PDBx/mmCIF: akuDownload

data_AKU
# 
_chem_comp.id                                    AKU 
_chem_comp.name                                  "(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-11-08 
_chem_comp.pdbx_modified_date                    2019-10-18 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        364.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AKU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6INK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
AKU C4  C1  C 0 1 Y N N 25.289 76.478 24.805 -1.895 1.054  0.715  C4  AKU 1  
AKU C14 C2  C 0 1 N N N 25.170 76.435 29.176 1.893  -1.255 0.576  C14 AKU 2  
AKU C5  C3  C 0 1 Y N N 24.594 77.439 25.549 -1.805 -0.287 0.366  C5  AKU 3  
AKU C6  C4  C 0 1 Y N N 23.678 78.269 24.910 -2.805 -0.874 -0.378 C6  AKU 4  
AKU C11 C5  C 0 1 N N N 26.614 74.529 23.303 -1.994 3.657  1.446  C11 AKU 5  
AKU C7  C6  C 0 1 N N S 24.908 77.574 27.012 -0.585 -1.049 0.821  C7  AKU 6  
AKU C8  C7  C 0 1 N N N 22.988 79.098 27.166 -1.363 -2.888 -0.700 C8  AKU 7  
AKU C9  C8  C 0 1 N N N 22.926 79.330 25.673 -2.781 -2.326 -0.777 C9  AKU 8  
AKU C10 C9  C 0 1 N N N 23.232 77.863 20.700 -6.069 1.277  -1.593 C10 AKU 9  
AKU C12 C10 C 0 1 N N N 25.119 79.650 28.320 -0.454 -3.396 1.528  C12 AKU 10 
AKU C13 C11 C 0 1 N N N 24.457 76.351 27.832 0.636  -0.573 0.031  C13 AKU 11 
AKU N1  N1  N 0 1 N N N 24.370 78.824 27.557 -0.785 -2.484 0.592  N1  AKU 12 
AKU N2  N2  N 0 1 Y N N 26.324 73.643 31.306 4.728  -0.681 -1.701 N2  AKU 13 
AKU C3  C12 C 0 1 Y N N 25.072 76.333 23.456 -2.986 1.809  0.324  C3  AKU 14 
AKU C1  C13 C 0 1 Y N N 23.464 78.121 23.531 -3.896 -0.114 -0.783 C1  AKU 15 
AKU C15 C14 C 0 1 Y N N 25.641 75.146 29.781 3.096  -0.786 -0.201 C15 AKU 16 
AKU C16 C15 C 0 1 Y N N 25.915 74.932 31.101 3.652  -1.400 -1.257 C16 AKU 17 
AKU C17 C16 C 0 1 Y N N 26.330 72.983 30.106 4.898  0.439  -0.919 C17 AKU 18 
AKU C18 C17 C 0 1 Y N N 25.907 73.896 29.114 3.881  0.424  0.054  C18 AKU 19 
AKU C19 C18 C 0 1 Y N N 26.672 71.663 29.810 5.817  1.484  -0.927 C19 AKU 20 
AKU C2  C19 C 0 1 Y N N 24.138 77.163 22.804 -3.996 1.219  -0.429 C2  AKU 21 
AKU C20 C20 C 0 1 Y N N 26.582 71.264 28.498 5.721  2.487  0.012  C20 AKU 22 
AKU C21 C21 C 0 1 Y N N 26.168 72.143 27.498 4.716  2.467  0.970  C21 AKU 23 
AKU C22 C22 C 0 1 Y N N 25.832 73.448 27.789 3.802  1.452  0.995  C22 AKU 24 
AKU O1  O1  O 0 1 N N N 23.995 76.930 21.462 -5.072 1.951  -0.823 O1  AKU 25 
AKU O2  O2  O 0 1 N N N 25.695 75.409 22.660 -3.070 3.121  0.673  O2  AKU 26 
AKU O3  O3  O 0 1 N N N 24.715 80.656 28.876 -0.630 -4.576 1.313  O3  AKU 27 
AKU H1  H1  H 0 1 N N N 26.007 75.840 25.299 -1.110 1.509  1.300  H1  AKU 28 
AKU H2  H2  H 0 1 N N N 26.051 77.081 29.044 2.018  -0.998 1.628  H2  AKU 29 
AKU H3  H3  H 0 1 N N N 24.476 76.903 29.890 1.793  -2.335 0.475  H3  AKU 30 
AKU H4  H4  H 0 1 N N N 27.044 73.840 22.561 -2.186 4.709  1.655  H4  AKU 31 
AKU H5  H5  H 0 1 N N N 27.420 75.116 23.768 -1.913 3.109  2.385  H5  AKU 32 
AKU H6  H6  H 0 1 N N N 26.088 73.951 24.077 -1.063 3.562  0.888  H6  AKU 33 
AKU H7  H7  H 0 1 N N N 26.003 77.622 27.101 -0.421 -0.870 1.883  H7  AKU 34 
AKU H8  H8  H 0 1 N N N 22.628 79.995 27.692 -1.393 -3.976 -0.766 H8  AKU 35 
AKU H9  H9  H 0 1 N N N 22.354 78.239 27.431 -0.761 -2.486 -1.515 H9  AKU 36 
AKU H10 H10 H 0 1 N N N 23.367 80.312 25.447 -3.428 -2.892 -0.108 H10 AKU 37 
AKU H11 H11 H 0 1 N N N 21.873 79.319 25.354 -3.150 -2.423 -1.798 H11 AKU 38 
AKU H12 H12 H 0 1 N N N 23.207 77.544 19.648 -5.623 0.895  -2.511 H12 AKU 39 
AKU H13 H13 H 0 1 N N N 22.206 77.906 21.094 -6.476 0.448  -1.014 H13 AKU 40 
AKU H14 H14 H 0 1 N N N 23.694 78.859 20.770 -6.870 1.974  -1.841 H14 AKU 41 
AKU H15 H15 H 0 1 N N N 26.161 79.398 28.448 -0.031 -3.075 2.469  H15 AKU 42 
AKU H16 H16 H 0 1 N N N 23.367 76.375 27.979 0.736  0.507  0.132  H16 AKU 43 
AKU H17 H17 H 0 1 N N N 24.737 75.423 27.312 0.511  -0.830 -1.021 H17 AKU 44 
AKU H18 H18 H 0 1 N N N 26.577 73.247 32.189 5.291  -0.925 -2.453 H18 AKU 45 
AKU H19 H19 H 0 1 N N N 22.759 78.769 23.031 -4.677 -0.571 -1.372 H19 AKU 46 
AKU H20 H20 H 0 1 N N N 25.822 75.678 31.877 3.303  -2.325 -1.692 H20 AKU 47 
AKU H21 H21 H 0 1 N N N 26.995 70.981 30.582 6.602  1.508  -1.668 H21 AKU 48 
AKU H22 H22 H 0 1 N N N 26.837 70.248 28.236 6.435  3.297  0.004  H22 AKU 49 
AKU H23 H23 H 0 1 N N N 26.109 71.795 26.477 4.655  3.261  1.699  H23 AKU 50 
AKU H24 H24 H 0 1 N N N 25.514 74.118 27.004 3.023  1.443  1.743  H24 AKU 51 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
AKU C10 O1  SING N N 1  
AKU O1  C2  SING N N 2  
AKU O2  C11 SING N N 3  
AKU O2  C3  SING N N 4  
AKU C2  C3  DOUB Y N 5  
AKU C2  C1  SING Y N 6  
AKU C3  C4  SING Y N 7  
AKU C1  C6  DOUB Y N 8  
AKU C4  C5  DOUB Y N 9  
AKU C6  C5  SING Y N 10 
AKU C6  C9  SING N N 11 
AKU C5  C7  SING N N 12 
AKU C9  C8  SING N N 13 
AKU C7  N1  SING N N 14 
AKU C7  C13 SING N N 15 
AKU C8  N1  SING N N 16 
AKU C21 C22 DOUB Y N 17 
AKU C21 C20 SING Y N 18 
AKU N1  C12 SING N N 19 
AKU C22 C18 SING Y N 20 
AKU C13 C14 SING N N 21 
AKU C12 O3  DOUB N N 22 
AKU C20 C19 DOUB Y N 23 
AKU C18 C15 SING Y N 24 
AKU C18 C17 DOUB Y N 25 
AKU C14 C15 SING N N 26 
AKU C15 C16 DOUB Y N 27 
AKU C19 C17 SING Y N 28 
AKU C17 N2  SING Y N 29 
AKU C16 N2  SING Y N 30 
AKU C4  H1  SING N N 31 
AKU C14 H2  SING N N 32 
AKU C14 H3  SING N N 33 
AKU C11 H4  SING N N 34 
AKU C11 H5  SING N N 35 
AKU C11 H6  SING N N 36 
AKU C7  H7  SING N N 37 
AKU C8  H8  SING N N 38 
AKU C8  H9  SING N N 39 
AKU C9  H10 SING N N 40 
AKU C9  H11 SING N N 41 
AKU C10 H12 SING N N 42 
AKU C10 H13 SING N N 43 
AKU C10 H14 SING N N 44 
AKU C12 H15 SING N N 45 
AKU C13 H16 SING N N 46 
AKU C13 H17 SING N N 47 
AKU N2  H18 SING N N 48 
AKU C1  H19 SING N N 49 
AKU C16 H20 SING N N 50 
AKU C19 H21 SING N N 51 
AKU C20 H22 SING N N 52 
AKU C21 H23 SING N N 53 
AKU C22 H24 SING N N 54 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
AKU SMILES           ACDLabs              12.01 "c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4"                                                                                                         
AKU InChI            InChI                1.03  "InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1" 
AKU InChIKey         InChI                1.03  PIORUUQSJASDET-FQEVSTJZSA-N                                                                                                                          
AKU SMILES_CANONICAL CACTVS               3.385 "COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC"                                                                                                   
AKU SMILES           CACTVS               3.385 "COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC"                                                                                                     
AKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4"                                                                                                 
AKU SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3cccc4"                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
AKU "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde"          
AKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S})-1-[2-(1~{H}-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AKU "Create component" 2018-11-08 PDBJ 
AKU "Initial release"  2019-10-23 RCSB 
# 
171916
PDB entries from 2020-12-02