PDBx/mmCIF: k7dDownload

data_K7D
# 
_chem_comp.id                                    K7D 
_chem_comp.name                                  "4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-11-05 
_chem_comp.pdbx_modified_date                    2019-11-01 
_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                        265.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K7D 
_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        6MYZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
K7D C10 C1  C 0 1 Y N N 4.631 -16.940 -30.691 -3.663 -0.256 -0.866 C10 K7D 1  
K7D C13 C2  C 0 1 Y N N 5.717 -19.100 -32.035 -3.768 1.911  0.861  C13 K7D 2  
K7D C15 C3  C 0 1 Y N N 7.312 -15.609 -29.699 -1.656 -2.322 0.150  C15 K7D 3  
K7D C17 C4  C 0 1 Y N N 8.228 -13.473 -30.311 0.712  -2.700 0.139  C17 K7D 4  
K7D C02 C5  C 0 1 N N N 7.331 -11.484 -34.711 3.756  1.324  -0.108 C02 K7D 5  
K7D C04 C6  C 0 1 N N N 7.146 -12.630 -33.714 2.429  0.693  -0.060 C04 K7D 6  
K7D C05 C7  C 0 1 N N N 6.388 -13.776 -33.983 1.283  1.462  -0.112 C05 K7D 7  
K7D C07 C8  C 0 1 Y N N 6.837 -14.677 -31.890 -0.155 -0.435 0.030  C07 K7D 8  
K7D C08 C9  C 0 1 Y N N 6.689 -15.720 -30.935 -1.459 -0.950 0.073  C08 K7D 9  
K7D C09 C10 C 0 1 Y N N 5.935 -16.870 -31.165 -2.624 -0.032 0.035  C09 K7D 10 
K7D C11 C11 C 0 1 Y N N 3.868 -18.081 -30.894 -4.741 0.605  -0.901 C11 K7D 11 
K7D C12 C12 C 0 1 Y N N 4.413 -19.163 -31.570 -4.794 1.686  -0.040 C12 K7D 12 
K7D C14 C13 C 0 1 Y N N 6.480 -17.959 -31.831 -2.682 1.059  0.900  C14 K7D 13 
K7D C16 C14 C 0 1 Y N N 8.080 -14.491 -29.384 -0.575 -3.188 0.185  C16 K7D 14 
K7D C18 C15 C 0 1 Y N N 7.600 -13.573 -31.566 0.931  -1.324 0.055  C18 K7D 15 
K7D C19 C16 C 0 1 N N N 7.765 -12.524 -32.488 2.298  -0.771 0.010  C19 K7D 16 
K7D N06 N1  N 0 1 N N N 6.241 -14.761 -33.098 0.059  0.922  -0.052 N06 K7D 17 
K7D O01 O1  O 0 1 N N N 8.348 -11.460 -35.451 3.851  2.534  -0.165 O01 K7D 18 
K7D O03 O2  O 0 1 N N N 6.482 -10.569 -34.806 4.866  0.560  -0.089 O03 K7D 19 
K7D O20 O3  O 0 1 N N N 8.420 -11.565 -32.234 3.277  -1.496 0.028  O20 K7D 20 
K7D H1  H1  H 0 1 N N N 4.208 -16.100 -30.160 -3.623 -1.100 -1.539 H1  K7D 21 
K7D H2  H2  H 0 1 N N N 6.142 -19.943 -32.559 -3.815 2.756  1.531  H2  K7D 22 
K7D H3  H3  H 0 1 N N N 7.199 -16.400 -28.972 -2.660 -2.718 0.187  H3  K7D 23 
K7D H4  H4  H 0 1 N N N 8.824 -12.605 -30.071 1.551  -3.380 0.167  H4  K7D 24 
K7D H6  H6  H 0 1 N N N 5.904 -13.865 -34.944 1.377  2.535  -0.189 H6  K7D 25 
K7D H7  H7  H 0 1 N N N 2.853 -18.127 -30.527 -5.544 0.434  -1.602 H7  K7D 26 
K7D H8  H8  H 0 1 N N N 3.822 -20.052 -31.733 -5.642 2.354  -0.067 H8  K7D 27 
K7D H9  H9  H 0 1 N N N 7.498 -17.918 -32.190 -1.882 1.236  1.604  H9  K7D 28 
K7D H10 H10 H 0 1 N N N 8.559 -14.418 -28.419 -0.743 -4.253 0.250  H10 K7D 29 
K7D H11 H11 H 0 1 N N N 6.756 -9.950  -35.472 5.716  1.020  -0.123 H11 K7D 30 
K7D H5  H5  H 0 1 N N N 5.689 -15.562 -33.329 -0.711 1.511  -0.093 H5  K7D 31 
# 
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 
K7D O01 C02 DOUB N N 1  
K7D O03 C02 SING N N 2  
K7D C02 C04 SING N N 3  
K7D C05 C04 DOUB N N 4  
K7D C05 N06 SING N N 5  
K7D C04 C19 SING N N 6  
K7D N06 C07 SING N N 7  
K7D C19 O20 DOUB N N 8  
K7D C19 C18 SING N N 9  
K7D C13 C14 DOUB Y N 10 
K7D C13 C12 SING Y N 11 
K7D C07 C18 DOUB Y N 12 
K7D C07 C08 SING Y N 13 
K7D C14 C09 SING Y N 14 
K7D C12 C11 DOUB Y N 15 
K7D C18 C17 SING Y N 16 
K7D C09 C08 SING N N 17 
K7D C09 C10 DOUB Y N 18 
K7D C08 C15 DOUB Y N 19 
K7D C11 C10 SING Y N 20 
K7D C17 C16 DOUB Y N 21 
K7D C15 C16 SING Y N 22 
K7D C10 H1  SING N N 23 
K7D C13 H2  SING N N 24 
K7D C15 H3  SING N N 25 
K7D C17 H4  SING N N 26 
K7D C05 H6  SING N N 27 
K7D C11 H7  SING N N 28 
K7D C12 H8  SING N N 29 
K7D C14 H9  SING N N 30 
K7D C16 H10 SING N N 31 
K7D O03 H11 SING N N 32 
K7D N06 H5  SING N N 33 
# 
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 
K7D SMILES           ACDLabs              12.01 "c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3"                                                                      
K7D InChI            InChI                1.03  "InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)" 
K7D InChIKey         InChI                1.03  IYZQCKZKSCOMCY-UHFFFAOYSA-N                                                                                
K7D SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O"                                                                        
K7D SMILES           CACTVS               3.385 "OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O"                                                                        
K7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O"                                                                      
K7D SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O"                                                                      
# 
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 
K7D "SYSTEMATIC NAME" ACDLabs              12.01 "4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid"      
K7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanylidene-8-phenyl-1~{H}-quinoline-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K7D "Create component" 2018-11-05 RCSB 
K7D "Initial release"  2019-11-06 RCSB 
# 
171916
PDB entries from 2020-12-02