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- ChemComp-K5T: (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5T
NameName: (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid
Composition
Formula: C27H47N11O11 / Number of atoms: 96 / Formula weight: 701.729 / Formal charge: 0
Others

6rje

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K5T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RJE
History
Create componentApr 26, 2019
Initial releaseOct 16, 2019
External linksChemSpider / TOXNET, NIH / PubChem / ChEMBL

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[CH](C)C(O)=O)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)O)C(=O)N)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(O)=O)C(N)=O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(=O)N)N

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InChI

InChI 1.03InChI=1S/C27H47N11O11/c1-14(29)25(46)38-16(24(30)45)6-7-18(39)37-17(26(47)36-15(2)27(48)49)5-3-4-8-31-20(41)10-33-22(43)12-35-23(44)13-34-21(42)11-32-19(40)9-28/h14-17H,3-13,28-29H2,1-2H3,(H2,30,45)(H,31,41)(H,32,40)(H,33,43)(H,34,42)(H,35,44)(H,36,47)(H,37,39)(H,38,46)(H,48,49)/t14-,15+,16+,17-/m0/s1

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InChIKey

InChI 1.03HUYIRRKHPBSVEV-HZMVEIRTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.7(2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid

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PDB entries

Showing all 2 items

PDB-6rje:
Lysostaphin SH3b P4-G5 complex, homesource dataset

PDB-6rk4:
Lysostaphin SH3b P4-G5 complex, synchrotron dataset

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