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- ChemComp-983: (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 983
NameName: (5S,9R,10R,12S)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-isopropyl-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide

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Chemical information

Composition
Formula: C31H40N3O8PS / Number of atoms: 84 / Formula weight: 645.703 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 983 / Ideal coordinates details: Corina V3.40
History
Create componentApr 26, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)Cc3ccccc3)C(C)C
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)C[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)CC(Cc1ccccc1)NC(=O)OCc2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
OpenEye OEToolkits 1.5.0CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C31H40N3O8PS/c1-22(2)29(43(38,39)20-28(30(35)36)26-15-9-14-25(16-26)18-32)34-44(40,41)21-27(17-23-10-5-3-6-11-23)33-31(37)42-19-24-12-7-4-8-13-24/h3-16,22,27-29,34H,17-21,32H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)/t27-,28-,29+/m0/s1

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InChIKey

InChI 1.03FGYZBAFIDVPVGG-YTCPBCGMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S,9R,10R,12S)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-(1-methylethyl)-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide
OpenEye OEToolkits 1.5.0(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propyl]sulfonylamino]propyl]phosphoryl]propanoic acid

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PDB entries

Showing all 1 items

PDB-2pjb:
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-{[1-((S)-2-benzyloxycarbonylamino-3-phenyl-propane-1-sulfonylamino)-2-methyl-propyl]-hydroxy-phosphinoyl}-propionic acid COMPLEX

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