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- ChemComp-79G: (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](... -

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Basic information

EntryDatabase: PDB chemical components / ID: 79G
NameName: (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

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Chemical information

Composition
Formula: C31H39N3O6S / Number of atoms: 80 / Formula weight: 581.723 / Formal charge: 0
Others

4rvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 79G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RVX
History
Create componentJan 23, 2015
Initial releaseMay 4, 2016
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 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)c3ccc2OCCC(c2c3)N)Cc4ccccc4
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)c3ccc4OCC[CH](N)c4c3
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2ccc3c(c2)C(CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3ccc4OCC[C@H](N)c4c3
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@@H]([C@H](Cc1ccccc1)NC(=O)c2ccc3c(c2)[C@H](CCO3)N)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C31H39N3O6S/c1-21(2)19-34(41(37,38)25-12-10-24(39-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-40-30/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29-/m0/s1

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InChIKey

InChI 1.03YPJHJNRFPZWLPW-AWCRTANDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
OpenEye OEToolkits 1.7.6(4S)-4-azanyl-N-[(2S,3S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

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PDB entries

Showing all 1 items

PDB-4rvx:
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079

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