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- ChemComp-AB2: [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFO... -

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Basic information

EntryDatabase: PDB chemical components / ID: AB2
NameName: [1-((1S,2R)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl)-1H-1,2,3-triazol-4-yl]methyl (1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylcarbamate

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Chemical information

Composition
Formula: C34H41N5O7S / Number of atoms: 88 / Formula weight: 663.784 / Formal charge: 0
Others

1zp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AB2 / Model coordinates PDB-ID: 1ZP8
History
Create componentJun 8, 2005
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=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(n2nnc(c2)COC(=O)NC4c3ccccc3CC4O)Cc5ccccc5
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(COC(=O)N[CH]4[CH](O)Cc5ccccc45)nn3
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)COC(=O)NC3c4ccccc4CC3O)O)S(=O)(=O)c5ccc(cc5)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(COC(=O)N[C@H]4[C@H](O)Cc5ccccc45)nn3
OpenEye OEToolkits 1.5.0CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)O)S(=O)(=O)c5ccc(cc5)OC

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InChI

InChI 1.03InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33+/m0/s1

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InChIKey

InChI 1.03MEWAZRJLRMEJDV-LDLFXXLYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl [(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
OpenEye OEToolkits 1.5.0[1-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-1,2,3-triazol-4-yl]methyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate

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PDB entries

Showing all 2 items

PDB-1zp8:
HIV Protease with inhibitor AB-2

PDB-2hc0:
Structure of HIV protease 6X mutant in complex with AB-2.

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