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- ChemComp-031: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 031
NameName: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate

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Chemical information

Composition
Formula: C30H39N3O8S / Number of atoms: 81 / Formula weight: 601.711 / Formal charge: 0
Others

3h5b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H5B
History
Create componentApr 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C1NC(CC1)CN(S(=O)(=O)c2ccc(OC)cc2)CC(O)C(NC(=O)OC4CC3C(OCC3)C4)Cc5ccccc5
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4CCO[CH]4C3)C[CH]5CCC(=O)N5
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N(CC2CCC(=O)N2)CC(C(Cc3ccccc3)NC(=O)OC4CC5CCOC5C4)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CCO[C@@H]4C3)C[C@H]5CCC(=O)N5
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@@](C[C@H]2CCC(=O)N2)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@@H]4C[C@@H]5CCO[C@@H]5C4)O

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InChI

InChI 1.03InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1

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InChIKey

InChI 1.03RPIALZPTIFOQGC-CXLNPQPMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
OpenEye OEToolkits 1.5.0[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[[(2R)-5-oxopyrrolidin-2-yl]methyl]amino]-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 6 items

PDB-3h5b:
Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031

PDB-3vf5:
Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031

PDB-3vf7:
Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031

PDB-3vfa:
Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031

PDB-3vfb:
Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031

PDB-4j55:
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-02031

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