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- ChemComp-P3V: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3V
NameName: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate

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Chemical information

Composition
Formula: C27H37N3O8S / Number of atoms: 76 / Formula weight: 563.663 / Formal charge: 0
Others

6pu8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P3V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PU8
History
Create componentJul 25, 2019
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01Nc1ccc(cc1)S(=O)(=O)N(CC(C(Cc2ccccc2)NC(=O)OC3C4C(OC3)OCC4)(O)O)CC(C)C
CACTVS 3.385CC(C)CN(CC(O)(O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)N

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(CC(O)(O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 2.0.7CC(C)CN(CC([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)N

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InChI

InChI 1.03InChI=1S/C27H37N3O8S/c1-18(2)15-30(39(34,35)21-10-8-20(28)9-11-21)17-27(32,33)24(14-19-6-4-3-5-7-19)29-26(31)38-23-16-37-25-22(23)12-13-36-25/h3-11,18,22-25,32-33H,12-17,28H2,1-2H3,(H,29,31)/t22-,23-,24-,25+/m0/s1

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InChIKey

InChI 1.03SEALSZHQUGCNGX-OJJQZRKESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 2.0.7[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S})-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3,3-bis(oxidanyl)-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6pu8:
Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir

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