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- ChemComp-JDV: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl ... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JDV
NameName: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

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Chemical information

Composition
Formula: C33H41FN4O7S2 / Number of atoms: 88 / Formula weight: 688.83 / Formal charge: 0
Others

6mcs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JDV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MCS
History
Create componentSep 5, 2018
Initial releaseApr 24, 2019
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 12.01C21OCC3C(C(CO1)C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(s5)NC6CC6)(=O)=O)O)Cc7ccc(F)cc7)=O
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7

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InChI

InChI 1.03InChI=1S/C33H41FN4O7S2/c1-18(2)14-38(47(41,42)23-9-10-26-29(13-23)46-32(36-26)35-22-7-8-22)15-28(39)27(11-19-3-5-21(34)6-4-19)37-33(40)45-30-20-12-24-25(30)17-44-31(24)43-16-20/h3-6,9-10,13,18,20,22,24-25,27-28,30-31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,25-,27+,28-,30+,31+/m1/s1

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InChIKey

InChI 1.03VBIMXFCGAZTEQB-LZEUUTFHSA-N

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PDB entries

Showing all 3 items

PDB-6mcs:
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003

PDB-6ogl:
X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-003

PDB-6ogq:
X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-003

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