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- ChemComp-GR8: (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GR8
NameName: (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

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Chemical information

Composition
Formula: C34H42F2N4O7S2 / Number of atoms: 91 / Formula weight: 720.847 / Formal charge: 0
Others

6cdj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CDJ
History
Create componentFeb 9, 2018
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3CO[CH]4OCC[CH]2[CH]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC3COC4C3C2CCO4)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](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4OCC[C@H]2[C@H]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@@H]2C[C@@H]3CO[C@H]4[C@@H]3[C@@H]2CCO4)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7

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InChI

InChI 1.03InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1

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InChIKey

InChI 1.03NIZKZMLJMFCQSW-FQOBIZQLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
OpenEye OEToolkits 2.0.6[(1~{S},4~{S},6~{R},7~{S},11~{S})-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl] ~{N}-[(2~{S},3~{R})-1-[3,5-bis(fluoranyl)phenyl]-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6cdj:
HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand

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