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- ChemComp-C7U: (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7U
NameName: (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate

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Chemical information

Composition
Formula: C29H37ClN4O8S / Number of atoms: 80 / Formula weight: 637.144 / Formal charge: 0
Others

5ah6

Type: non-polymer / PDB classification: HETAIN / Three letter code: C7U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AH6
History
Create componentFeb 5, 2015
Initial releaseMay 6, 2015
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 12.01O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(Cl)COC4OC3)Cc5ccccc5
CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](Cl)[CH]45
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC

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SMILES CANONICAL

CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC

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InChI

InChI 1.03InChI=1S/C29H37ClN4O8S/c1-17(2)13-34(43(37,38)19-9-10-21-24(12-19)41-28(31-3)32-21)14-23(35)22(11-18-7-5-4-6-8-18)33-29(36)42-25-16-40-27-26(25)20(30)15-39-27/h4-10,12,17,20,22-23,25-27,35H,11,13-16H2,1-3H3,(H,31,32)(H,33,36)/t20-,22-,23+,25-,26-,27+/m0/s1

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InChIKey

InChI 1.03NMOHOBUCXYUGEV-UUVBTYKWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
OpenEye OEToolkits 1.7.6[(3R,3aS,4R,6aS)-4-chloranyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5ah6:
Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II)

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