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- ChemComp-UNI: 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-C... -

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Basic information

EntryDatabase: PDB chemical components / ID: UNI
NameName: 4-cyano-N-(3-cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-cycloocta[B]pyran-3-yl)methyl)phenyl benzensulfonamide

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Chemical information

Composition
Formula: C28H28N2O5S / Number of atoms: 64 / Formula weight: 504.597 / Formal charge: 0
Others

1hpo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UNI / Model coordinates PDB-ID: 1HPO
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 10.04N#Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
CACTVS 3.341OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

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SMILES CANONICAL

CACTVS 3.341OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

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InChI

InChI 1.03InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1

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InChIKey

InChI 1.03VCYQENLVFRTJIC-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-cyano-N-{3-[(S)-cyclopropyl(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)methyl]phenyl}benzenesulfonamide
OpenEye OEToolkits 1.5.04-cyano-N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[e]pyran-3-yl)methyl]phenyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-1hpo:
HIV-1 PROTEASE TRIPLE MUTANT/U103265 COMPLEX

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