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- ChemComp-INU: N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRA... -

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Basic information

EntryDatabase: PDB chemical components / ID: INU
NameName: N-(3-cyclopropyl(5,6,7,8,9,10-hexahydro-2-oxo-2H-cycloocta[B]pyran-3-yl)methyl)phenylbenzensulfonamide

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Chemical information

Composition
Formula: C27H29NO5S / Number of atoms: 63 / Formula weight: 479.588 / Formal charge: 0
Others

7upj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INU / Model coordinates PDB-ID: 7UPJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04O=S(=O)(c1ccccc1)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
CACTVS 3.341OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)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)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

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InChI

InChI 1.03InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1

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InChIKey

InChI 1.03GDRNWAKVNIROCG-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{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 1.5.0N-[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-7upj:
HIV-1 PROTEASE/U101935 COMPLEX

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