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- ChemComp-UOV: N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: UOV
NameName: N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

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Chemical information

Composition
Formula: C21H24N2O2 / Number of atoms: 49 / Formula weight: 336.427 / Formal charge: 0
Others

6x5b

Type: non-polymer / PDB classification: HETAIN / Three letter code: UOV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X5B
History
Create componentMay 26, 2020
Initial releaseOct 21, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01C1N(CCC2(C1)CCO2)C(=O)Nc4ccc(c3ccc(C)cc3)cc4
CACTVS 3.385Cc1ccc(cc1)c2ccc(NC(=O)N3CCC4(CCO4)CC3)cc2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2ccc(cc2)NC(=O)N3CCC4(CC3)CCO4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2ccc(NC(=O)N3CCC4(CCO4)CC3)cc2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2ccc(cc2)NC(=O)N3CCC4(CC3)CCO4

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InChI

InChI 1.03InChI=1S/C21H24N2O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)22-20(24)23-13-10-21(11-14-23)12-15-25-21/h2-9H,10-15H2,1H3,(H,22,24)

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InChIKey

InChI 1.03WYXWIBFERBQYBG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4'-methyl[1,1'-biphenyl]-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[4-(4-methylphenyl)phenyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

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PDB entries

Showing all 2 items

PDB-6x5b:
Symmetric model of CD4- and 17-bound B41 HIV-1 Env SOSIP in complex with small molecule GO52

PDB-6x5c:
Asymmetric model of CD4-bound B41 HIV-1 Env SOSIP in complex with small molecule GO52

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