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- ChemComp-9VK: (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9VK
NameName: (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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Chemical information

Composition
Formula: C24H31NO3S / Number of atoms: 60 / Formula weight: 413.573 / Formal charge: 0
Others

5oi5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9VK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OI5
History
Create componentJul 18, 2017
Initial releaseMar 7, 2018
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

CACTVS 3.385Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1

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InChIKey

InChI 1.03YOZFKGIRMQRLJD-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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PDB entries

Showing all 2 items

PDB-5oi5:
Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1

PDB-5oia:
Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1

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