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- ChemComp-76A: 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76A
NameName: 3-(4'-hydroxybiphenyl-4-yl)-N-(4-hydroxycyclohexyl)-1,4-dihydroindeno[1,2-C]pyrazole-6-carboxamide
Synonyms: 3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]PYRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE

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Chemical information

Composition
Formula: C29H27N3O3 / Number of atoms: 62 / Formula weight: 465.543 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76A / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 31, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem_TPharma / Wikipedia search / Google search

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Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC1CCC(O)CC1)c2cc6c(cc2)c3c(c(nn3)c5ccc(c4ccc(O)cc4)cc5)C6
CACTVS 3.341O[CH]1CC[CH](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(cc2)O)c3c4c([nH]n3)-c5ccc(cc5C4)C(=O)NC6CCC(CC6)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1CC[C@@H](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(cc2)O)c3c4c([nH]n3)-c5ccc(cc5C4)C(=O)NC6CCC(CC6)O

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InChI

InChI 1.03InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-

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InChIKey

InChI 1.03VKPCXCHYSBVEMW-HCGLCNNCSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(4'-hydroxybiphenyl-4-yl)-N-(trans-4-hydroxycyclohexyl)-1,4-dihydroindeno[1,2-c]pyrazole-6-carboxamide
OpenEye OEToolkits 1.5.0N-(4-hydroxycyclohexyl)-3-[4-(4-hydroxyphenyl)phenyl]-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide

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PDB entries

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PDB-2e9n:
Structure of h-CHK1 complexed with A767085

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