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- ChemComp-YUK: 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: YUK
NameName: 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide

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Chemical information

Composition
Formula: C31H29N5O2 / Number of atoms: 67 / Formula weight: 503.594 / Formal charge: 0
Others

3wq9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YUK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WQ9
History
Create componentFeb 5, 2014
Initial releaseFeb 25, 2015
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

ACDLabs 12.01O=C(N)c2ccc(cc2NC1CCC(O)CC1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6
CACTVS 3.385NC(=O)c1ccc(cc1N[CH]2CC[CH](O)CC2)c3nccc4c(cccc34)n5cnc(c5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cn(cn2)c3cccc4c3ccnc4c5ccc(c(c5)NC6CCC(CC6)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3nccc4c(cccc34)n5cnc(c5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cn(cn2)c3cccc4c3ccnc4c5ccc(c(c5)NC6CCC(CC6)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C31H29N5O2/c32-31(38)26-14-9-21(17-27(26)35-22-10-12-23(37)13-11-22)30-25-7-4-8-29(24(25)15-16-33-30)36-18-28(34-19-36)20-5-2-1-3-6-20/h1-9,14-19,22-23,35,37H,10-13H2,(H2,32,38)/t22-,23-

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InChIKey

InChI 1.03NQRACEXQFXRLDY-YHBQERECSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
OpenEye OEToolkits 1.7.62-[(4-oxidanylcyclohexyl)amino]-4-[5-(4-phenylimidazol-1-yl)isoquinolin-1-yl]benzamide

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PDB entries

Showing all 1 items

PDB-3wq9:
Crystal structure of Hsp90-alpha N-terminal domain in complex with 2-(4-Hydroxy-cyclohexylamino)-4-[5-(4-phenyl-imidazol-1-yl)-isoquinolin-1-yl]-benzamide

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