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- ChemComp-V9H: 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9H
NameName: 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
Synonyms: N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide

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Chemical information

Composition
Formula: C20H26N4O3 / Number of atoms: 53 / Formula weight: 370.445 / Formal charge: 0
Others

7oe5

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OE5
History
Create componentMay 1, 2021
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(=O)N[CH]3CC[CH](O)CC3
OpenEye OEToolkits 2.0.7CC(c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC3)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(n(n1)[C@@H](C)c2ccccc2)C(=O)N[C@H]3CC[C@H](O)CC3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC3)O

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InChI

InChI 1.03InChI=1S/C20H26N4O3/c1-13(14-6-4-3-5-7-14)24-18(12-17(23-24)19(26)21-2)20(27)22-15-8-10-16(25)11-9-15/h3-7,12-13,15-16,25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t13-,15-,16-/m0/s1

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InChIKey

InChI 1.03LEXSRVMWXAFLMV-BPUTZDHNSA-N

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PDB entries

Showing all 1 items

PDB-7oe5:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-hydroxycyclohexyl-N3-methyl-1-phenylethyl-1H-pyrazole-3,5-dicarboxamide

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