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- ChemComp-DKV: 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: DKV
NameName: 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

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Chemical information

Composition
Formula: C22H21ClF2N2O3 / Number of atoms: 51 / Formula weight: 434.864 / Formal charge: 0
Others

6bgx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BGX
History
Create componentOct 30, 2017
Initial releaseMar 28, 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

ACDLabs 12.01c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl)OCC4CCC(F)(CC4)F
CACTVS 3.385OC(=O)c1ccnc2cc([nH]c12)[CH](OCC3CCC(F)(F)CC3)c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCC3CCC(F)(F)CC3)c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C22H21ClF2N2O3/c23-16-4-2-1-3-14(16)20(30-12-13-5-8-22(24,25)9-6-13)18-11-17-19(27-18)15(21(28)29)7-10-26-17/h1-4,7,10-11,13,20,27H,5-6,8-9,12H2,(H,28,29)/t20-/m0/s1

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InChIKey

InChI 1.03OZTBUBVWGCXOMR-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.62-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]methoxy-(2-chlorophenyl)methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6bgx:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42)

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