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- ChemComp-DLJ: 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}me... -

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Basic information

EntryDatabase: PDB chemical components / ID: DLJ
NameName: 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

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Chemical information

Composition
Formula: C22H24ClN3O3 / Number of atoms: 53 / Formula weight: 413.897 / Formal charge: 0
Others

6bgy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BGY
History
Create componentOct 31, 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 12.01C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)CC4CCCN4C
CACTVS 3.385CN1CCC[CH]1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCC[C@@H]1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)/t14-,21+/m1/s1

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InChIKey

InChI 1.03FLCRYTPTFPDXRU-SZNDQCEHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.62-[(~{S})-(2-chlorophenyl)-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethoxy]methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6bgy:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound 46)

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