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- ChemComp-H5Y: 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxypheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: H5Y
NameName: 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C23H27N5O4 / Number of atoms: 59 / Formula weight: 437.492 / Formal charge: 0
Others

6dqc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H5Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DQC
History
Create componentJun 11, 2018
Initial releaseJun 12, 2019
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 12.01c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
CACTVS 3.385CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
OpenEye OEToolkits 2.0.6CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
OpenEye OEToolkits 2.0.6CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)

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InChIKey

InChI 1.03ICCHWGKLRKRQKD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.62-[4-[2-(dimethylamino)ethyl-ethyl-carbamoyl]-5-(4-methoxyphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6dqc:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N50 i.e. 2-(4-((2-(dimethylamino)ethyl)(ethyl)carbamoyl)-5-(4-methoxyphenyl)-1H-pyrazol-1-yl)isonicotinic acid

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