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- ChemComp-YC8: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: YC8
NameName: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C16H16N2O3 / Number of atoms: 37 / Formula weight: 284.31 / Formal charge: 0
Others

5fp4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FP4
History
Create componentNov 27, 2015
Initial releaseJan 27, 2016
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

CACTVS 3.385OC(=O)c1ccncc1NC(=O)CCCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCC(=O)Nc2cnccc2C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccncc1NC(=O)CCCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCC(=O)Nc2cnccc2C(=O)O

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InChI

InChI 1.03InChI=1S/C16H16N2O3/c19-15(8-4-7-12-5-2-1-3-6-12)18-14-11-17-10-9-13(14)16(20)21/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)(H,20,21)

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InChIKey

InChI 1.03FLWYUGQMDDTDDS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-(4-phenylbutanoylamino)pyridine-4-carboxylic acid

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PDB entries

Showing all 3 items

PDB-5fp3:
Cell penetrant inhibitors of the JMJD2 (KDM4) and JARID1 (KDM5) families of histone lysine demethylases

PDB-5fp4:
Crystal structure of human KDM4D in complex with 3-(4- phenylbutanamido)pyridine-4-carboxylic acid

PDB-5fp7:
Crystal structure of human KDM4D in complex with 3-4-methylthiophen-2- yl methylaminopyridine-4-carboxylic acid

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