BioLiP

PDB

BioLiP

PDB CCD ID:

YQH

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O4

InChI:

InChI=1S/C16H13N3O4/c1-9(20)11-3-5-12(6-4-11)19-16(22)13(7-17)15(21)14-8-18-23-10(14)2/h3-6,8,21H,1-2H3,(H,19,22)/b15-13-

InChIKey:

QDFLPOTVNLFIHJ-SQFISAMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)C(=O)C)O
OpenEye OEToolkits 2.0.7	Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(cc2)C(=O)C)/O
CACTVS 3.385	CC(=O)c1ccc(NC(=O)C(C#N)=C(O)c2cnoc2C)cc1
ACDLabs 12.01	Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)C(C)=O
CACTVS 3.385	CC(=O)c1ccc(NC(=O)/C(C#N)=C(O)/c2cnoc2C)cc1

Name:

(2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).