BioLiP

PDB

BioLiP

PDB CCD ID:

BSV

Number of entries in BioLiP:

Chemical formula:

C14 H14 O4

InChI:

InChI=1S/C14H14O4/c1-8-2-3-10(9-4-5-9)6-11(8)12(15)7-13(16)14(17)18/h2-3,6-7,9,16H,4-5H2,1H3,(H,17,18)/b13-7-

InChIKey:

ATXCBLFFUXEDGX-QPEQYQDCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1C(=O)/C=C(O)/C(O)=O)C2CC2
CACTVS 3.385	Cc1ccc(cc1C(=O)C=C(O)C(O)=O)C2CC2
ACDLabs 12.01	C(/C(c1c(C)ccc(c1)C2CC2)=O)=C(\C(O)=O)O
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1C(=O)C=C(C(=O)O)O)C2CC2
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1C(=O)/C=C(/C(=O)O)\O)C2CC2

Name:

(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid

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).