BioLiP

PDB

BioLiP

PDB CCD ID:

5ER

Number of entries in BioLiP:

Chemical formula:

C12 H9 N O4

InChI:

InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13,15H,(H,16,17)/b11-5-

InChIKey:

SELLASZPQWXBBE-WZUFQYTHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/C(=O)O)\O
CACTVS 3.385	OC(=O)\C(O)=C\C(=O)c1c[nH]c2ccccc12
ACDLabs 12.01	c2c(c1c(cccc1)n2)C([C@H]=C(C(O)=O)O)=O
CACTVS 3.385	OC(=O)C(O)=CC(=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)c(c[nH]2)C(=O)C=C(C(=O)O)O

Name:

(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid

ChEMBL:

CHEMBL449902

ZINC:

ZINC000101511441

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).