BioLiP

PDB

BioLiP

PDB CCD ID:

5EQ

Number of entries in BioLiP:

Chemical formula:

C12 H9 N O4

InChI:

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

InChIKey:

RXKHOPODWJSWRS-WDZFZDKYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)\C(O)=C\C(=O)c1ccc2[nH]ccc2c1
OpenEye OEToolkits 1.9.2	c1cc2c(cc[nH]2)cc1C(=O)C=C(C(=O)O)O
ACDLabs 12.01	c1cc2nccc2cc1C([C@H]=C(C(=O)O)O)=O
CACTVS 3.385	OC(=O)C(O)=CC(=O)c1ccc2[nH]ccc2c1

Name:

(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid

ZINC:

ZINC000584904892

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).