BioLiP

PDB

BioLiP

PDB CCD ID:

NO1

Number of entries in BioLiP:

Chemical formula:

C11 H11 N O3

InChI:

InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15)

InChIKey:

BSECKLZXEJBFRE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1c2c(cccc2[nH]c1C(=O)O)CO
ACDLabs 10.04	O=C(O)c2c(c1c(cccc1n2)CO)C
CACTVS 3.352	Cc1c([nH]c2cccc(CO)c12)C(O)=O

Name:

4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid

ZINC:

ZINC000058638859

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).