BioLiP

PDB

BioLiP

PDB CCD ID:

C5Q

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O4

InChI:

InChI=1S/C17H13NO4/c19-17(20)15-10(5-6-14-16(15)22-9-21-14)7-11-8-18-13-4-2-1-3-12(11)13/h1-6,8,18H,7,9H2,(H,19,20)

InChIKey:

AKNDWQUYZFSAIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14
ACDLabs 12.01	O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4

Name:

5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000095920900

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).