BioLiP

PDB

BioLiP

PDB CCD ID:

CIW

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl N O5

InChI:

InChI=1S/C17H12ClNO5/c18-11-2-3-12-10(5-11)6-14(20)19(12)7-9-1-4-13-16(24-8-23-13)15(9)17(21)22/h1-5H,6-8H2,(H,21,22)

InChIKey:

ZWUIUQQUOGIKGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4
CACTVS 3.370	OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCOc14
ACDLabs 12.01	Clc1cc2c(cc1)N(C(=O)C2)Cc3ccc4OCOc4c3C(=O)O

Name:

5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000066166931

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).