BioLiP

PDB

BioLiP

PDB CCD ID:

IMV

Number of entries in BioLiP:

Chemical formula:

C17 H13 N O5

InChI:

InChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21)

InChIKey:

WSADZPAZSYSTNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2N(c1ccccc1C2)Cc3ccc4OCOc4c3C(=O)O
CACTVS 3.370	OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4

Name:

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

ChEMBL:

CHEMBL1738817

ZINC:

ZINC000066156784

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).