BioLiP

PDB

BioLiP

PDB CCD ID:

RVN

Number of entries in BioLiP:

Chemical formula:

C17 H11 N O5

InChI:

InChI=1S/C17H11NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/b11-7+

InChIKey:

GQWXHPXXCYSHJK-YRNVUSSQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=Cc3ccc4c(c3C(=O)O)OCO4)C(=O)N2
CACTVS 3.385	OC(=O)c1c(ccc2OCOc12)\C=C3\C(=O)Nc4ccccc34
ACDLabs 12.01	O=C2Nc1ccccc1/C2=C\c3ccc4OCOc4c3C(=O)O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)/C(=C\c3ccc4c(c3C(=O)O)OCO4)/C(=O)N2
CACTVS 3.385	OC(=O)c1c(ccc2OCOc12)C=C3C(=O)Nc4ccccc34

Name:

5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

ZINC:

ZINC000095920891

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).