BioLiP

PDB

BioLiP

PDB CCD ID:

609

Number of entries in BioLiP:

Chemical formula:

C19 H10 N2 O3

InChI:

InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)

InChIKey:

MYKOWOGZBMOVBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c5c3cccc4C(=O)n1c(nc2ccccc12)c(c34)cc5
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3ccc5C(=O)O
CACTVS 3.341	OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25

Name:

7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid

ChEMBL:

CHEMBL1182777

ZINC:

ZINC000000009295

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).