BioLiP

PDB

BioLiP

PDB CCD ID:

HK9

Number of entries in BioLiP:

Chemical formula:

C21 H16 N2 O4

InChI:

InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)

InChIKey:

OEIBPYXEHRSJOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC3=O
ACDLabs 12.01	O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4
CACTVS 3.370	COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2

Name:

2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid

ChEMBL:

CHEMBL552355

ZINC:

ZINC000038794061

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).