BioLiP

PDB

BioLiP

PDB CCD ID:

HK8

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl N2 O3

InChI:

InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)

InChIKey:

MFBFXFHWNXYFCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl
ACDLabs 12.01	O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3
CACTVS 3.370	OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1

Name:

(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid

ZINC:

ZINC000071788611

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).