BioLiP

PDB

BioLiP

PDB CCD ID:

ZL8

Number of entries in BioLiP:

Chemical formula:

C23 H27 Cl N4 O3 S

InChI:

InChI=1S/C23H27ClN4O3S/c24-19-4-1-3-17(15-19)22(30)26-9-2-10-27(13-12-26)23(31)25-8-5-21(29)28-11-6-20-18(16-28)7-14-32-20/h1,3-4,7,14-15H,2,5-6,8-13,16H2,(H,25,31)

InChIKey:

QVFQIIVBSCFNLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4c(ccs4)C3
CACTVS 3.385	Clc1cccc(c1)C(=O)N2CCCN(CC2)C(=O)NCCC(=O)N3CCc4sccc4C3
ACDLabs 12.01	Clc1cccc(c1)C(=O)N1CCCN(CC1)C(=O)NCCC(=O)N1CCc2sccc2C1

Name:

4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide

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).