BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITJ

Number of entries in BioLiP:

Chemical formula:

C23 H28 Br Cl N4 O2

InChI:

InChI=1S/C23H28BrClN4O2/c1-3-16-11-19(24)6-5-17(16)15-29-10-9-28(8-7-21(29)22(30)27-4-2)23(31)18-12-20(25)14-26-13-18/h5-6,11-14,21H,3-4,7-10,15H2,1-2H3,(H,27,30)/t21-/m1/s1

InChIKey:

LNSKXOLGTQJMBP-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br
CACTVS 3.385	CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3
CACTVS 3.385	CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3
OpenEye OEToolkits 2.0.7	CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br

Name:

(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-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).