BioLiP

PDB

BioLiP

PDB CCD ID:

OTJ

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl2 N8 O3

InChI:

InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29)

InChIKey:

JTVUNKGTKMZKDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl
CACTVS 3.385	COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl
ACDLabs 12.01	O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4

Name:

Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate

ZINC:

ZINC000263620622

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).