BioLiP

PDB

BioLiP

PDB CCD ID:

U50

Number of entries in BioLiP:

Chemical formula:

C23 H29 Cl2 N7 O2

InChI:

InChI=1S/C23H29Cl2N7O2/c1-6-18(33)32-10-12(11-32)27-22(34)19-20(25)28-17(31(19)5)9-26-21-13-7-14(23(2,3)4)15(24)8-16(13)29-30-21/h7-8,12H,6,9-11H2,1-5H3,(H,27,34)(H2,26,29,30)

InChIKey:

KYVZFSAQOGDINA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl
ACDLabs 12.01	CCC(=O)N1CC(C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(cc32)C(C)(C)C)n1C
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC(C1)NC(=O)c2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C)C)Cl

Name:

2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-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).