BioLiP

PDB

BioLiP

PDB CCD ID:

XS4

Number of entries in BioLiP:

Chemical formula:

C35 H42 N10 O3

InChI:

InChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)

InChIKey:

ICLLNANNWBTXCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(nn3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC
CACTVS 3.385	COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C

Name:

1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

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).