BioLiP

PDB

BioLiP

PDB CCD ID:

A1H74

Number of entries in BioLiP:

Chemical formula:

C33 H33 N9 O2

InChI:

InChI=1S/C33H33N9O2/c1-33(2,3)27-18-28(42(40-27)24-9-10-26-22(17-24)7-5-11-34-26)39-32(43)38-23-8-4-6-21(16-23)25-19-35-30-29(25)31(37-20-36-30)41-12-14-44-15-13-41/h4-11,16-20H,12-15H2,1-3H3,(H,35,36,37)(H2,38,39,43)

InChIKey:

VZYRIZGYTGKYQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4ncnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7

Name:

1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]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).