BioLiP

PDB

BioLiP

PDB CCD ID:

IQC

Number of entries in BioLiP:

Chemical formula:

C32 H38 Cl F N8 O

InChI:

InChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38)

InChIKey:

WKFCQNXVPLIGKI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)NC5CCN(CC5)C)F)c6c(ccc7c6cn[nH]7)C)Cl
CACTVS 3.385	CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1

Name:

1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

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).