BioLiP

PDB

BioLiP

PDB CCD ID:

Y9D

Number of entries in BioLiP:

Chemical formula:

C36 H45 N7 O3

InChI:

InChI=1S/C36H45N7O3/c1-6-24-19-26-32(33(45-8-3)31(24)30-23(4)9-10-28-27(30)20-37-40-28)38-35(46-25-11-15-41(5)16-12-25)39-34(26)42-17-13-36(14-18-42)21-43(22-36)29(44)7-2/h6,9-10,19-20,25H,1,7-8,11-18,21-22H2,2-5H3,(H,37,40)

InChIKey:

CHJQNPXKYWVVNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C)C=C
CACTVS 3.385	CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67

Name:

1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-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).