BioLiP

PDB

BioLiP

PDB CCD ID:

A1L9E

Number of entries in BioLiP:

Chemical formula:

C40 H48 F3 N7 O4

InChI:

InChI=1S/C40H48F3N7O4/c1-4-32(51)50-22-39(23-50)12-17-49(18-13-39)37-29-20-28(26-7-8-26)34(33-25(2)6-9-31-30(33)21-44-47-31)36(53-24-40(41,42)43)35(29)45-38(46-37)54-27-10-15-48(16-11-27)14-5-19-52-3/h4,6,9,20-21,26-27H,1,5,7-8,10-19,22-24H2,2-3H3,(H,44,47)

InChIKey:

VEXDXXFHISGELS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1c3c(cc4c(c3OCC(F)(F)F)nc(nc4N5CCC6(CC5)CN(C6)C(=O)C=C)OC7CCN(CC7)CCCOC)C8CC8)c[nH]n2
CACTVS 3.385	COCCCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)C=C)c5cc(C6CC6)c(c(OCC(F)(F)F)c5n2)c7c(C)ccc8n[nH]cc78

Name:

ASP2453;
1-[7-[6-cyclopropyl-2-[1-(3-methoxypropyl)piperidin-4-yl]oxy-7-(5-methyl-2~{H}-indazol-4-yl)-8-[2,2,2-tris(fluoranyl)ethoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-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).