BioLiP

PDB

BioLiP

PDB CCD ID:

A1D80

Number of entries in BioLiP:

Chemical formula:

C27 H26 Cl F3 N8 O2

InChI:

InChI=1S/C27H26ClF3N8O2/c1-3-4-5-6-37-12-17-8-23(18(28)9-22(17)34-37)33-25-11-26(40)39(14-24-32-15-36(2)35-24)27(41)38(25)13-16-7-20(30)21(31)10-19(16)29/h7-12,15,33H,3-6,13-14H2,1-2H3

InChIKey:

KBUUVDPQDNYXTI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C
CACTVS 3.385	CCCCCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1

Name:

6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione

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).