BioLiP

PDB

BioLiP

PDB CCD ID:

A1D81

Number of entries in BioLiP:

Chemical formula:

C27 H26 Cl F3 N8 O2

InChI:

InChI=1S/C27H26ClF3N8O2/c1-15(2)4-5-37-11-17-7-23(18(28)8-22(17)34-37)33-25-10-26(40)39(13-24-32-14-36(3)35-24)27(41)38(25)12-16-6-20(30)21(31)9-19(16)29/h6-11,14-15,33H,4-5,12-13H2,1-3H3

InChIKey:

NRIKWWPBYFNOLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
OpenEye OEToolkits 2.0.7	CC(C)CCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C

Name:

6-[[6-chloranyl-2-(3-methylbutyl)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).