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Summary Geometry Related PDB entries

A1D87

Summary

Name:	6-[(6-chloranyl-2-propan-2-yl-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
Formula:	C25 H22 Cl F3 N8 O2
Formal charge:	0
Formula weight:	558.943 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[(6-chloranyl-2-propan-2-yl-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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H22ClF3N8O2/c1-13(2)37-10-15-5-21(16(26)6-20(15)32-37)31-23-8-24(38)36(11-22-30-12-34(3)33-22)25(39)35(23)9-14-4-18(28)19(29)7-17(14)27/h4-8,10,12-13,31H,9,11H2,1-3H3
InChIKey	InChI	1.06	JGYXSDVCSGOBIX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
SMILES	CACTVS	3.385	CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)n1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C

250835

PDB entries from 2026-03-18

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