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Summary Geometry Related PDB entries

A1EGQ

Summary

Name:	6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Formula:	C23 H15 Cl F3 N7 O2
Formal charge:	0
Formula weight:	513.859 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H15ClF3N7O2/c1-32-10-13-6-20(15(24)7-19(13)31-32)29-21-30-22(35)34(14-3-2-4-28-9-14)23(36)33(21)11-12-5-17(26)18(27)8-16(12)25/h2-10H,11H2,1H3,(H,29,30,35)
InChIKey	InChI	1.06	GJAXYJBNLMMJHM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1
SMILES	CACTVS	3.385	Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)c5cccnc5
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)c5cccnc5

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