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Summary Geometry Related PDB entries

9UO

Summary

Name:	6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
Formula:	C14 H13 Cl F6 N6
Formal charge:	0
Formula weight:	414.737 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits	2.0.6	6-(6-chloranylpyridin-2-yl)-~{N}2,~{N}4-bis[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-1,3,5-triazine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
InChI	InChI	1.03	InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
InChIKey	InChI	1.03	QCZAWDGAVJMPTA-RNFRBKRXSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](Nc1nc(N[CH](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H](C(F)(F)F)Nc1nc(nc(n1)N[C@H](C)C(F)(F)F)c2cccc(n2)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC(C(F)(F)F)Nc1nc(nc(n1)NC(C)C(F)(F)F)c2cccc(n2)Cl

218853

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