Chemical Components in the PDB

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9UO : Summary

Code

9UO

One-letter code

X

Molecule name

6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
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

Formula

C14 H13 Cl F6 N6

Formal charge

0

Molecular weight

414.737 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
SMILES CACTVS 3.385 C[CH](Nc1nc(N[CH](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(C(F)(F)F)Nc1nc(nc(n1)NC(C)C(F)(F)F)c2cccc(n2)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

QCZAWDGAVJMPTA-RNFRBKRXSA-N
9UO

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-06

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned