Chemical Components in the PDB

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9RM : Summary

Code

9RM

One-letter code

X

Molecule name

6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one
OpenEye OEToolkits 1.7.6 6-methyl-5-[[3-(trifluoromethyl)phenyl]amino]-4H-1,2,4-triazin-3-one

Formula

C11 H9 F3 N4 O

Formal charge

0

Molecular weight

270.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N=NC(=C(Nc1cc(ccc1)C(F)(F)F)N2)C
SMILES CACTVS 3.385 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F

IUPAC InChI

InChI=1S/C11H9F3N4O/c1-6-9(16-10(19)18-17-6)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)

IUPAC InChI key

DDMOHNSTFUBVJB-UHFFFAOYSA-N
9RM

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-05

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned