Chemical Components in the PDB

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6T5 : Summary

Code

6T5

One-letter code

X

Molecule name

6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one

Formula

C13 H16 N4 O

Formal charge

0

Molecular weight

244.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1
SMILES OpenEye OEToolkits 2.0.5 CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)C

IUPAC InChI

InChI=1S/C13H16N4O/c1-8(2)10-4-6-11(7-5-10)14-12-9(3)16-17-13(18)15-12/h4-8H,1-3H3,(H2,14,15,17,18)

IUPAC InChI key

SRUWPAISQUBIOQ-UHFFFAOYSA-N
6T5

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-17

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned