Chemical Components in the PDB

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EXP : Summary

Code

EXP

One-letter code

X

Molecule name

2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
OpenEye OEToolkits 2.0.6 2-[(3-bromophenyl)methylamino]-5-methyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Formula

C13 H12 Br N5 O

Formal charge

0

Molecular weight

334.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br
SMILES CACTVS 3.385 CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1
SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br
Canonical SMILES CACTVS 3.385 CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br

IUPAC InChI

InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18)

IUPAC InChI key

NONMKRIVUVFGSW-UHFFFAOYSA-N
EXP

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-08

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned