Chemical Components in the PDB

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ER7 : Summary

Code

ER7

One-letter code

X

Molecule name

1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-[7-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

Formula

C14 H11 F N4 O

Formal charge

0

Molecular weight

270.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O
SMILES CACTVS 3.385 CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C

IUPAC InChI

InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3

IUPAC InChI key

VMZVIJOZARWDNG-UHFFFAOYSA-N
ER7

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-29

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned