Chemical Components in the PDB

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EQY : Summary

Code

EQY

One-letter code

X

Molecule name

methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
OpenEye OEToolkits 2.0.6 methyl 7-[3,5-bis(fluoranyl)phenyl]-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Formula

C18 H11 F2 N5 O2

Formal charge

0

Molecular weight

367.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4
SMILES CACTVS 3.385 COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4
Canonical SMILES CACTVS 3.385 COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4

IUPAC InChI

InChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3

IUPAC InChI key

JAAYKECCYHKXSC-UHFFFAOYSA-N
EQY

wwPDB Information

Atom count

38 (27 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