Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J9T : Summary

Code

J9T

One-letter code

X

Molecule name

methyl 2-azanylpyridine-4-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 2-azanylpyridine-4-carboxylate

Formula

C7 H8 N2 O2

Formal charge

0

Molecular weight

152.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1ccnc(N)c1
SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1ccnc(c1)N
Canonical SMILES CACTVS 3.385 COC(=O)c1ccnc(N)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1ccnc(c1)N

IUPAC InChI

InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3,(H2,8,9)

IUPAC InChI key

SVWWNEYBEFASMP-UHFFFAOYSA-N
J9T

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-13

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned