Chemical Components in the PDB

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LDS : Summary

Code

LDS

One-letter code

X

Molecule name

N-(4-ethoxyphenyl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-ethoxyphenyl)pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(4-ethoxyphenyl)pyrazine-2-carboxamide

Formula

C13 H13 N3 O2

Formal charge

0

Molecular weight

243.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2ccnc(C(Nc1ccc(cc1)OCC)=O)c2
SMILES CACTVS 3.385 CCOc1ccc(NC(=O)c2cnccn2)cc1
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)NC(=O)c2cnccn2
Canonical SMILES CACTVS 3.385 CCOc1ccc(NC(=O)c2cnccn2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1)NC(=O)c2cnccn2

IUPAC InChI

InChI=1S/C13H13N3O2/c1-2-18-11-5-3-10(4-6-11)16-13(17)12-9-14-7-8-15-12/h3-9H,2H2,1H3,(H,16,17)

IUPAC InChI key

QLRHMFFHGZFFID-UHFFFAOYSA-N
LDS

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned