Chemical Components in the PDB

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W7S : Summary

Code

W7S

One-letter code

X

Molecule name

N-benzylpyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzylpyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(phenylmethyl)pyrazine-2-carboxamide

Formula

C12 H11 N3 O

Formal charge

0

Molecular weight

213.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(CNC(c1cnccn1)=O)cccc2
SMILES CACTVS 3.385 O=C(NCc1ccccc1)c2cnccn2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)c2cnccn2
Canonical SMILES CACTVS 3.385 O=C(NCc1ccccc1)c2cnccn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)c2cnccn2

IUPAC InChI

InChI=1S/C12H11N3O/c16-12(11-9-13-6-7-14-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)

IUPAC InChI key

LCEYIUAAVRLLIN-UHFFFAOYSA-N
W7S

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned