Chemical Components in the PDB

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GM5 : Summary

Code

GM5

One-letter code

X

Molecule name

~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide

Formula

C16 H14 N4 O2 S

Formal charge

0

Molecular weight

326.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO

IUPAC InChI

InChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)

IUPAC InChI key

DORPIZJGSLWDIY-UHFFFAOYSA-N
GM5

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-28

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned