Chemical Components in the PDB

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82E : Summary

Code

82E

One-letter code

X

Molecule name

5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-[1-(4-methoxyphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

Formula

C13 H12 N4 O3 S2

Formal charge

0

Molecular weight

336.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H12N4O3S2/c1-20-10-4-2-9(3-5-10)17-8-11(15-16-17)12-6-7-13(21-12)22(14,18)19/h2-8H,1H3,(H2,14,18,19)

IUPAC InChI key

VMVUOOHEBHJELO-UHFFFAOYSA-N
82E

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-22

Last modified at

2015-11-06

Status

Released

Obsoleted

Not Assigned