Chemical Components in the PDB

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96G : Summary

Code

96G

One-letter code

X

Molecule name

N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
OpenEye OEToolkits 2.0.6 1-(5-bromanyl-1,3-thiazol-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-urea

Formula

C15 H12 Br N3 O4 S3

Formal charge

0

Molecular weight

474.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Nc1ncc(s1)Br)(NS(c2ccc(s2)c3ccc(cc3)OC)(=O)=O)=O
SMILES CACTVS 3.385 COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br

IUPAC InChI

InChI=1S/C15H12BrN3O4S3/c1-23-10-4-2-9(3-5-10)11-6-7-13(24-11)26(21,22)19-14(20)18-15-17-8-12(16)25-15/h2-8H,1H3,(H2,17,18,19,20)

IUPAC InChI key

VEONXVUGUSCRAT-UHFFFAOYSA-N
96G

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned