Chemical Components in the PDB

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967 : Summary

Code

967

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide
OpenEye OEToolkits 2.0.6 1-(1-benzothiophen-3-ylsulfonyl)-3-(5-bromanyl-1,3-thiazol-2-yl)urea

Formula

C12 H8 Br N3 O3 S3

Formal charge

0

Molecular weight

418.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(=O)Nc1sc(cn1)Br)S(c2csc3c2cccc3)(=O)=O
SMILES CACTVS 3.385 Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
Canonical SMILES CACTVS 3.385 Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br

IUPAC InChI

InChI=1S/C12H8BrN3O3S3/c13-10-5-14-12(21-10)15-11(17)16-22(18,19)9-6-20-8-4-2-1-3-7(8)9/h1-6H,(H2,14,15,16,17)

IUPAC InChI key

YVUPAWIDSNSGIT-UHFFFAOYSA-N
967

wwPDB Information

Atom count

30 (22 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