Chemical Components in the PDB

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95S : Summary

Code

95S

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C12 H14 Br N3 O4 S3

Formal charge

0

Molecular weight

440.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(NS(c1cc(c(CCOC)s1)C)(=O)=O)Nc2sc(cn2)Br
SMILES CACTVS 3.385 COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
Canonical SMILES CACTVS 3.385 COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br

IUPAC InChI

InChI=1S/C12H14BrN3O4S3/c1-7-5-10(21-8(7)3-4-20-2)23(18,19)16-11(17)15-12-14-6-9(13)22-12/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17)

IUPAC InChI key

GYLXXAGXBDRUHI-UHFFFAOYSA-N
95S

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

2017-04-03

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned