Chemical Components in the PDB

pdbe.org/chem
spacer

95V : Summary

Code

95V

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H11 Br N4 O3 S3

Formal charge

0

Molecular weight

459.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncc(Br)s1)NC(=O)NS(c3ccc(c2nc(C)sc2)cc3)(=O)=O
SMILES CACTVS 3.385 Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
SMILES OpenEye OEToolkits 2.0.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
Canonical SMILES CACTVS 3.385 Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br

IUPAC InChI

InChI=1S/C14H11BrN4O3S3/c1-8-17-11(7-23-8)9-2-4-10(5-3-9)25(21,22)19-13(20)18-14-16-6-12(15)24-14/h2-7H,1H3,(H2,16,18,19,20)

IUPAC InChI key

PBJUIJVIZOCYKR-UHFFFAOYSA-N
95V

wwPDB Information

Atom count

36 (25 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