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ETP : Summary

Code

ETP

One-letter code

X

Molecule name

3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [3-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)phenyl]boronic acid
OpenEye OEToolkits 1.5.0 [3-[[4-(phenylsulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid

Formula

C16 H14 B N O6 S3

Formal charge

0

Molecular weight

423.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cccc(B(O)O)c2)c3ccccc3
SMILES CACTVS 3.341 OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
SMILES OpenEye OEToolkits 1.5.0 B(c1cccc(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)(O)O
Canonical SMILES CACTVS 3.341 OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 B(c1cccc(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)(O)O

IUPAC InChI

InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H

IUPAC InChI key

YZOKHYPIQNIFRQ-UHFFFAOYSA-N
ETP

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-07

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned