Chemical Components in the PDB

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UN6 : Summary

Code

UN6

One-letter code

X

Molecule name

(3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [3-(3-oxo-3-{[3-(sulfoamino)benzyl]amino}propyl)phenyl]sulfamic acid
OpenEye OEToolkits 1.5.0 [3-[[3-[3-(sulfoamino)phenyl]propanoylamino]methyl]phenyl]sulfamic acid

Formula

C16 H19 N3 O7 S2

Formal charge

0

Molecular weight

429.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)Nc1cc(ccc1)CNC(=O)CCc2cccc(NS(=O)(=O)O)c2
SMILES CACTVS 3.341 O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NS(=O)(=O)O)CCC(=O)NCc2cccc(c2)NS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NS(=O)(=O)O)CCC(=O)NCc2cccc(c2)NS(=O)(=O)O

IUPAC InChI

InChI=1S/C16H19N3O7S2/c20-16(8-7-12-3-1-5-14(9-12)18-27(21,22)23)17-11-13-4-2-6-15(10-13)19-28(24,25)26/h1-6,9-10,18-19H,7-8,11H2,(H,17,20)(H,21,22,23)(H,24,25,26)

IUPAC InChI key

UWGCDTODPMLETQ-UHFFFAOYSA-N
UN6

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned