Chemical Components in the PDB

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IH6 : Summary

Code

IH6

One-letter code

X

Molecule name

(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-4-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
OpenEye OEToolkits 1.5.0 (3S,4R)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-thiomorpholine-3-carboxamide

Formula

C17 H22 N2 O5 S2

Formal charge

0

Molecular weight

398.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CC)cc2
SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[CH]2C(=O)NO
SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C
Canonical SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C

IUPAC InChI

InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1

IUPAC InChI key

CVZIHNYAZLXRRS-HNNXBMFYSA-N
IH6

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned