Chemical Components in the PDB

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283 : Summary

Code

283

One-letter code

X

Molecule name

(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
OpenEye OEToolkits 1.5.0 (1S,3S)-1-(4-but-2-ynoxyphenyl)sulfonylpyrrolidine-3-thiol

Formula

C14 H17 N O3 S2

Formal charge

0

Molecular weight

311.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)C2
SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[CH](S)C2
SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S
Canonical SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H](S)C2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)[N@]2CC[C@@H](C2)S

IUPAC InChI

InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1

IUPAC InChI key

BLIQFUCBRCDFAI-ZDUSSCGKSA-N
283

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned