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283 : Summary
Code ![](/pdbe/static/images/help.png)
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283
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H17 N O3 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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311.42 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)C2 |
SMILES
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CACTVS |
3.341 |
CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[CH](S)C2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S |
Canonical SMILES
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CACTVS |
3.341 |
CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H](S)C2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC#CCOc1ccc(cc1)S(=O)(=O)[N@]2CC[C@@H](C2)S |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | BLIQFUCBRCDFAI-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (20 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2007-02-09
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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