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2SK : Summary
Code
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2SK
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One-letter code
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X
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Molecule name
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(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL
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Systematic names
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Formula
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C13 H19 N O3 S
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Formal charge
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0
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Molecular weight
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269.36 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC2C(O)C(NCc1ccccc1)C(SC)C2O |
SMILES
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CACTVS |
3.341 |
CS[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CSC1C(C(C(C1O)O)O)NCc2ccccc2 |
Canonical SMILES
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CACTVS |
3.341 |
CS[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)NCc2ccccc2 |
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IUPAC InChI | InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1 |
IUPAC InChI key | CHTYSDQNKZIWBZ-ZOLYEBIHSA-N |
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wwPDB Information |
Atom count
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37 (18 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-01-24
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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