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MW6 : Summary
Code ![](/pdbe/static/images/help.png)
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MW6
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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)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione
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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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C12 H14 N2 O2 S
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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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250.317 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Nc1cccc(SC[CH]2CCC(=O)NC2=O)c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)SCC2CCC(=O)NC2=O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)SC[C@H]2CCC(=O)NC2=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H14N2O2S/c13-9-2-1-3-10(6-9)17-7-8-4-5-11(15)14-12(8)16/h1-3,6,8H,4-5,7,13H2,(H,14,15,16)/t8-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YGPLIXYOXPSSRZ-MRVPVSSYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (17 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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2022-08-04
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Last modified at ![](/pdbe/static/images/help.png)
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2023-09-23
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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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