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K5M : Summary
Code ![](/pdbe/static/images/help.png)
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K5M
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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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4-[3-(methylsulfonyl)phenoxy]-N-[(1S,3S,5S)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide
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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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C17 H21 N O5 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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351.417 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 |
12.01 |
c3(OCCCC(NC2CC1CC1C2=O)=O)cccc(c3)S(C)(=O)=O |
SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2=O |
Canonical SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2=O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H21NO5S/c1-24(21,22)13-5-2-4-12(10-13)23-7-3-6-16(19)18-15-9-11-8-14(11)17(15)20/h2,4-5,10-11,14-15H,3,6-9H2,1H3,(H,18,19)/t11-,14-,15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MNLBJMNPVMBTLW-CQDKDKBSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (24 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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2018-10-31
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Last modified at ![](/pdbe/static/images/help.png)
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2019-03-29
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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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