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E65 : Summary
Code
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E65
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One-letter code
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X
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Molecule name
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4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
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Systematic names
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Formula
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C14 H15 N3 O3 S2
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Formal charge
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0
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Molecular weight
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337.417 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n1)C)C)cc2 |
SMILES
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CACTVS |
3.370 |
Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)n1 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)(=O)N)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)(=O)N)C |
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IUPAC InChI | InChI=1S/C14H15N3O3S2/c1-9-7-10(2)17-14(16-9)21-8-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20) |
IUPAC InChI key | HSMLEDGQPDVPFW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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37 (22 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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2011-06-10
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Last modified at
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2012-04-06
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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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