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NOQ : Summary
Code
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NOQ
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One-letter code
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X
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Molecule name
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(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE
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Systematic names
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Formula
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C17 H26 N2 O4 S
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Formal charge
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0
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Molecular weight
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354.464 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(c1ccc(OC)cc1)CC2C(C(=O)NCCN)CCCC2 |
SMILES
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CACTVS |
3.341 |
COc1ccc(cc1)[S](=O)(=O)C[CH]2CCCC[CH]2C(=O)NCCN |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1ccc(cc1)S(=O)(=O)CC2CCCCC2C(=O)NCCN |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc(cc1)[S](=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1ccc(cc1)S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN |
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IUPAC InChI | InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1 |
IUPAC InChI key | QTGNVZPFJQOWFL-XJKSGUPXSA-N |
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wwPDB Information |
Atom count
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50 (24 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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2005-12-22
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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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