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- ChemComp-NOQ: (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYC... -

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Basic information

EntryDatabase: PDB chemical components / ID: NOQ
NameName: (1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide

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Chemical information

Composition
Formula: C17H26N2O4S / Number of atoms: 50 / Formula weight: 354.464 / Formal charge: 0
Others

2f7d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NOQ / Model coordinates PDB-ID: 2F7D
History
Create componentDec 22, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)CC2C(C(=O)NCCN)CCCC2
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)C[CH]2CCCC[CH]2C(=O)NCCN
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)CC2CCCCC2C(=O)NCCN

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03QTGNVZPFJQOWFL-XJKSGUPXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide
OpenEye OEToolkits 1.5.0(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxyphenyl)sulfonylmethyl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-2f7d:
A mutant rabbit cathepsin K with a nitrile inhibitor

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