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- ChemComp-0S2: 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0S2
NameName: 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C22H31NO3S / Number of atoms: 58 / Formula weight: 389.551 / Formal charge: 0
Others

4eo6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0S2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EO6
History
Create componentMay 14, 2012
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 12.01O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2
CACTVS 3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C

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InChI

InChI 1.03InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-

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InChIKey

InChI 1.03QZGDCCMKSRXDDS-WKILWMFISA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.65-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]thiophene-2-carboxylic acid

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PDB entries

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PDB-4eo6:
HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres

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