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- ChemComp-1O9: (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1O9
NameName: (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline

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Chemical information

Composition
Formula: C27H32N4O3S / Number of atoms: 67 / Formula weight: 492.633 / Formal charge: 0
Others

4jy0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1O9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JY0
History
Create componentApr 8, 2013
Initial releaseApr 23, 2014
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(O)C4(N(C(=O)c1ccc(cc1)C(C)(C)C)C(c2nccs2)C(c3nccnc3)C4)CC(C)C
CACTVS 3.370CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnccn4)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnccn4)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H32N4O3S/c1-17(2)14-27(25(33)34)15-20(21-16-28-10-11-29-21)22(23-30-12-13-35-23)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-13,16-17,20,22H,14-15H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1

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InChIKey

InChI 1.03ZQOLMKRLEPUUFO-NTOOTBGVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
OpenEye OEToolkits 1.7.6(2S,4S,5R)-1-(4-tert-butylphenyl)carbonyl-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4jy0:
Crystal structure of hcv ns5b polymerase in complex with compound 3

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