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- ChemComp-SV6: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: SV6
NameName: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide
Synonyms: TELAPREVIR, bound form
Commentantivirus, protease inhibitor*YM

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BIRD information

TypePeptide-like / Antiviral
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C36H55N7O6 / Number of atoms: 104 / Formula weight: 681.865 / Formal charge: 0
Others

3sv6

VGL

CHG

TBG

037

03A

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: SV6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SV6 / Subcomponent: VGL, CHG, TBG, 037, 03A
History
Create componentAug 8, 2011
Modify synonymsAug 10, 2011
Modify synonymsSep 19, 2011
Initial releaseAug 31, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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(NC1CC1)C(O)C(NC(=O)C4N(C(=O)C(NC(=O)C(NC(=O)c2nccnc2)C3CCCCC3)C(C)(C)C)CC5CCCC45)CCC
CACTVS 3.370CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)[CH](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5
OpenEye OEToolkits 1.7.2CCCC(C(C(=O)NC1CC1)O)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5

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SMILES CANONICAL

CACTVS 3.370CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5
OpenEye OEToolkits 1.7.2CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5

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InChI

InChI 1.03InChI=1S/C36H55N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-30,44H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,29+,30+/m0/s1

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InChIKey

InChI 1.03FTZGWEAUHOMNIG-FJRGXGLZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name)
OpenEye OEToolkits 1.7.2(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-oxidanyl-1-oxidanylidene-hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

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