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- ChemComp-G80: (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO... -

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Basic information

EntryDatabase: PDB chemical components / ID: G80
NameName: (3as,4R,5S,6S,8R,9R,9ar,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3A,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylthio)acetate

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Chemical information

Composition
Formula: C27H43NO4S / Number of atoms: 76 / Formula weight: 477.7 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAD / Three letter code: G80 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 17, 2007
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=C1CCC42C1C(C)(C(C)CC2)C(OC(=O)CSC3CCNCC3)CC(\C=C)(C)C(O)C4C
CACTVS 3.341C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC(=O)CSC4CCNCC4
OpenEye OEToolkits 1.5.0CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCNCC4)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4CCNCC4
OpenEye OEToolkits 1.5.0C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4CCNCC4)C

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InChI

InChI 1.03InChI=1S/C27H43NO4S/c1-6-25(4)15-21(32-22(30)16-33-19-9-13-28-14-10-19)26(5)17(2)7-11-27(18(3)24(25)31)12-8-20(29)23(26)27/h6,17-19,21,23-24,28,31H,1,7-16H2,2-5H3/t17-,18+,21-,23+,24+,25-,26+,27+/m1/s1

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InChIKey

InChI 1.03SFYIAMCXYRXIHH-MLOZCSCMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate

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PDB entries

Showing all 1 items

PDB-2ogn:
The crystal structure of the large ribosomal subunit from Deinococcus radiodurans complexed with the pleuromutilin derivative SB-280080

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