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- ChemComp-G19: (2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10-TETRAMETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: G19
NameName: (2S,3ar,4R,5S,6S,8R,9R,9ar,10R)-2,5-dihydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3A,9-prop[1]enocyclopenta[8]annulen-8-yl [(6-aminopyridazin-3-yl)carbonyl]carbamate

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Chemical information

Composition
Formula: C26H34N4O6 / Number of atoms: 70 / Formula weight: 498.571 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAD / Three letter code: G19 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 17, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(c1nnc(N)cc1)NC(=O)OC4CC(\C=C)(C)C(O)C(C)C23C=CC(C)C4(C)C3C(=O)C(O)C2
CACTVS 3.341C[CH]1C=C[C]23C[CH](O)C(=O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC(=O)NC(=O)c4ccc(N)nn4
OpenEye OEToolkits 1.5.0CC1C=CC23CC(C(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)NC(=O)c4ccc(nn4)N)C)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1C=C[C@@]23C[C@H](O)C(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)NC(=O)c4ccc(N)nn4
OpenEye OEToolkits 1.5.0C[C@@H]1C=C[C@@]23C[C@@H](C(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)NC(=O)c4ccc(nn4)N)C)O

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InChI

InChI 1.03InChI=1S/C26H34N4O6/c1-6-24(4)12-17(36-23(35)28-22(34)15-7-8-18(27)30-29-15)25(5)13(2)9-10-26(14(3)21(24)33)11-16(31)19(32)20(25)26/h6-10,13-14,16-17,20-21,31,33H,1,11-12H2,2-5H3,(H2,27,30)(H,28,34,35)/t13-,14+,16+,17-,20+,21+,24-,25+,26+/m1/s1

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InChIKey

InChI 1.03UQIPGFDHSLPFHW-YEAQTOLVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3aR,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-2,5-dihydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-prop[1]enocyclopenta[8]annulen-8-yl [(6-aminopyridazin-3-yl)carbonyl]carbamate

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PDB entries

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PDB-2ogm:
The crystal structure of the large ribosomal subunit from Deinococcus radiodurans complexed with the pleuromutilin derivative SB-571519

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