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- ChemComp-SOD: (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-METHYL-2-({... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SOD
NameName: (1S,4S,5S,6R,9S,11S)-6-chloro-9-formyl-13-isopropyl-5-methyl-2-({[(3ar,5R,7R ,7as)-7-methyl-3-methylenehexahydro-2H-furo[2,3-C]pyran-5-yl]oxy}methyl)tetr acyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic aci

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Chemical information

Composition
Formula: C29H39ClO6 / Number of atoms: 75 / Formula weight: 519.069 / Formal charge: 0
Others

2e1r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SOD / Model coordinates PDB-ID: 2E1R
History
Create componentNov 6, 2006
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 10.04ClC6CC2C(CC3(C1C=C(C(C)C)C3(C(=O)O)C2(C=O)C1)COC5OC(C4OC/C(=C)C4C5)C)C6C
CACTVS 3.341CC(C)C1=C[CH]2C[C]3(C=O)[CH]4C[CH](Cl)[CH](C)[CH]4C[C]2(CO[CH]5C[CH]6[CH](OCC6=C)[CH](C)O5)[C]13C(O)=O
OpenEye OEToolkits 1.5.0CC1C(CC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5CC6C(C(O5)C)OCC6=C)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4C[C@@H](Cl)[C@@H](C)[C@H]4C[C@@]2(CO[C@H]5C[C@@H]6[C@H](OCC6=C)[C@@H](C)O5)[C@]13C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H](C[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@@H]6[C@@H]([C@H](O5)C)OCC6=C)Cl

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InChI

InChI 1.03InChI=1S/C29H39ClO6/c1-14(2)21-6-18-9-27(12-31)22-8-23(30)16(4)20(22)10-28(18,29(21,27)26(32)33)13-35-24-7-19-15(3)11-34-25(19)17(5)36-24/h6,12,14,16-20,22-25H,3,7-11,13H2,1-2,4-5H3,(H,32,33)/t16-,17+,18-,19-,20+,22+,23+,24+,25+,27-,28-,29-/m0/s1

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InChIKey

InChI 1.03OFLZRRPTCKISFB-SHWNUAPTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3aR,4S,4aR,6R,7S,7aS,8aS)-6-chloro-4-formyl-7-methyl-3-(1-methylethyl)-8a-({[(3aS,5R,7R,7aS)-7-methyl-3-methylidenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid

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PDB entries

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PDB-2e1r:
Structure of eEF2 in complex with a sordarin derivative

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