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- ChemComp-LO3: (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(1S,2S,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: LO3
NameName: (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-tetramethoxy-8,14-dimethyl- ...Name: (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one

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Chemical information

Composition
Formula: C42H70O12 / Number of atoms: 124 / Formula weight: 766.998 / Formal charge: 0
Others

3m6g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LO3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M6G
History
Create componentMar 17, 2010
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 12.01O=C3OC(C(C)C(OC)CC(OC)C1(OC1)C(OC)CC2OC(C=CC2)CC(OC)C(O)C=C(C=C3)C)C(C)C(O)C(CCC4OC(CC(OC)C4)C)C
CACTVS 3.370CO[CH]1C[CH](C)O[CH](CC[CH](C)[CH](O)[CH](C)[CH]2OC(=O)C=CC(=C[CH](O)[CH](C[CH]3O[CH](CC=C3)C[CH](OC)[C]4(CO4)[CH](C[CH](OC)[CH]2C)OC)OC)C)C1
OpenEye OEToolkits 1.7.0CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C3(CO3)C(CC4CC=CC(O4)CC(C(C=C(C=CC(=O)O2)C)O)OC)OC)OC)OC)C)O)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)\C=C\C(=C\[C@@H](O)[C@@H](C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@]4(CO4)[C@H](C[C@@H](OC)[C@@H]2C)OC)OC)C)C1
OpenEye OEToolkits 1.7.0C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H](C[C@@H]([C@]3(CO3)[C@H](C[C@@H]4CC=C[C@H](O4)C[C@H]([C@@H](/C=C(/C=C/C(=O)O2)\C)O)OC)OC)OC)OC)C)O)OC

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InChI

InChI 1.03InChI=1S/C42H70O12/c1-25-14-17-39(44)54-41(29(5)40(45)26(2)15-16-32-20-33(46-6)19-27(3)52-32)28(4)35(47-7)23-38(50-10)42(24-51-42)37(49-9)22-31-13-11-12-30(53-31)21-36(48-8)34(43)18-25/h11-12,14,17-18,26-38,40-41,43,45H,13,15-16,19-24H2,1-10H3/b17-14+,25-18+/t26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-/m0/s1

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InChIKey

InChI 1.03YPLVKLZVFQFTLN-NNZJXHHNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-4-methylhexan-2-yl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one
OpenEye OEToolkits 1.7.0(1R,3R,4R,5E,7E,11R,12S,13R,15S,16S,17S,19S)-4-hydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyl-oxan-2-yl]-4-methyl-hexan-2-yl]-3,13,15,17-tetramethoxy-6,12-dimethyl-spiro[10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-triene-16,2'-oxirane]-9-one

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PDB entries

Showing all 1 items

PDB-3m6g:
Crystal structure of actin in complex with lobophorolide

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