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- ChemComp-S1A: SORAPHEN A -

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Basic information

EntryDatabase: PDB chemical components / ID: S1A
NameName: soraphen A

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Chemical information

Composition
Formula: C29H44O8 / Number of atoms: 81 / Formula weight: 520.655 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: S1A
History
Create componentOct 6, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / DrugBank / KEGG_Ligand / Metabolights / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / 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=C3OC(c1ccccc1)CCCCC(OC)C(OC)C=CC(C2OC(O)(C(OC)C(O)C2C)C3C)C
CACTVS 3.341CO[CH]1CCCC[CH](OC(=O)[CH](C)[C]2(O)O[CH]([CH](C)C=C[CH]1OC)[CH](C)[CH](O)[CH]2OC)c3ccccc3
OpenEye OEToolkits 1.5.0CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)c3ccccc3)OC)OC

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SMILES CANONICAL

CACTVS 3.341CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)\C=C\[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC)c3ccccc3
OpenEye OEToolkits 1.5.0C[C@H]1\C=C\[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC

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InChI

InChI 1.03InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1

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InChIKey

InChI 1.03WPMGNXPRKGXGBO-OFQQMTDKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (non-preferred name)
OpenEye OEToolkits 1.5.0(1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

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PDB entries

Showing all 3 items

PDB-1w96:
Crystal Structure of Biotin Carboxylase Domain of Acetyl-coenzyme A Carboxylase from Saccharomyces cerevisiae in Complex with Soraphen A

PDB-3gid:
The biotin carboxylase (BC) domain of human Acetyl-CoA Carboxylase 2 (ACC2) in complex with Soraphen A

PDB-3jrx:
Crystal structure of the BC domain of ACC2 in complex with soraphen A

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