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- ChemComp-FLI: (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3-hexyl-4,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: FLI
NameName: (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3-hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Synonyms: Filipin I

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Chemical information

Composition
Formula: C35H58O9 / Number of atoms: 102 / Formula weight: 622.83 / Formal charge: 0
Others

3aba

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FLI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ABA
History
Create componentDec 9, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

CACTVS 3.352CCCCCC[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=CC[CH](C)OC1=O)C
OpenEye OEToolkits 1.7.0CCCCCCC1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CCC(OC1=O)C)C)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352CCCCCC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\C(=C\C=C\C=C\C=C\C=C\C[C@@H](C)OC1=O)C
OpenEye OEToolkits 1.7.0CCCCCC[C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/C[C@H](OC1=O)C)/C)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C35H58O9/c1-4-5-6-15-18-32-34(42)24-31(40)22-29(38)20-27(36)19-28(37)21-30(39)23-33(41)25(2)16-13-11-9-7-8-10-12-14-17-26(3)44-35(32)43/h7-14,16,26-34,36-42H,4-6,15,17-24H2,1-3H3/b9-7+,10-8+,13-11+,14-12+,25-16+/t26-,27+,28-,29+,30-,31+,32-,33+,34+/m1/s1

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InChIKey

InChI 1.03FODXYXCKUOAJAV-XHDOTJGXSA-N

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PDB entries

Showing all 1 items

PDB-3aba:
Crystal structure of CYP105P1 in complex with filipin I

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