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- ChemComp-G3L: Nomilin -

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Basic information

EntryDatabase: PDB chemical components / ID: G3L
NameName: Nomilin
Synonyms: [(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

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Chemical information

Composition
Formula: C28H34O9 / Number of atoms: 71 / Formula weight: 514.564 / Formal charge: 0
Others

7chg
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: G3L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CHG
History
Create componentJul 21, 2020
Modify synonymsMar 13, 2021
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / KEGG_Ligand / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385CC(=O)O[CH]1CC(=O)OC(C)(C)[CH]2CC(=O)[C]3(C)[CH](CC[C]4(C)[CH](OC(=O)[CH]5O[C]345)c6cocc6)[C]12C
OpenEye OEToolkits 2.0.7CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)c6ccoc6)C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C
OpenEye OEToolkits 2.0.7CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)c6ccoc6)C)C)(C)C

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InChI

InChI 1.03InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

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InChIKey

InChI 1.03KPDOJFFZKAUIOE-WNGDLQANSA-N

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PDB entries

Showing all 1 items

PDB-7yfk:
The structure of human pregnane X receptor in complex with an SRC-1 coactivator peptide and a limonoid compound, nomilin

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