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- ChemComp-FX0: (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FX0
NameName: (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid

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Chemical information

Composition
Formula: C27H46O5 / Number of atoms: 78 / Formula weight: 450.651 / Formal charge: 0
Others

7cfn

Type: non-polymer / PDB classification: HETAIN / Three letter code: FX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CFN
History
Create componentJun 30, 2020
Initial releaseSep 9, 2020
Modify coordinatesMar 12, 2021
Modify nameMar 12, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / PubChem / 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[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)C[CH](C)C(O)=O)[C]3(C)[CH](O)C[CH]2[C]4(C)CC[CH](O)C[CH]14
OpenEye OEToolkits 2.0.7CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC(C)C(=O)O)C)O)C)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O

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InChI

InChI 1.03InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1

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InChIKey

InChI 1.03NPBCMXATLRCCLF-IRRLEISYSA-N

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PDB entries

Showing all 1 items

PDB-7cfn:
Cryo-EM structure of the INT-777-bound GPBAR-Gs complex

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