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- ChemComp-FKF: (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-... -

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Basic information

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

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Chemical information

Composition
Formula: C28H48O3 / Number of atoms: 79 / Formula weight: 432.679 / Formal charge: 0
Others

7c7w

Type: non-polymer / PDB classification: HETAIN / Three letter code: FKF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C7W
History
Create componentMay 29, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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 3.385C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O
OpenEye OEToolkits 2.0.7CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)CC(C)(C)O)C)C

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InChI

InChI 1.03InChI=1S/C28H48O3/c1-18(6-11-25(29)30)22-9-10-23-21-8-7-20-16-19(17-26(2,3)31)12-14-27(20,4)24(21)13-15-28(22,23)5/h18-24,31H,6-17H2,1-5H3,(H,29,30)/t18-,19+,20-,21+,22-,23+,24+,27+,28-/m1/s1

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InChIKey

InChI 1.03YEJWIEPCSOSHIJ-WDGWKBJASA-N

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PDB entries

Showing all 1 items

PDB-7c7w:
Vitamin D3 receptor/lithochoric acid derivative complex

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