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- ChemComp-7SW: 3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7SW
NameName: 3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid

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Chemical information

Composition
Formula: C31H53NO4 / Number of atoms: 89 / Formula weight: 503.757 / Formal charge: 0
Others

7vqp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7SW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VQP
History
Create componentOct 22, 2021
Initial releaseMar 9, 2022
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 3.385C[CH](CCC(=O)NCCC(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)NCCC(=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)NCCC(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)NCCC(=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/C31H53NO4/c1-20(6-11-27(33)32-17-14-28(34)35)24-9-10-25-23-8-7-22-18-21(19-29(2,3)36)12-15-30(22,4)26(23)13-16-31(24,25)5/h20-26,36H,6-19H2,1-5H3,(H,32,33)(H,34,35)/t20-,21-,22-,23+,24-,25+,26+,30+,31-/m1/s1

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InChIKey

InChI 1.03ZDSAGRUYIZLIJR-XARXUAFMSA-N

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PDB entries

Showing all 1 items

PDB-7vqp:
Vitamin D receptor complexed with a lithocholic acid derivative

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