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- ChemComp-LHP: (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: LHP
NameName: (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid
Synonyms: Lithocholic acid propionate

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Chemical information

Composition
Formula: C27H44O4 / Number of atoms: 75 / Formula weight: 432.636 / Formal charge: 0
Others

3w5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W5T
History
Create componentFeb 8, 2013
Initial releaseJun 26, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / 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

ACDLabs 12.01O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)CC)CC1CC2)C)CC3)CC4)C)C
CACTVS 3.370CCC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH]([CH](C)CCC(O)=O)[C]4(C)CC[CH]23)C1
OpenEye OEToolkits 1.7.6CCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.370CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@H]23)C1
OpenEye OEToolkits 1.7.6CCC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)C

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InChI

InChI 1.03InChI=1S/C27H44O4/c1-5-25(30)31-19-12-14-26(3)18(16-19)7-8-20-22-10-9-21(17(2)6-11-24(28)29)27(22,4)15-13-23(20)26/h17-23H,5-16H2,1-4H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1

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InChIKey

InChI 1.03RDIKLWFVJHJCMN-RMXYKXGFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid
OpenEye OEToolkits 1.7.6(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-propanoyloxy-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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PDB entries

Showing all 1 items

PDB-3w5t:
Crystal structure of complexes of vitamin D receptor ligand binding domain with lithocholic acid derivatives

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