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- ChemComp-4D8: (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 4D8
NameName: (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
Synonyms: 4alpha-carboxy-4beta-methyl-zymosterol

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Chemical information

Composition
Formula: C29H46O3 / Number of atoms: 78 / Formula weight: 442.674 / Formal charge: 0
Others

4s15

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4D8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4S15
History
Create componentJan 29, 2015
Initial releaseFeb 11, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / HMDB / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / 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

ACDLabs 12.01O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CC\C=C(/C)C)CCC34)C
CACTVS 3.385C[CH](CCC=C(C)C)[CH]1CC[CH]2C3=C(CC[C]12C)[C]4(C)CC[CH](O)[C](C)([CH]4CC3)C(O)=O
OpenEye OEToolkits 1.7.6CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C(=O)O)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4CC3)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C

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InChI

InChI 1.03InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1

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InChIKey

InChI 1.03MYWAIWDQTCHPTH-LJAIZBFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
OpenEye OEToolkits 1.7.6(3S,4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxidanyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-4s14:
Crystal structure of the orphan nuclear receptor RORgamma ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8)

PDB-4s15:
Crystal structure of the orphan nuclear receptor RORalpha ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8)

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