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- ChemComp-PLO: (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: PLO
NameName: (3beta)-3-hydroxypregn-5-en-20-one / Synonyms: PREGNENOLONE
Commentmedication, hormone*YM

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Chemical information

Composition
Formula: C21H32O2 / Number of atoms: 55 / Formula weight: 316.478 / Formal charge: 0
Others

1q20

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PLO / Model coordinates PDB-ID: 1Q20
History
Create componentJul 31, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

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SMILES CANONICAL

CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

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InChI

InChI 1.03InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

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InChIKey

InChI 1.03ORNBQBCIOKFOEO-QGVNFLHTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3alpha,8alpha)-3-hydroxypregn-5-en-20-one
OpenEye OEToolkits 1.5.01-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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PDB entries

Showing all 3 items

PDB-1q20:
Crystal Structure of human cholesterol sulfotransferase (SULT2B1b) in the presence of PAP and pregnenolone

PDB-4j6b:
The 2.2 A crystal structure of CYP154C5 from Nocardia farcinica in complex with pregnenolone

PDB-4nkw:
Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate pregnenolone

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