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- ChemComp-P9N: Pregnanolone -

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Basic information

EntryDatabase: PDB chemical components / ID: P9N
NameName: Pregnanolone / Synonyms: (3alpha,5beta)-3-Hydroxypregnan-20-one

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Chemical information

Composition
Formula: C21H34O2 / Number of atoms: 57 / Formula weight: 318.493 / Formal charge: 0
Others

5o8f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P9N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O8F
History
Create componentOct 22, 2017
Initial releaseNov 1, 2017
Modify synonymsJun 5, 2020
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 3.385CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 2.0.6CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 2.0.6CC(=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)O)C)C

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InChI

InChI 1.03InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1

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InChIKey

InChI 1.03AURFZBICLPNKBZ-YZRLXODZSA-N

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PDB entries

Showing all 4 items

PDB-5o8f:
Structure of a chimaeric beta3-alpha5 GABAA receptor in complex with nanobody Nb25 and pregnanolone

PDB-8bgi:
GABA-A receptor a5 homomer - a5V1 - Flumazenil

PDB-9g70:
CryoEM structure of human rho1 GABAA receptor in complex with GABA and neurosteroid pregnanolone

PDB-9g78:
CryoEM structure of human rho1 GABAA receptor in complex with neurosteroid pregnanolone

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