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- ChemComp-SNL: SPIRONOLACTONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SNL
NameName: spironolactone
Synonyms: 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID; GAMMA-LACTONE ACETATE

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Chemical information

Composition
Formula: C24H32O4S / Number of atoms: 61 / Formula weight: 416.573 / Formal charge: 0
Others

2ab2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SNL / Model coordinates PDB-ID: 2AB2
History
Create componentJul 18, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 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

ACDLabs 10.04O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5
CACTVS 3.341CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13
OpenEye OEToolkits 1.5.0CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C

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SMILES CANONICAL

CACTVS 3.341CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13
OpenEye OEToolkits 1.5.0CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

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InChI

InChI 1.03InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

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InChIKey

InChI 1.03LXMSZDCAJNLERA-ZHYRCANASA-N

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SYSTEMATIC NAME

ACDLabs 10.04S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate
OpenEye OEToolkits 1.5.0S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate

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PDB entries

Showing all 5 items

PDB-2ab2:
Mineralocorticoid Receptor Double Mutant with Bound Spironolactone

PDB-2oax:
Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420

PDB-3vhu:
Mineralocorticoid receptor ligand-binding domain with spironolactone

PDB-8jtz:
hOCT1 in complex with spironolactone in outward facing partially occluded conformation

PDB-8ju0:
hOCT1 in complex with spironolactone in inward facing occluded conformation

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