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SNL : Summary
Code
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SNL
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One-letter code
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X
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Molecule name
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SPIRONOLACTONE
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Synonyms
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17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID
GAMMA-LACTONE ACETATE
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Systematic names
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Formula
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C24 H32 O4 S
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Formal charge
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0
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Molecular weight
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416.573 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5 |
SMILES
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CACTVS |
3.341 |
CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(=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 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=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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IUPAC InChI | InChI=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 |
IUPAC InChI key | LXMSZDCAJNLERA-ZHYRCANASA-N |
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wwPDB Information |
Atom count
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61 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-07-18
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Last modified at
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2020-05-27
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Status
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Released
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Obsoleted
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Not Assigned
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