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AS4 : Summary
Code
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AS4
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One-letter code
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X
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Molecule name
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ALDOSTERONE
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Synonyms
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(11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
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Systematic names
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Formula
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C21 H28 O5
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Formal charge
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0
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Molecular weight
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360.444 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C |
SMILES
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CACTVS |
3.341 |
C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O |
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IUPAC InChI | InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 |
IUPAC InChI key | PQSUYGKTWSAVDQ-ZVIOFETBSA-N |
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wwPDB Information |
Atom count
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54 (26 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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2005-07-14
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Last modified at
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2021-03-13
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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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