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AOI : Summary
Code
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AOI
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One-letter code
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X
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Molecule name
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Androsterone
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Synonyms
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(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
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Systematic names
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Formula
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C19 H30 O2
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Formal charge
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0
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Molecular weight
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290.44 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C |
SMILES
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CACTVS |
3.385 |
C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O |
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IUPAC InChI | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 |
IUPAC InChI key | QGXBDMJGAMFCBF-HLUDHZFRSA-N |
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wwPDB Information |
Atom count
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51 (21 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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2013-06-25
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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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