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B81 : Summary
Code
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B81
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One-letter code
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X
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Molecule name
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(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
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Synonyms
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5-Androstenediol
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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 |
11.02 |
OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C |
SMILES
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CACTVS |
3.352 |
C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CC[CH]2O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C |
Canonical SMILES
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CACTVS |
3.352 |
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C |
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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/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 |
IUPAC InChI key | QADHLRWLCPCEKT-LOVVWNRFSA-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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2009-07-29
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Last modified at
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2021-03-01
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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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