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BDT : Summary
Code 
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BDT
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One-letter code 
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X
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Molecule name 
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5-beta-DIHYDROTESTOSTERONE
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Synonyms 
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(5beta,8alpha,17beta)-17-hydroxyandrostan-3-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 |
10.04 |
O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C |
SMILES
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CACTVS |
3.341 |
C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1 |
IUPAC InChI key  | NVKAWKQGWWIWPM-MISPCMORSA-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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2008-07-15
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Last modified at 
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2020-06-17
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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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