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NOG : Summary
Code
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NOG
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One-letter code
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X
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Molecule name
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13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE
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Synonyms
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NORGESTREL
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Systematic names
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Formula
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C21 H28 O2
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Formal charge
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0
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Molecular weight
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312.446 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4 |
SMILES
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CACTVS |
3.341 |
CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 |
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IUPAC InChI | InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 |
IUPAC InChI key | WWYNJERNGUHSAO-XUDSTZEESA-N |
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wwPDB Information |
Atom count
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51 (23 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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2002-04-29
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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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