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NDR : Summary
Code
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NDR
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One-letter code
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X
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Molecule name
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(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
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Systematic names
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Formula
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C20 H26 O2
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Formal charge
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0
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Molecular weight
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298.419 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
C[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 |
1.6.1 |
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 |
Canonical SMILES
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CACTVS |
3.352 |
C[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 |
1.6.1 |
C[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/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 |
IUPAC InChI key | VIKNJXKGJWUCNN-XGXHKTLJSA-N |
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wwPDB Information |
Atom count
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48 (22 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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2004-03-24
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Last modified at
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2011-06-04
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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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