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WZA : Summary
Code
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WZA
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One-letter code
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X
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Molecule name
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(9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE
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Systematic names
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Formula
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C19 H27 N O5 S
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Formal charge
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0
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Molecular weight
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381.486 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C)N |
SMILES
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CACTVS |
3.352 |
COc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CC12CCC3c4cc(c(cc4CCC3C1CCC2O)OS(=O)(=O)N)OC |
Canonical SMILES
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CACTVS |
3.352 |
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OS(=O)(=O)N)OC |
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IUPAC InChI | InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1 |
IUPAC InChI key | RWIXFHUXVURZCZ-SSTWWWIQSA-N |
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wwPDB Information |
Atom count
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53 (26 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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2009-12-03
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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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