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DOG : Summary
Code
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DOG
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One-letter code
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X
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Molecule name
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DIGOXIGENIN
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Synonyms
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4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
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Systematic names
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Formula
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C23 H34 O5
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Formal charge
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0
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Molecular weight
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390.513 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1OCC(=C1)C5C4(C(O)CC3C(CCC2CC(O)CCC23C)C4(O)CC5)C |
SMILES
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CACTVS |
3.341 |
C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2C[CH](O)[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O |
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IUPAC InChI | InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 |
IUPAC InChI key | SHIBSTMRCDJXLN-KCZCNTNESA-N |
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wwPDB Information |
Atom count
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62 (28 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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2002-05-06
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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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