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JY : Summary
Code
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JY
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One-letter code
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X
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Molecule name
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3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL
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Synonyms
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22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
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Systematic names
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Formula
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C28 H38 O2
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Formal charge
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0
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Molecular weight
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406.6 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC4CC(=C/C=C2\CCCC3(C)C(C(C)Cc1cccc(O)c1)CCC23)/C(=C)CC4 |
SMILES
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CACTVS |
3.341 |
C[CH](Cc1cccc(O)c1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)CCC4=C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(Cc1cccc(c1)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](Cc1cccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)CCC4=C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H](Cc1cccc(c1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](CCC4=C)O)C |
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IUPAC InChI | InChI=1S/C28H38O2/c1-19-9-12-25(30)18-23(19)11-10-22-7-5-15-28(3)26(13-14-27(22)28)20(2)16-21-6-4-8-24(29)17-21/h4,6,8,10-11,17,20,25-27,29-30H,1,5,7,9,12-16,18H2,2-3H3/b22-10+,23-11-/t20-,25+,26-,27+,28-/m1/s1 |
IUPAC InChI key | FUULLJKQLABNSA-YPMWTJJSSA-N |
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wwPDB Information |
Atom count
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68 (30 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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2001-06-06
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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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