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M9B : Summary
Code
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M9B
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One-letter code
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X
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Molecule name
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1-alpha-hydroxy-vitamin D3
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Systematic names
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Formula
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C27 H44 O2
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Formal charge
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0
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Molecular weight
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400.637 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C |
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IUPAC InChI | InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 |
IUPAC InChI key | OFHCOWSQAMBJIW-AVJTYSNKSA-N |
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wwPDB Information |
Atom count
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73 (29 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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2019-10-08
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Last modified at
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2020-10-09
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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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