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A1H72 : Summary
Code ![](/pdbe/static/images/help.png)
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A1H72
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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1,4b,25-trihydroxyvitamin D3
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C27 H44 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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432.636 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@H](O)C[C@H](O)C/3=C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@H]([C@H](C[C@@H](C3=C)O)O)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-18(2)23(28)16-24(29)25(20)30/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11+/t17-,21-,22+,23+,24+,25-,27-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PYBFQKUAPVFDQB-ABENJQMPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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75 (31 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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A1H72
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Defined at ![](/pdbe/static/images/help.png)
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2024-04-10
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Last modified at ![](/pdbe/static/images/help.png)
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2024-06-14
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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