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BioLiP

PDB CCD ID: A1H72
Number of entries in BioLiP: 1
Chemical formula: C27 H44 O4
InChI: 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
InChIKey: PYBFQKUAPVFDQB-ABENJQMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C
CACTVS 3.385C[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
OpenEye OEToolkits 2.0.7C[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
Name:1,4b,25-trihydroxyvitamin D3;
(1R,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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