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BioLiP Library

PDB CCD ID: 7ZU
Number of entries in BioLiP: 1
Chemical formula: C28 H44 O3
InChI: InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
InChIKey: ZGLHBRQAEXKACO-XJRQOBMKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
CACTVS 3.385C[CH](C=C[CH](C)C(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
CACTVS 3.385C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C
OpenEye OEToolkits 2.0.6C[C@H](/C=C/[C@H](C)C(C)(C)O)[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
Name:(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;
1,25-dihydroxyvitamin D2
ChEMBL: CHEMBL4303615
ZINC: ZINC000100163363
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)(download the PDF file).
  • 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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