SEQ2FUN

BioLiP

PDB CCD ID: D3V
Number of entries in BioLiP: 1
Chemical formula: C27 H44 O3
InChI: InChI=1S/C27H44O3/c1-18(2)8-6-15-27(5,30)25-13-12-23-20(9-7-14-26(23,25)4)10-11-21-16-22(28)17-24(29)19(21)3/h10-11,18,22-25,28-30H,3,6-9,12-17H2,1-2,4-5H3/b20-10+,21-11-/t22-,23+,24+,25+,26+,27+/m1/s1
InChIKey: RLDKSDBKVGPMKA-YAUUYYILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CCC[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)O
CACTVS 3.385CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 2.0.6CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
CACTVS 3.385CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
Name: 1a,20S-dihydroxyvitamin D3
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).