SEQ2FUN

BioLiP

PDB CCD ID: 8BF
Number of entries in BioLiP: 1
Chemical formula: C31 H44 O4
InChI: InChI=1S/C31H44O4/c1-20(6-4-8-28(33)24-11-13-25(32)14-12-24)26-15-16-27-23(7-5-17-31(26,27)3)10-9-22-18-29(34)21(2)30(35)19-22/h9-14,20,26-30,32-35H,2,4-8,15-19H2,1,3H3/b23-10+/t20-,26-,27+,28-,29-,30-,31-/m1/s1
InChIKey: YBYKLULOUNBMJL-PJZOPEKWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCC[CH](O)c1ccc(O)cc1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
OpenEye OEToolkits 2.0.6C[C@H](CCC[C@H](c1ccc(cc1)O)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C
CACTVS 3.385C[C@H](CCC[C@@H](O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4
OpenEye OEToolkits 2.0.6CC(CCCC(c1ccc(cc1)O)O)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
Name:(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{ a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol;
25RS-(Hydroxyphenyl)-2-methylidene-19,26,27-trinor-1,25-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).