SEQ2FUN

BioLiP

PDB CCD ID: 8C9
Number of entries in BioLiP: 1
Chemical formula: C35 H50 O4
InChI: InChI=1S/C35H50O4/c1-5-6-8-26(14-19-32(37)28-12-15-29(36)16-13-28)23(2)30-17-18-31-27(9-7-20-35(30,31)4)11-10-25-21-33(38)24(3)34(39)22-25/h10-13,15-16,23,26,30-31,33-34,36,38-39H,3,5-9,14,17-22H2,1-2,4H3/b27-11+/t23-,26+,30-,31+,33-,34-,35-/m1/s1
InChIKey: IDKWEPILMVJEEL-HXCBKPQPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[C@@H](CCC(=O)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4\C[C@@H](O)C(=C)[C@H](O)C4
OpenEye OEToolkits 2.0.6CCCC[C@@H](CCC(=O)c1ccc(cc1)O)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C
OpenEye OEToolkits 2.0.6CCCCC(CCC(=O)c1ccc(cc1)O)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
CACTVS 3.385CCCC[CH](CCC(=O)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
Name:(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl )cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one;
22S-butyl-25-hydroxyphenyl-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3
ChEMBL: CHEMBL4084720
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).