SEQ2FUN

BioLiP

PDB CCD ID: AKX
Number of entries in BioLiP: 2
Chemical formula: C39 H52 O3
InChI: InChI=1S/C39H52O3/c1-28(12-10-23-39(42,26-30-13-6-4-7-14-30)27-31-15-8-5-9-16-31)34-20-21-35-33(17-11-22-38(34,35)3)19-18-32-24-36(40)29(2)37(41)25-32/h4-9,13-16,18-19,28,34-37,40-42H,2,10-12,17,20-27H2,1,3H3/b33-19+/t28-,34-,35+,36-,37-,38-/m1/s1
InChIKey: RRDOSUMZWOEOPZ-BYWDIONYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@H](CCCC(Cc1ccccc1)(Cc2ccccc2)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C5C[C@H](C(=C)[C@@H](C5)O)O)C
CACTVS 3.385C[C@H](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[C@H]3CC[C@H]4C(/CCC[C@]34C)=C/C=C5\C[C@@H](O)C(=C)[C@H](O)C5
CACTVS 3.385C[CH](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C(=C)[CH](O)C5
OpenEye OEToolkits 2.0.4CC(CCCC(Cc1ccccc1)(Cc2ccccc2)O)C3CCC4C3(CCCC4=CC=C5CC(C(=C)C(C5)O)O)C
Name:(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol;
2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vitamin D3
ZINC: ZINC000584905486
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).