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BioLiP

PDB CCD ID: TDS
Number of entries in BioLiP: 12
Chemical formula: C25 H38 O5
InChI: InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-18(2)23(26)22-20(28-3)17-21(29-4)24(27)25(22)30-19/h17,27H,5-16H2,1-4H3
InChIKey: LSHATXKKRQGSEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C
ACDLabs 10.04O=C1c2c(OC(=C1C)CCCCCCCCCCCCC)c(O)c(OC)cc2OC
Name:8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE;
TRIDECYL-STIGMATELLIN
ZINC: ZINC000058661093
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).
  • 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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