SEQ2FUN

BioLiP

PDB CCD ID: TCU
Number of entries in BioLiP: 19
Chemical formula: C19 H24 O2
InChI: InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
InChIKey: KSWHNTPMGZKIOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC
OpenEye OEToolkits 1.6.1CCCCCCc1ccc(c(c1)O)Oc2ccccc2C
CACTVS 3.352CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
Name:5-HEXYL-2-(2-METHYLPHENOXY)PHENOL;
2-(O-TOLYLOXY)-5-HEXYLPHENOL
ChEMBL: CHEMBL1236225
ZINC: ZINC000058632782
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).