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BioLiP

PDB CCD ID: KO3
Number of entries in BioLiP: 1
Chemical formula: C27 H42 O3
InChI: InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1
InChIKey: CFMRIVODIXTERW-BDTNDASRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c(c(c1)OC)C2C=C(C3CC2C3(C)C)CO)OC
OpenEye OEToolkits 2.0.7CCCCCCC(C)(C)c1cc(c(c(c1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC
CACTVS 3.385CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
CACTVS 3.385CCCCCCC(C)(C)c1cc(OC)c([CH]2C=C(CO)[CH]3C[CH]2C3(C)C)c(OC)c1
Name:[(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
ChEMBL: CHEMBL2179724
DrugBank: DB18076
ZINC: ZINC000003981939
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)(download the PDF file).
  • 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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