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BioLiP

PDB CCD ID: 484
Number of entries in BioLiP: 1
Chemical formula: C31 H40 O3
InChI: InChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3
InChIKey: ONKMRBXENJVARV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)O
CACTVS 3.370CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
ACDLabs 12.01OCc1cc(ccc1CO)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C
Name:3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
ChEMBL: CHEMBL2171450
ZINC: ZINC000095555945
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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