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BioLiP

PDB CCD ID: 0VP
Number of entries in BioLiP: 2
Chemical formula: C31 H40 O4
InChI: InChI=1S/C31H40O4/c1-5-9-24-17-27(31(34,7-3)8-4)13-15-29(24)30-18-28(14-12-23(30)6-2)35-21-22-10-11-25(19-32)26(16-22)20-33/h10-18,32-34H,5-9,19-21H2,1-4H3
InChIKey: SMKNKOCYSYNJHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1cc(c(cc1)CC)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
OpenEye OEToolkits 1.7.6CCCc1cc(ccc1c2cc(ccc2CC)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O
CACTVS 3.370CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O)(CC)CC
Name:3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol
ChEMBL: CHEMBL2171449
ZINC: ZINC000034377358
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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