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BioLiP

PDB CCD ID: 0VK
Number of entries in BioLiP: 1
Chemical formula: C30 H38 O4
InChI: InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3
InChIKey: RQEWKYJOEHTLIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
OpenEye OEToolkits 1.7.6CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O
CACTVS 3.370CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
Name:3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
ZINC: ZINC000038844857
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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