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BioLiP

PDB CCD ID: YR4
Number of entries in BioLiP: 1
Chemical formula: C29 H44 O5
InChI: InChI=1S/C29H44O5/c1-8-29(9-2,23-11-13-26(21(4)17-23)34-24(18-31)14-15-30)22-10-12-25(20(3)16-22)33-19-27(32)28(5,6)7/h10-13,16-17,24,27,30-32H,8-9,14-15,18-19H2,1-7H3/t24-,27+/m1/s1
InChIKey: DKNLNQKPISQAEP-SQHAQQRYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC(CCO)CO
OpenEye OEToolkits 1.7.0CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H](CCO)CO
CACTVS 3.370CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2
CACTVS 3.370CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(O[CH](CO)CCO)c(C)c2
ACDLabs 12.01O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)CCO
Name:(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
ChEMBL: CHEMBL1834893
ZINC: ZINC000072126171
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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