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BioLiP

PDB CCD ID: DS3
Number of entries in BioLiP: 1
Chemical formula: C30 H44 O5
InChI: InChI=1S/C30H44O5/c1-8-30(9-2,23-13-15-25(21(3)18-23)34-17-11-10-12-28(32)33)24-14-16-26(22(4)19-24)35-20-27(31)29(5,6)7/h13-16,18-19,27,31H,8-12,17,20H2,1-7H3,(H,32,33)/t27-/m0/s1
InChIKey: CWFBRPYCPUENQV-MHZLTWQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCCOc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O
CACTVS 3.370CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)OCCCCC(=O)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O
CACTVS 3.370CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
Name:5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid
ZINC: ZINC000072106442
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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