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BioLiP

PDB CCD ID: DS6
Number of entries in BioLiP: 1
Chemical formula: C31 H46 O5
InChI: InChI=1S/C31H46O5/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35)/t26-,28-/m0/s1
InChIKey: YAAVVZVAZRPBGF-XCZPVHLTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O
CACTVS 3.370CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)CC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O
ACDLabs 12.01O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c2)C)CCC(O)C(C)(C)C)(CC)CC
Name:(4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid
ZINC: ZINC000072142551
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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