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BioLiP

PDB CCD ID: U83
Number of entries in BioLiP: 1
Chemical formula: C37 H44 Cl N O8 S
InChI: InChI=1S/C37H44ClNO8S/c1-44-30-17-15-24(21-31(30)45-2)14-16-29(26-11-8-12-27(22-26)46-23-34(40)41)47-37(43)28-13-6-7-20-39(28)36(42)35(25-9-4-3-5-10-25)32-18-19-33(38)48-32/h8,11-12,15,17-19,21-22,25,28-29,35H,3-7,9-10,13-14,16,20,23H2,1-2H3,(H,40,41)/t28-,29+,35+/m0/s1
InChIKey: GTUUVVDLKBPWFG-JVLQLMMJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4)Cl)C5CCCCC5
CACTVS 3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4ccc(s4)Cl)C5CCCCC5
CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC
Name:2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
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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