SEQ2FUN

BioLiP

PDB CCD ID: UCF
Number of entries in BioLiP: 1
Chemical formula: C33 H38 Cl N O8 S
InChI: InChI=1S/C33H38ClNO8S/c1-4-24(29-15-16-30(34)44-29)32(38)35-17-6-5-10-25(35)33(39)43-26(22-8-7-9-23(19-22)42-20-31(36)37)13-11-21-12-14-27(40-2)28(18-21)41-3/h7-9,12,14-16,18-19,24-26H,4-6,10-11,13,17,20H2,1-3H3,(H,36,37)/t24-,25+,26-/m1/s1
InChIKey: SRIRUOTUARWLRH-UODIDJSMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4sc(Cl)cc4
OpenEye OEToolkits 2.0.7CC[C@H](c1ccc(s1)Cl)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O
CACTVS 3.385CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4sc(Cl)cc4
OpenEye OEToolkits 2.0.7CCC(c1ccc(s1)Cl)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O
Name:2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)butanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).