SEQ2FUN

BioLiP

PDB CCD ID: A1ESZ
Number of entries in BioLiP: 1
Chemical formula: C23 H25 Cl N2 O4 S
InChI: InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1
InChIKey: LPAUOXUZGSBGDU-STDDISTJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN=C1S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c3ccccc3C
OpenEye OEToolkits 2.0.7CCC/N=C\1/N(C(=O)/C(=C/c2ccc(c(c2)Cl)OC[C@@H](CO)O)/S1)c3ccccc3C
CACTVS 3.385CCCN=C1SC(=Cc2ccc(OC[CH](O)CO)c(Cl)c2)C(=O)N1c3ccccc3C
OpenEye OEToolkits 2.0.7CCCN=C1N(C(=O)C(=Cc2ccc(c(c2)Cl)OCC(CO)O)S1)c3ccccc3C
Name:(2~{Z},5~{Z})-5-[[4-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3-chloranyl-phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one;
Ponesimod
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).