SEQ2FUN

BioLiP

PDB CCD ID: I0S
Number of entries in BioLiP: 23
Chemical formula: C23 H25 N3 O4 S2
InChI: InChI=1S/C23H25N3O4S2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27)
InChIKey: OXQNLLVUVDAEHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2csc(NC(=O)[CH]3CCCCN3[S](=O)(=O)c4ccc(C)cc4)n2
CACTVS 3.385COc1ccc(cc1)c2csc(NC(=O)[C@H]3CCCCN3[S](=O)(=O)c4ccc(C)cc4)n2
ACDLabs 12.01O=C(Nc1nc(cs1)c1ccc(OC)cc1)C1CCCCN1S(=O)(=O)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)N2CCCCC2C(=O)Nc3nc(cs3)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)[N@]2CCCC[C@@H]2C(=O)Nc3nc(cs3)c4ccc(cc4)OC
Name:(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide
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).