SEQ2FUN

BioLiP

PDB CCD ID: ZHF
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N4 O2 S
InChI: InChI=1S/C23H26N4O2S/c1-2-4-20(23(29)27-10-7-21-19(15-27)8-12-30-21)25-22(28)18-6-3-5-17(13-18)14-26-11-9-24-16-26/h3,5-6,8-9,11-13,16,20H,2,4,7,10,14-15H2,1H3,(H,25,28)/t20-/m0/s1
InChIKey: DUKKJDZKLSMCLK-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cccc(c3)Cn4ccnc4
CACTVS 3.385CCC[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N3CCc4sccc4C3
CACTVS 3.385CCC[CH](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N3CCc4sccc4C3
OpenEye OEToolkits 2.0.7CCC[C@@H](C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cccc(c3)Cn4ccnc4
ACDLabs 12.01CCCC(NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
Name:N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide
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).