SEQ2FUN

BioLiP

PDB CCD ID: IQJ
Number of entries in BioLiP: 4
Chemical formula: C18 H18 N6 O3 S
InChI: InChI=1S/C18H18N6O3S/c1-10(25)20-18-22-13-8-11(4-5-14(13)28-18)21-16(26)15-12(9-19-23(15)2)17(27)24-6-3-7-24/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,26)(H,20,22,25)
InChIKey: UCYBJNHBSXSKDB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
OpenEye OEToolkits 2.0.7CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4
ACDLabs 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(NC(C)=O)sc2cc1
Name:N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-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).