SEQ2FUN

BioLiP

PDB CCD ID: ILZ
Number of entries in BioLiP: 4
Chemical formula: C21 H24 N6 O2
InChI: InChI=1S/C21H24N6O2/c1-25-14-17(15-7-4-3-5-8-15)24-18(25)9-10-22-20(28)19-16(13-23-26(19)2)21(29)27-11-6-12-27/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,22,28)
InChIKey: PPQVWRNRKSICPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(nc1CCNC(=O)c2n(C)ncc2C(=O)N3CCC3)c4ccccc4
ACDLabs 14.52O=C(c1cnn(C)c1C(=O)NCCc1nc(cn1C)c1ccccc1)N1CCC1
OpenEye OEToolkits 3.1.0.0Cn1cc(nc1CCNC(=O)c2c(cnn2C)C(=O)N3CCC3)c4ccccc4
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL3649526
ZINC: ZINC000144104150
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).