SEQ2FUN

BioLiP

PDB CCD ID: EFP
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N4 O3
InChI: InChI=1S/C18H22N4O3/c1-12(23)20-14-8-15(9-14)22-10-17(19-11-22)21-18(24)7-13-3-5-16(25-2)6-4-13/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+
InChIKey: PUVVKKBHOWNLRX-GASCZTMLSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(NC3CC(n1cc(nc1)NC(=O)Cc2ccc(OC)cc2)C3)C
CACTVS 3.352COc1ccc(CC(=O)Nc2cn(cn2)[CH]3C[CH](C3)NC(C)=O)cc1
OpenEye OEToolkits 1.7.0CC(=O)NC1CC(C1)n2cc(nc2)NC(=O)Cc3ccc(cc3)OC
CACTVS 3.352COc1ccc(CC(=O)Nc2cn(cn2)[C@@H]3C[C@@H](C3)NC(C)=O)cc1
Name:N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide
ChEMBL: CHEMBL576502
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).