SEQ2FUN

BioLiP

PDB CCD ID: GZR
Number of entries in BioLiP: 1
Chemical formula: C25 H26 F N3 O2
InChI: InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](C)c4ccc(F)cc4)C3=O
CACTVS 3.385COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)[C@@H](C)c4ccc(cc4)F
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)C(C)c4ccc(cc4)F
Name:1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;
E-2012
ChEMBL: CHEMBL1224151
DrugBank: DB05171
ZINC: ZINC000034997331
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).