SEQ2FUN

BioLiP

PDB CCD ID: JE6
Number of entries in BioLiP: 18
Chemical formula: C22 H22 N4 O2
InChI: InChI=1S/C22H22N4O2/c1-15-11-18(26-10-9-22(14-23,21(26)28)17-7-8-17)13-19(24-15)25-20(27)12-16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,12H2,1H3,(H,24,25,27)/t22-/m1/s1
InChIKey: FLWLQSFDWRRFDA-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#N)(C4CC4)C3=O
CACTVS 3.385Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C](C#N)(C4CC4)C3=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3=O)(C#N)C4CC4
Name:~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
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).