SEQ2FUN

BioLiP

PDB CCD ID: KRL
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N5 O2
InChI: InChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)
InChIKey: UUPPIQKPNBIUKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C#N
Name:5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
ChEMBL: CHEMBL398509
ZINC: ZINC000029039473
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).