SEQ2FUN

BioLiP

PDB CCD ID: 9YY
Number of entries in BioLiP: 2
Chemical formula: C21 H19 N5 O2
InChI: InChI=1S/C21H19N5O2/c22-21(28)16-12-24-19(10-18(16)23-11-13-4-2-1-3-5-13)25-15-6-7-17-14(8-15)9-20(27)26-17/h1-8,10,12H,9,11H2,(H2,22,28)(H,26,27)(H2,23,24,25)
InChIKey: MSYMSSQHTUWZDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNc2cc(ncc2C(=O)N)Nc3ccc4c(c3)CC(=O)N4
ACDLabs 12.01c1(ccccc1)CNc2c(cnc(c2)Nc4cc3CC(=O)Nc3cc4)C(=O)N
CACTVS 3.385NC(=O)c1cnc(Nc2ccc3NC(=O)Cc3c2)cc1NCc4ccccc4
Name:4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide
ChEMBL: CHEMBL4098698
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).