SEQ2FUN

BioLiP

PDB CCD ID: KRD
Number of entries in BioLiP: 4
Chemical formula: C19 H18 Cl N5 O
InChI: InChI=1S/C19H18ClN5O/c1-2-17-23-18(13-4-3-5-14(20)11-13)25-19(24-17)22-15-8-6-12(7-9-15)10-16(21)26/h3-9,11H,2,10H2,1H3,(H2,21,26)(H,22,23,24,25)
InChIKey: GVEYRZKCFLDNIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c3)Cl
CACTVS 3.385CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
ACDLabs 12.01Clc1cccc(c1)c2nc(nc(n2)Nc3ccc(cc3)CC(N)=O)CC
Name:2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
ChEMBL: CHEMBL4544243
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).