SEQ2FUN

BioLiP

PDB CCD ID: JTF
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O
InChI: InChI=1S/C14H19N3O/c1-10-9-11-5-4-6-12(13(11)16-14(10)18)15-7-8-17(2)3/h4-6,9,15H,7-8H2,1-3H3,(H,16,18)
InChIKey: RIMSJTCQEYACPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=Cc2cccc(c2NC1=O)NCCN(C)C
CACTVS 3.385CN(C)CCNc1cccc2C=C(C)C(=O)Nc12
Name:8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one
ChEMBL: CHEMBL3586689
ZINC: ZINC000263620969
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).