SEQ2FUN

BioLiP

PDB CCD ID: AJ5
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N2 O3
InChI: InChI=1S/C20H19ClN2O3/c1-12-9-19(24)23-18-11-13(3-5-15(12)18)16-6-4-14(10-17(16)21)20(25)22-7-8-26-2/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24)
InChIKey: BENWFAKBOBCZKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC
CACTVS 3.370COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C
ACDLabs 12.01O=C(NCCOC)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
Name:3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
ChEMBL: CHEMBL2381639
ZINC: ZINC000095921059
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).