SEQ2FUN

BioLiP

PDB CCD ID: AJ7
Number of entries in BioLiP: 2
Chemical formula: C23 H24 Cl N3 O3
InChI: InChI=1S/C23H24ClN3O3/c1-15-12-22(28)26-21-14-16(2-4-18(15)21)19-5-3-17(13-20(19)24)23(29)25-6-7-27-8-10-30-11-9-27/h2-5,12-14H,6-11H2,1H3,(H,25,29)(H,26,28)
InChIKey: QJNFNCVAIRRBKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
ACDLabs 12.01O=C2C=C(c1ccc(cc1N2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4)C
CACTVS 3.370CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
Name:3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
ChEMBL: CHEMBL2381638
ZINC: ZINC000095921058
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).