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BioLiP

PDB CCD ID: CQD
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Cl N3 O3
InChI: InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2
OpenEye OEToolkits 1.7.6c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3
CACTVS 3.370ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O
Name:6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
ChEMBL: CHEMBL337173
DrugBank: DB17038
ZINC: ZINC000100002044
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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