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BioLiP

PDB CCD ID: YE4
Number of entries in BioLiP: 2
Chemical formula: C23 H24 Cl N3 O3
InChI: InChI=1S/C23H24ClN3O3/c1-26-15-20(23(29)25-13-16-2-5-18(24)6-3-16)22(28)19-12-17(4-7-21(19)26)14-27-8-10-30-11-9-27/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)
InChIKey: SXLQSQMKOYVAAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOCC3)=O)cc4)Cl
OpenEye OEToolkits 2.0.7CN1C=C(C(=O)c2c1ccc(c2)CN3CCOCC3)C(=O)NCc4ccc(cc4)Cl
CACTVS 3.385CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13
Name:N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
ChEMBL: CHEMBL194433
ZINC: ZINC000028526188
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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