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BioLiP

PDB CCD ID: RLD
Number of entries in BioLiP: 2
Chemical formula: C24 H22 N4 O2
InChI: InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
InChIKey: URHPFANOQLIROT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1C=Cc2cc(ccc2C1=O)c3cnc4ccc(cc4n3)C(=O)N5CCCCC5
Name:2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
ChEMBL: CHEMBL5220884
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)(download the PDF file).
  • 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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