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BioLiP

PDB CCD ID: YJ4
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N6 O2
InChI: InChI=1S/C18H18N6O2/c1-3-19-18-22-12-5-4-8-20-16(12)17(23-18)24-10-15(25)21-13-9-11(26-2)6-7-14(13)24/h4-9H,3,10H2,1-2H3,(H,21,25)(H,19,22,23)
InChIKey: FLLCARSUVGNNTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4c3ccc(c4)OC
CACTVS 3.385CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
ACDLabs 12.01CCNc1nc2cccnc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
Name:4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
ChEMBL: CHEMBL4871913
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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