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BioLiP

PDB CCD ID: Y5J
Number of entries in BioLiP: 2
Chemical formula: C15 H11 Cl N4 O3
InChI: InChI=1S/C15H11ClN4O3/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21)
InChIKey: CIWSQRPJOUYPNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)Cl
ACDLabs 12.01c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)occ4
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccoc34
Name:4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
ChEMBL: CHEMBL4876166
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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