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BioLiP

PDB CCD ID: J7S
Number of entries in BioLiP: 3
Chemical formula: C16 H12 Cl N5 O2
InChI: InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-10-3-2-6-18-14(10)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)
InChIKey: ONXVMYQYSMSLML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)NC(=O)CN2c3c4cccnc4nc(n3)Cl
ACDLabs 12.01O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc(n4)Cl
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ncccc34
Name:4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
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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