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BioLiP Library

PDB CCD ID: A1D7A
Number of entries in BioLiP: 3
Chemical formula: C15 H11 Cl N4 O2 S
InChI: InChI=1S/C15H11ClN4O2S/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: IMWRGLVTHDEING-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(ccs4)nc(n3)Cl
Name:4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-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)(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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