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BioLiP

PDB CCD ID: 68U
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N4 O3 S
InChI: InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
InChIKey: DFYVDBLGPYTIAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cncc(c2n1)c3ccc4c(c3)CS(=O)(=O)N4C
CACTVS 3.385CNC(=O)c1ccc2cncc(c3ccc4N(C)[S](=O)(=O)Cc4c3)c2n1
ACDLabs 12.01CNC(=O)c1ccc4c(n1)c(c3cc2CS(=O)(N(c2cc3)C)=O)cnc4
Name:N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
ChEMBL: CHEMBL3828637
ZINC: ZINC000584904689
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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