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BioLiP

PDB CCD ID: 0TP
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N4 O2 S
InChI: InChI=1S/C19H20N4O2S/c1-21-19(24)15-11-22-18(20)14-10-16(26-17(14)15)12-2-4-13(5-3-12)23-6-8-25-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,20,22)(H,21,24)
InChIKey: JNNQSTULXLHQBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNC(=O)c1cnc(c2c1sc(c2)c3ccc(cc3)N4CCOCC4)N
ACDLabs 12.01O=C(c2c1sc(cc1c(nc2)N)c4ccc(N3CCOCC3)cc4)NC
CACTVS 3.370CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)N4CCOCC4
Name:4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide
ChEMBL: CHEMBL1938643
ZINC: ZINC000073224652
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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