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BioLiP

PDB CCD ID: 49J
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O2 S
InChI: InChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3
InChIKey: AAUCXXCMBFZYRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1N)c2cc3c(c(sn3)N4CCOCC4)nc2
ACDLabs 12.01n1cc(cc2nsc(c12)N3CCOCC3)c4ccc(N)c(OC)c4
CACTVS 3.385COc1cc(ccc1N)c2cnc3c(snc3c2)N4CCOCC4
Name:2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline
ChEMBL: CHEMBL3425867
ZINC: ZINC000223272034
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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