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BioLiP

PDB CCD ID: 43R
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N4 O2 S
InChI: InChI=1S/C14H16N4O2S/c1-9(19)16-14-17-12-3-4-18(8-13(12)21-14)10-5-11(20-2)7-15-6-10/h5-7H,3-4,8H2,1-2H3,(H,16,17,19)
InChIKey: BJLFVHWVPYZOBS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nc3c(s1)CN(c2cc(OC)cnc2)CC3)C
OpenEye OEToolkits 1.9.2CC(=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC
CACTVS 3.385COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2
Name:N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
ChEMBL: CHEMBL3586666
ZINC: ZINC000143483738
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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