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BioLiP

PDB CCD ID: 1A1
Number of entries in BioLiP: 4
Chemical formula: C17 H13 N7 O S
InChI: InChI=1S/C17H13N7OS/c25-14(10-3-4-10)22-17-21-13(24-7-6-19-9-24)12-16(23-17)26-15(20-12)11-2-1-5-18-8-11/h1-2,5-10H,3-4H2,(H,21,22,23,25)
InChIKey: GEKYZKWDAFEGJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5CC5
OpenEye OEToolkits 1.7.6c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5
ACDLabs 12.01O=C(Nc1nc(c2nc(sc2n1)c3cccnc3)n4ccnc4)C5CC5
Name:N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
ZINC: ZINC000095920782
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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