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BioLiP

PDB CCD ID: U73
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N3 O S
InChI: InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)
InChIKey: WQZOOPQQADNJEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C1=CN/C(=N/C(=O)Cc2cccnc2)/S1
CACTVS 3.341CC(C)C1=CNC(S1)=NC(=O)Cc2cccnc2
OpenEye OEToolkits 1.5.0CC(C)C1=CNC(=NC(=O)Cc2cccnc2)S1
ACDLabs 10.04O=C(\N=C1/SC(=CN1)C(C)C)Cc2cccnc2
Name:N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
DrugBank: DB08677
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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