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BioLiP

PDB CCD ID: 2HV
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N4 O2 S
InChI: InChI=1S/C17H20N4O2S/c1-12(22)18-17-20-14(11-24-17)16(23)19-13-7-3-4-8-15(13)21-9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,23)(H,18,20,22)
InChIKey: XPDNPGNUQDMFOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc(cs1)C(=O)Nc2ccccc2N3CCCCC3
CACTVS 3.385CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3
ACDLabs 12.01O=C(Nc3nc(C(=O)Nc2ccccc2N1CCCCC1)cs3)C
Name:2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL3103881
ZINC: ZINC000031780962
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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