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BioLiP

PDB CCD ID: JQR
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O4 S
InChI: InChI=1S/C20H19N3O4S/c1-12-4-5-14(11-21-12)19(25)23-20-22-16(15-3-2-8-27-15)18(28-20)17(24)13-6-9-26-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,22,23,25)
InChIKey: KMFLQPJJHQNKKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cn1)C(=O)Nc2nc(c(s2)C(=O)C3CCOCC3)c4ccco4
CACTVS 3.385Cc1ccc(cn1)C(=O)Nc2sc(C(=O)C3CCOCC3)c(n2)c4occc4
Name:~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide
ChEMBL: CHEMBL5314441
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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