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BioLiP

PDB CCD ID: G7E
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N5 O4 S
InChI: InChI=1S/C21H25N5O4S/c1-13(27)17-18(31-21(24-17)25-19(28)16-12-22-6-7-23-16)14-2-4-15(5-3-14)20(29)26-8-10-30-11-9-26/h2-5,16,22-23H,6-12H2,1H3,(H,24,25,28)
InChIKey: ONQFETXPMZBVQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3ccc(cc3)C(=O)N4CCOCC4
Name:~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
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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