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BioLiP

PDB CCD ID: JRD
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N3 O2 S
InChI: InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
InChIKey: CFQVOLILATVGHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3
CACTVS 3.385CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3
ACDLabs 12.01O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
Name:N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
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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