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BioLiP

PDB CCD ID: JRM
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N2 O3 S
InChI: InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKey: RUJYJZHKENFJPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N(CC(=O)OC)c1scc(n1)c2ccccc2
ACDLabs 12.01n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
OpenEye OEToolkits 2.0.7CCC(=O)N(CC(=O)OC)c1nc(cs1)c2ccccc2
Name:methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
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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