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BioLiP

PDB CCD ID: 4YJ
Number of entries in BioLiP: 2
Chemical formula: C12 H12 N2 O3 S
InChI: InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(11(15)16)14-12(13)18-9/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)
InChIKey: MZAIVCKQPLCXJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O
CACTVS 3.385COc1ccc(Cc2sc(N)nc2C(O)=O)cc1
Name:2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
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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