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BioLiP

PDB CCD ID: 1UJ
Number of entries in BioLiP: 1
Chemical formula: C11 H10 N2 O3 S
InChI: InChI=1S/C11H10N2O3S/c1-6(14)12-11-13-8-4-3-7(10(15)16-2)5-9(8)17-11/h3-5H,1-2H3,(H,12,13,14)
InChIKey: SJYCCQFFJCNNSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2ccc(cc2s1)C(=O)OC
CACTVS 3.370COC(=O)c1ccc2nc(NC(C)=O)sc2c1
ACDLabs 12.01O=C(OC)c1ccc2nc(sc2c1)NC(=O)C
Name:methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
ChEMBL: CHEMBL2418960
ZINC: ZINC000004275315
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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