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BioLiP

PDB CCD ID: SYY
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N O3 S2
InChI: InChI=1S/C12H11NO3S2/c1-16-12(15)11-9(4-6-18-11)13-10(14)7-8-3-2-5-17-8/h2-6H,7H2,1H3,(H,13,14)
InChIKey: CXOCENPNQSXLGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COC(=O)c1c(ccs1)NC(=O)Cc2cccs2
CACTVS 3.370COC(=O)c1sccc1NC(=O)Cc2sccc2
ACDLabs 12.01O=C(Nc1c(scc1)C(=O)OC)Cc2sccc2
Name:methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
ChEMBL: CHEMBL1288895
ZINC: ZINC000000082427
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)(download the PDF file).
  • 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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