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BioLiP

PDB CCD ID: 9W6
Number of entries in BioLiP: 1
Chemical formula: C15 H12 N4 O4 S2
InChI: InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)
InChIKey: JCOQDKZVKXILLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(OCC)=O)C(=O)c1ccsc1NC(c3sc2ccncc2n3)=O
OpenEye OEToolkits 2.0.6CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3cnccc3s2
CACTVS 3.385CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccncc3n2
Name:ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate
ChEMBL: CHEMBL4447540

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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