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BioLiP

PDB CCD ID: 1W6
Number of entries in BioLiP: 4
Chemical formula: C16 H13 N3 O4 S2
InChI: InChI=1S/C16H13N3O4S2/c1-2-23-16(22)19-12(20)9-7-8-24-14(9)18-13(21)15-17-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,18,21)(H,19,20,22)
InChIKey: ISNBJLXHBBZKSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
ACDLabs 12.01O=C(OCC)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
CACTVS 3.385CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccccc3n2
Name:ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate
ChEMBL: CHEMBL3262462
ZINC: ZINC000004275787
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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