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BioLiP

PDB CCD ID: 8V5
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N3 O5 S2
InChI: InChI=1S/C12H13N3O5S2/c13-22(17,18)10-2-1-9(21-10)8-7-14-11(20-8)12(16)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H2,13,17,18)
InChIKey: SEWMPRFPDFLTDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.6c1cc(sc1c2cnc(o2)C(=O)N3CCOCC3)S(=O)(=O)N
Name:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
ChEMBL: CHEMBL3608889
ZINC: ZINC000473132419
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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