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BioLiP

PDB CCD ID: V3J
Number of entries in BioLiP: 1
Chemical formula: C11 H11 N3 O2 S
InChI: InChI=1S/C11H11N3O2S/c15-11(14-3-5-16-6-4-14)8-1-2-10-9(7-8)12-13-17-10/h1-2,7H,3-6H2
InChIKey: NDUBYKRNILHJSF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N1CCOCC1)c2ccc3snnc3c2
ACDLabs 12.01C3N(C(c2ccc1c(nns1)c2)=O)CCOC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CCOCC3)nns2
Name:(4,7-dihydro-2H-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
ChEMBL: CHEMBL1341115
ZINC: ZINC000000171489
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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