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BioLiP

PDB CCD ID: 92U
Number of entries in BioLiP: 8
Chemical formula: C15 H18 N4 O4 S
InChI: InChI=1S/C15H18N4O4S/c1-4-18-12-7-6-10(8-13(12)19(5-2)24(18,22)23)14(20)11-9-16-17(3)15(11)21/h6-9,21H,4-5H2,1-3H3
InChIKey: QVDQRUFZWCVKJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1c2ccc(cc2N(CC)[S]1(=O)=O)C(=O)c3cnn(C)c3O
OpenEye OEToolkits 2.0.6CCN1c2ccc(cc2N(S1(=O)=O)CC)C(=O)c3cnn(c3O)C
Name:[1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone
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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