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BioLiP

PDB CCD ID: 0PF
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O2 S
InChI: InChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3
InChIKey: LWMFYSSKMYKGNI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C
ACDLabs 12.01O=S2(=O)c1cnn(c1c4c(N2C)ccc(c3ccc(cc3)CC)c4)CC
Name:1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide
ChEMBL: CHEMBL2333436
ZINC: ZINC000095587174
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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