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BioLiP

PDB CCD ID: 1BR
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N4 O2 S
InChI: InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
InChIKey: AVFJKWOKOZKXRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)S(=O)(=O)N3C
ACDLabs 12.01O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C
Name:N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
ChEMBL: CHEMBL2333444
ZINC: ZINC000095589515
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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