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BioLiP

PDB CCD ID: 1BQ
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O4 S
InChI: InChI=1S/C24H26N4O4S/c1-27-21-7-6-19(14-20(21)23-22(15-25-26-23)33(27,31)32)17-2-4-18(5-3-17)24(30)28-11-8-16(9-12-28)10-13-29/h2-7,14-16,29H,8-13H2,1H3,(H,25,26)
InChIKey: FADYFQASOSLUAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO
ACDLabs 12.01O=C(N1CCC(CCO)CC1)c2ccc(cc2)c5cc4c3c(cnn3)S(=O)(=O)N(c4cc5)C
Name:[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
ChEMBL: CHEMBL2333434
ZINC: ZINC000095589460
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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