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BioLiP

PDB CCD ID: 8BN
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F2 N3 O3
InChI: InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKey: CLIQCDHNPDMGSL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1cc2[nH]c(C)nc2c(O[CH]3CCOc4cc(F)cc(F)c34)c1
OpenEye OEToolkits 2.0.7Cc1[nH]c2cc(cc(c2n1)O[C@H]3CCOc4c3c(cc(c4)F)F)C(=O)N(C)C
CACTVS 3.385CN(C)C(=O)c1cc2[nH]c(C)nc2c(O[C@H]3CCOc4cc(F)cc(F)c34)c1
OpenEye OEToolkits 2.0.7Cc1[nH]c2cc(cc(c2n1)OC3CCOc4c3c(cc(c4)F)F)C(=O)N(C)C
Name:Tegoprazan
ChEMBL: CHEMBL4297583
DrugBank: DB16690
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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