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- ChemComp-8BN: Tegoprazan -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BN
NameName: Tegoprazan

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Chemical information

Composition
Formula: C20H19F2N3O3 / Number of atoms: 47 / Formula weight: 387.38 / Formal charge: 0
Others

7w47

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8BN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W47
History
Create componentDec 3, 2021
Initial releaseJan 5, 2022
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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)OC3CCOc4c3c(cc(c4)F)F)C(=O)N(C)C

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SMILES CANONICAL

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)O[C@H]3CCOc4c3c(cc(c4)F)F)C(=O)N(C)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03CLIQCDHNPDMGSL-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7w47:
Crystal structure of the gastric proton pump complexed with tegoprazan

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