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- ChemComp-8BZ: N-(2-hydroxyethyl)-N,2-dimethyl-8-[[(4R)-5-methyl-3,4-dihydro-2H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BZ
NameName: N-(2-hydroxyethyl)-N,2-dimethyl-8-[[(4R)-5-methyl-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[1,2-a]pyridine-6-carboxamide

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Chemical information

Composition
Formula: C22H26N4O3 / Number of atoms: 55 / Formula weight: 394.467 / Formal charge: 0
Others

7w48

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8BZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W48
History
Create componentDec 3, 2021
Initial releaseJan 5, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(CCO)C(=O)c1cn2cc(C)nc2c(N[CH]3CCOc4cccc(C)c34)c1
OpenEye OEToolkits 2.0.7Cc1cccc2c1C(CCO2)Nc3cc(cn4c3nc(c4)C)C(=O)N(C)CCO

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SMILES CANONICAL

CACTVS 3.385CN(CCO)C(=O)c1cn2cc(C)nc2c(N[C@@H]3CCOc4cccc(C)c34)c1
OpenEye OEToolkits 2.0.7Cc1cccc2c1[C@@H](CCO2)Nc3cc(cn4c3nc(c4)C)C(=O)N(C)CCO

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InChI

InChI 1.03InChI=1S/C22H26N4O3/c1-14-5-4-6-19-20(14)17(7-10-29-19)24-18-11-16(22(28)25(3)8-9-27)13-26-12-15(2)23-21(18)26/h4-6,11-13,17,24,27H,7-10H2,1-3H3/t17-/m1/s1

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InChIKey

InChI 1.03YBHKBMJREUZHOV-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-7w48:
Crystal structure of the gastric proton pump complexed with PF-03716556

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