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- ChemComp-8CK: N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8CK
NameName: N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
Synonyms: R-revaprazan

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Chemical information

Composition
Formula: C22H23FN4 / Number of atoms: 50 / Formula weight: 362.443 / Formal charge: 0
Others

7w4a

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8CK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W4A
History
Create componentDec 3, 2021
Modify nameFeb 18, 2022
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / 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 3.385C[CH]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C
OpenEye OEToolkits 2.0.7Cc1c(nc(nc1N2CCc3ccccc3C2C)Nc4ccc(cc4)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C
OpenEye OEToolkits 2.0.7Cc1c(nc(nc1N2CCc3ccccc3[C@H]2C)Nc4ccc(cc4)F)C

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InChI

InChI 1.03InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1

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InChIKey

InChI 1.03LECZXZOBEZITCL-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-7w4a:
Cryo-EM structure of the gastric proton pump complexed with revaprazan

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