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- ChemComp-WPX: (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: WPX
NameName: (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide

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Chemical information

Composition
Formula: C23H22FN5O2 / Number of atoms: 53 / Formula weight: 419.451 / Formal charge: 0
Others

8eqd

Type: non-polymer / PDB classification: HETAIN / Three letter code: WPX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EQD
History
Create componentOct 11, 2022
Initial releaseNov 30, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)c3)cc2C)c4c(N)nc(C)nc14
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)F)O

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SMILES CANONICAL

CACTVS 3.385Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)nc(C)nc14
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c4cccc(c4)F)O

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InChI

InChI 1.06InChI=1S/C23H22FN5O2/c1-12-9-16(28-23(31)20(30)14-5-4-6-15(24)10-14)7-8-17(12)18-11-29(3)22-19(18)21(25)26-13(2)27-22/h4-11,20,30H,1-3H3,(H,28,31)(H2,25,26,27)/t20-/m1/s1

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InChIKey

InChI 1.06NZUZHCPIKAILKT-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
OpenEye OEToolkits 2.0.7(2~{R})-~{N}-[4-(4-azanyl-2,7-dimethyl-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methyl-phenyl]-2-(3-fluorophenyl)-2-oxidanyl-ethanamide

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PDB entries

Showing all 1 items

PDB-8eqd:
Co-crystal structure of PERK with compound 24

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