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- ChemComp-Z6P: 2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z6P
NameName: 2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide

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Chemical information

Composition
Formula: C24H22F2N4O3 / Number of atoms: 55 / Formula weight: 452.453 / Formal charge: 0
Others

7mf0

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MF0
History
Create componentApr 9, 2021
Initial releaseMay 19, 2021
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 12.01O=C(NC1CC1)c1cc(cnc1N)c1ccc(NC(=O)C(O)c2cc(F)cc(F)c2)cc1C
CACTVS 3.385Cc1cc(NC(=O)[CH](O)c2cc(F)cc(F)c2)ccc1c3cnc(N)c(c3)C(=O)NC4CC4
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc(c(nc2)N)C(=O)NC3CC3)NC(=O)C(c4cc(cc(c4)F)F)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1c3cnc(N)c(c3)C(=O)NC4CC4
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cc(c(nc2)N)C(=O)NC3CC3)NC(=O)[C@@H](c4cc(cc(c4)F)F)O

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InChI

InChI 1.03InChI=1S/C24H22F2N4O3/c1-12-6-18(30-24(33)21(31)13-7-15(25)10-16(26)8-13)4-5-19(12)14-9-20(22(27)28-11-14)23(32)29-17-2-3-17/h4-11,17,21,31H,2-3H2,1H3,(H2,27,28)(H,29,32)(H,30,33)/t21-/m1/s1

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InChIKey

InChI 1.03ZAEWPVUVQVUGEE-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.72-azanyl-5-[4-[[(2~{R})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]amino]-2-methyl-phenyl]-~{N}-cyclopropyl-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7mf0:
Co-crystal structure of PERK with inhibitor (R)-2-amino-N-cyclopropyl-5-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-methylphenyl)nicotinamide

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