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- ChemComp-LB4: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: LB4
NameName: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide

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Chemical information

Composition
Formula: C27H26FN7O3 / Number of atoms: 64 / Formula weight: 515.539 / Formal charge: 0
Others

6nzq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LB4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZQ
History
Create componentFeb 15, 2019
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c4c(Nc1ncc(C(NC)=O)c(c1)Nc2cccc(c2OC)C(NCc3ccccn3)=O)ncc(c4C)F
CACTVS 3.385CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC
OpenEye OEToolkits 2.0.7Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC
OpenEye OEToolkits 2.0.7Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4

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InChI

InChI 1.03InChI=1S/C27H26FN7O3/c1-16-11-23(32-15-20(16)28)35-24-12-22(19(14-31-24)26(36)29-2)34-21-9-6-8-18(25(21)38-3)27(37)33-13-17-7-4-5-10-30-17/h4-12,14-15H,13H2,1-3H3,(H,29,36)(H,33,37)(H2,31,32,34,35)

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InChIKey

InChI 1.03OXIRLLVPYPWPEK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide
OpenEye OEToolkits 2.0.76-[(5-fluoranyl-4-methyl-pyridin-2-yl)amino]-4-[[2-methoxy-3-(pyridin-2-ylmethylcarbamoyl)phenyl]amino]-~{N}-methyl-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6nzq:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE

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