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- ChemComp-608: N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 608
NameName: N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide

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Chemical information

Composition
Formula: C24H20N4O2 / Number of atoms: 50 / Formula weight: 396.441 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 608 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentJul 16, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / SureChEMBL / 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 10.04O=C(c2cccnc2NCc1ccncc1)Nc4ccc(Oc3ccccc3)cc4
CACTVS 3.341O=C(Nc1ccc(Oc2ccccc2)cc1)c3cccnc3NCc4ccncc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4

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SMILES CANONICAL

CACTVS 3.341O=C(Nc1ccc(Oc2ccccc2)cc1)c3cccnc3NCc4ccncc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4

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InChI

InChI 1.03InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03CPVRYQAOUPSUDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2p2i:
Crystal structure of the VEGFR2 kinase domain in complex with a nicotinamide inhibitor

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