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- ChemComp-9CV: 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9CV
NameName: 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C30H31FN6O2 / Number of atoms: 70 / Formula weight: 526.605 / Formal charge: 0
Others

5g0u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9CV / Model coordinates PDB-ID: 5G0U
History
Create componentMar 24, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 3.385CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1
OpenEye OEToolkits 2.0.5CNC(=O)c1cc(c(nc1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5ccccc5)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1
OpenEye OEToolkits 2.0.5CNC(=O)c1cc(c(nc1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5ccccc5)F

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InChI

InChI 1.03InChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36)

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InChIKey

InChI 1.03DAYAIOIYCDOBQR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5g0u:
InhA in complex with a DNA encoded library hit

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