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- ChemComp-75S: 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75S
NameName: 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine

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Chemical information

Composition
Formula: C22H22Cl2N4O / Number of atoms: 51 / Formula weight: 429.342 / Formal charge: 0
Others

5t6c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T6C
History
Create componentSep 2, 2016
Initial releaseSep 13, 2017
External linksUniChem / ChemSpider / 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 12.01C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4cccnc4C
CACTVS 3.385Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
OpenEye OEToolkits 2.0.5Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
OpenEye OEToolkits 2.0.5Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

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InChI

InChI 1.03InChI=1S/C22H22Cl2N4O/c1-15-17(3-2-5-26-15)14-29-22-19(23)11-18(12-20(22)24)16-4-6-27-21(13-16)28-9-7-25-8-10-28/h2-6,11-13,25H,7-10,14H2,1H3

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InChIKey

InChI 1.03KDTZTRFMUYKFDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
OpenEye OEToolkits 2.0.51-[4-[3,5-bis(chloranyl)-4-[(2-methylpyridin-3-yl)methoxy]phenyl]pyridin-2-yl]piperazine

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PDB entries

Showing all 1 items

PDB-5t6c:
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a dichloro-methylpyridinyl-methoxy-phenyl-pyridine piperazine ligand

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