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- ChemComp-75R: 1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}py... -

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Basic information

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

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Chemical information

Composition
Formula: C23H24Cl2N4O / Number of atoms: 54 / Formula weight: 443.369 / Formal charge: 0
Others

5t6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T6E
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)c2cc(ccn2)c3cc(Cl)c(c(c3)Cl)OCc4c(C)ccnc4C
CACTVS 3.385Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
OpenEye OEToolkits 2.0.5Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
OpenEye OEToolkits 2.0.5Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C

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InChI

InChI 1.03InChI=1S/C23H24Cl2N4O/c1-15-3-5-27-16(2)19(15)14-30-23-20(24)11-18(12-21(23)25)17-4-6-28-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3

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InChIKey

InChI 1.03UBIXTVHUCALUIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5t6e:
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a dichloro-dimethylpyridyl-methoxy-phenyl-pyridyl-piperazine ligand

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