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- ChemComp-93N: 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 93N
NameName: 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile

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Chemical information

Composition
Formula: C21H23F3N4O / Number of atoms: 52 / Formula weight: 404.429 / Formal charge: 0
Others

3n3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 93N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N3G
History
Create componentJun 4, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

ACDLabs 12.01N#Cc1nc(ccc1)c3ccc(OCCCN2CCN(CC2)C)c(c3)C(F)(F)F
CACTVS 3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N

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InChI

InChI 1.03InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3

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InChIKey

InChI 1.03CWICZCHZPOSFKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
OpenEye OEToolkits 1.7.06-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-3n3g:
4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important

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