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- ChemComp-B5U: 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: B5U
NameName: 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C27H34N6O2 / Number of atoms: 69 / Formula weight: 474.598 / Formal charge: 0
Others

4b6c

Type: non-polymer / PDB classification: HETAIN / Three letter code: B5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B6C
History
Create componentAug 9, 2012
Initial releaseJan 18, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / 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 12.01O=C(N)c2nc(c1ccc(c(c1)C)C)cnc2Nc4ccc(OCCCN3CCN(CC3)C)cc4
CACTVS 3.385CN1CCN(CCCOc2ccc(Nc3ncc(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)c2cnc(c(n2)C(=O)N)Nc3ccc(cc3)OCCCN4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CCCOc2ccc(Nc3ncc(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1C)c2cnc(c(n2)C(=O)N)Nc3ccc(cc3)OCCCN4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C27H34N6O2/c1-19-5-6-21(17-20(19)2)24-18-29-27(25(31-24)26(28)34)30-22-7-9-23(10-8-22)35-16-4-11-33-14-12-32(3)13-15-33/h5-10,17-18H,4,11-16H2,1-3H3,(H2,28,34)(H,29,30)

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InChIKey

InChI 1.03SMJHCUSNBTWDKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(3,4-dimethylphenyl)-3-({4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrazine-2-carboxamide
OpenEye OEToolkits 1.9.26-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4b6c:
Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide

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