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- ChemComp-BOJ: 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: BOJ
NameName: 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C17H24N6 / Number of atoms: 47 / Formula weight: 312.413 / Formal charge: 0
Others

6aoi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BOJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AOI
History
Create componentAug 17, 2017
Initial releaseAug 22, 2018
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 12.01c3cc(N2CCN(c1c(CCC)nc(N)nc1N)CC2)ccc3
CACTVS 3.385CCCc1nc(N)nc(N)c1N2CCN(CC2)c3ccccc3
OpenEye OEToolkits 2.0.6CCCc1c(c(nc(n1)N)N)N2CCN(CC2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCCc1nc(N)nc(N)c1N2CCN(CC2)c3ccccc3
OpenEye OEToolkits 2.0.6CCCc1c(c(nc(n1)N)N)N2CCN(CC2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H24N6/c1-2-6-14-15(16(18)21-17(19)20-14)23-11-9-22(10-12-23)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H4,18,19,20,21)

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InChIKey

InChI 1.03NVJSDHWZOFXFSJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.65-(4-phenylpiperazin-1-yl)-6-propyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-6aoi:
Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine (TRC-2528)

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