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- ChemComp-P12: 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PI... -

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Basic information

EntryDatabase: PDB chemical components / ID: P12
NameName: 4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium
Synonyms: RBT205 INHIBITOR

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Chemical information

Composition
Formula: C16H29N5O2 / Number of atoms: 52 / Formula weight: 323.434 / Formal charge: 2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P12 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 19, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 10.04[N@H]=C(N)N2CC[NH+](Cc1cc(OC)ccc1OCCC[NH3+])CC2
CACTVS 3.341COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1
OpenEye OEToolkits 1.5.0[H]N=C(N)N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC

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InChI

InChI 1.03InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2

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InChIKey

InChI 1.03XWWAFELYNPUCDX-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.041-[2-(3-ammoniopropoxy)-5-methoxybenzyl]-4-carbamimidoylpiperazin-1-ium
OpenEye OEToolkits 1.5.03-[2-[(4-carbamimidoylpiperazin-1-ium-1-yl)methyl]-4-methoxy-phenoxy]propylazanium

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PDB-1uui:
NMR structure of a synthetic small molecule, rbt158, bound to HIV-1 TAR RNA

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