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- ChemComp-PL2: (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-5-HYDROXY-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PL2
NameName: (4-{[(4-{[amino(imino)methyl]amino}butyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C13H24N5O5P / Number of atoms: 48 / Formula weight: 361.334 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PL2
History
Create componentNov 14, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCCCCNC(=[N@H])N)C
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N)=N)c1O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N)=N)c1O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H24N5O5P/c1-9-12(19)11(7-16-4-2-3-5-17-13(14)15)10(6-18-9)8-23-24(20,21)22/h6,16,19H,2-5,7-8H2,1H3,(H4,14,15,17)(H2,20,21,22)

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InChIKey

InChI 1.03SIKJBFNFPRPKQR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-{[(4-carbamimidamidobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[4-[(4-carbamimidamidobutylamino)methyl]-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

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PDB-2nva:
The X-ray crystal structure of the Paramecium bursaria Chlorella virus arginine decarboxylase bound to agmatine

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