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- ChemComp-APT: 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM -

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Basic information

EntryDatabase: PDB chemical components / ID: APT
NameName: 2-amino-6-[(4-carboxy-phenylamino)-methyl]-4-hydroxy-pteridin-1-ium
Synonyms: PTERIC ACID

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Chemical information

Composition
Formula: C14H13N6O3 / Number of atoms: 36 / Formula weight: 313.291 / Formal charge: 1
Others

1qcj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: APT / Model coordinates PDB-ID: 1QCJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[nH+]c(nc3O)N
CACTVS 3.341Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O

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InChI

InChI 1.03InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1

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InChIKey

InChI 1.03JOAQINSXLLMRCV-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium
OpenEye OEToolkits 1.5.04-[(2-amino-4-hydroxy-pteridin-1-ium-6-yl)methylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-1qcj:
LOW TEMPERATURE COMPLEX OF POKEWEED ANTIVIRAL PROTEIN WITH PTEORIC ACID

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