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- ChemComp-XJ0: (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: XJ0
NameName: (E)-3-(2-amino-pyridine-5yl)-acrylic acid / Synonyms: (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID

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Chemical information

Composition
Formula: C7H7N3O2 / Number of atoms: 19 / Formula weight: 165.149 / Formal charge: 0
Others

2xj0

Type: non-polymer / PDB classification: HETAIN / Three letter code: XJ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XJ0
History
Create componentJul 1, 2010
Modify aromatic flagJun 4, 2011
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)/C=C/c1cnc(nc1)N
CACTVS 3.352Nc1ncc(C=CC(O)=O)cn1
OpenEye OEToolkits 1.6.1c1c(cnc(n1)N)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.352Nc1ncc(/C=C/C(O)=O)cn1
OpenEye OEToolkits 1.6.1c1c(cnc(n1)N)\C=C\C(=O)O

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InChI

InChI 1.03InChI=1S/C7H7N3O2/c8-7-9-3-5(4-10-7)1-2-6(11)12/h1-4H,(H,11,12)(H2,8,9,10)/b2-1+

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InChIKey

InChI 1.03ZSTSKJFUYGWSPO-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-(2-aminopyrimidin-5-yl)prop-2-enoic acid
OpenEye OEToolkits 1.6.1(E)-3-(2-aminopyrimidin-5-yl)prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-2xj0:
Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen

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