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- ChemComp-IEW: (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IEW
NameName: (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
Synonyms: (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine

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Chemical information

Composition
Formula: C16H14N6O4 / Number of atoms: 40 / Formula weight: 354.32 / Formal charge: 0
Others

7xzw

Type: non-polymer / PDB classification: HETAIN / Three letter code: IEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XZW
History
Create componentJun 28, 2022
Initial releaseDec 21, 2022
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

CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

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InChI

InChI 1.06InChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24)

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InChIKey

InChI 1.06AJHMFJMLQDPCOX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xzw:
Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine

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