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- ChemComp-IFX: 2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IFX
NameName: 2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide
Synonyms: (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide

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Chemical information

Composition
Formula: C16H16N6O3 / Number of atoms: 41 / Formula weight: 340.337 / Formal charge: 0
Others

7y07

Type: non-polymer / PDB classification: HETAIN / Three letter code: IFX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Y07
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)N[CH](CO)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CO)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C16H16N6O3/c17-16-21-13-12(15(25)22-16)18-7-11(20-13)14(24)19-10(8-23)6-9-4-2-1-3-5-9/h1-5,7,10,23H,6,8H2,(H,19,24)(H3,17,20,21,22,25)/t10-/m0/s1

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InChIKey

InChI 1.06KWFPHGVJBSZTTG-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-7y07:
Crystal structure of Ricin A chain bound with (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide

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