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- ChemComp-RS8: N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: RS8
NameName: N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine

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Chemical information

Composition
Formula: C18H17N7O5 / Number of atoms: 47 / Formula weight: 411.371 / Formal charge: 0
Others

4huo

JP2

GLY

PHE

Type: peptide-like / PDB classification: HETAIN / Three letter code: RS8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HUO / Subcomponent: JP2, GLY, PHE
History
Create componentNov 9, 2012
Initial releaseDec 21, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(O)C(NC(=O)CNC(=O)c1nc2c(nc1)C(=O)N=C(N)N2)Cc3ccccc3
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)NC(=O)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N

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InChI

InChI 1.03InChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1

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InChIKey

InChI 1.03XYQCEJDIFQQSAN-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine
OpenEye OEToolkits 1.7.6(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoic acid

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PDB entries

Showing all 2 items

PDB-4huo:
Structure of Ricin A chain bound with N-(N-(pterin-7-yl)carbonylglycyl)-L-phenylalanine

PDB-7y08:
Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)glycyl-L-phenylalanine

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