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- ChemComp-1MX: 2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropter... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MX
NameName: 2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide

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Chemical information

Composition
Formula: C16H16N8O3 / Number of atoms: 43 / Formula weight: 368.35 / Formal charge: 0
Others

4mx1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MX1
History
Create componentOct 18, 2013
Other modificationOct 21, 2013
Initial releaseJan 15, 2014
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 12.01O=C(Nc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)Nc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)Nc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C16H16N8O3/c17-15-23-12-11(14(26)24-15)20-8-10(22-12)13(25)18-6-7-19-16(27)21-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,25)(H2,19,21,27)(H3,17,22,23,24,26)

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InChIKey

InChI 1.03UGNDSTADFKFZJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide
OpenEye OEToolkits 1.7.62-azanyl-4-oxidanylidene-N-[2-(phenylcarbamoylamino)ethyl]-3H-pteridine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4mx1:
Structure of ricin A chain bound with 2-amino-4-oxo-N-(2-(3-phenylureido)ethyl)-3,4-dihydropteridine-7-carboxamide

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