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- ChemComp-ECD: (4R)-4-(2-carboxyethyl)imidazolidin-2-iminium -

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Basic information

EntryDatabase: PDB chemical components / ID: ECD
NameName: (4R)-4-(2-carboxyethyl)imidazolidin-2-iminium

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Chemical information

Composition
Formula: C6H12N3O2 / Number of atoms: 23 / Formula weight: 158.178 / Formal charge: 1
Others

4jme

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ECD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JME
History
Create componentMar 19, 2013
Initial releaseJul 3, 2013
External linksUniChem / ChemSpider / PubChem / 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)CCC1NC(/NC1)=[NH2+]
CACTVS 3.370OC(=O)CC[CH]1CNC(=[NH2+])N1
OpenEye OEToolkits 1.7.6C1C(NC(=[NH2+])N1)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)CC[C@@H]1CNC(=[NH2+])N1
OpenEye OEToolkits 1.7.6C1[C@H](NC(=[NH2+])N1)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C6H11N3O2/c7-6-8-3-4(9-6)1-2-5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9)/p+1/t4-/m1/s1

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InChIKey

InChI 1.03XWJJYUBXTJRSEQ-SCSAIBSYSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-(2-carboxyethyl)imidazolidin-2-iminium
OpenEye OEToolkits 1.7.6[(4R)-4-(3-hydroxy-3-oxopropyl)imidazolidin-2-ylidene]azanium

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PDB entries

Showing all 1 items

PDB-4jme:
Enduracididine biosynthesis enzyme MppR complexed with 2-keto-enduracididine

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