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- ChemComp-1UC: (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 1UC
NameName: (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid

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Chemical information

Composition
Formula: C7H7NO5 / Number of atoms: 20 / Formula weight: 185.134 / Formal charge: 0
Others

4l2u
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1UC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L2U
History
Create componentJun 5, 2013
Modify nameOct 9, 2013
Initial releaseFeb 10, 2016
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(O)C(=C(/C=C\C=O)C(=O)O)/N
CACTVS 3.385NC(C(O)=O)=C(C=CC=O)C(O)=O
OpenEye OEToolkits 1.7.6C(=CC(=C(C(=O)O)N)C(=O)O)C=O

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SMILES CANONICAL

CACTVS 3.385NC(\C(O)=O)=C(/C=C/C=O)C(O)=O
OpenEye OEToolkits 1.7.6C(=C/C(=C(/C(=O)O)\N)/C(=O)O)C=O

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InChI

InChI 1.03InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+

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InChIKey

InChI 1.03KACPVQQHDVBVFC-PMRVSPHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
OpenEye OEToolkits 1.7.6(E)-2-azanyl-3-(3-oxidanylideneprop-1-enyl)but-2-enedioic acid

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PDB entries

Showing all 1 items

PDB-4wzc:
Understanding Extradiol Dioxygenase Mechanism in NAD+ Biosynthesis by Viewing Catalytic Intermediates - 2,3-cis-4,5-trans ACMS bound to I142A mutant HAO

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