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- ChemComp-NTC: 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: NTC
NameName: 2-hydroxy-2-nitromethyl succinic acid

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Chemical information

Composition
Formula: C5H7NO7 / Number of atoms: 20 / Formula weight: 193.112 / Formal charge: 0
Others

1nis

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NTC / Model coordinates PDB-ID: 1NIS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C(O)CC(O)(C(=O)O)C[N+](=O)[O-]
CACTVS 3.341OC(=O)C[C](O)(C[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)C(C[N+](=O)[O-])(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1

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InChIKey

InChI 1.03MTIGFRIXIPBOPZ-RXMQYKEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-hydroxy-2-(nitromethyl)butanedioic acid
OpenEye OEToolkits 1.5.0(2R)-2-hydroxy-2-(nitromethyl)butanedioic acid

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PDB entries

Showing all 1 items

PDB-1nis:
CRYSTAL STRUCTURE OF ACONITASE WITH TRANS-ACONITATE AND NITROCITRATE BOUND

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