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- ChemComp-BPX: (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BPX
NameName: (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

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Chemical information

Composition
Formula: C12H15NO6 / Number of atoms: 34 / Formula weight: 269.251 / Formal charge: 0
Others

3fx6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BPX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FX6
History
Create componentJan 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04[O-][N+](=O)CC(O)(O)CC(C(=O)O)Cc1ccccc1
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(C[N+](=O)[O-])(O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(C[N+](=O)[O-])(O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1

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InChIKey

InChI 1.03CGGNZMVODZPHHK-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid
OpenEye OEToolkits 1.5.0(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

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PDB entries

Showing all 1 items

PDB-3fx6:
X-RAY crystallographic studies on the complex of carboxypeptidase A with the inhibitor using alpha-nitro ketone as the zinc-binding group

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