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- ChemComp-RPN: (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: RPN
NameName: (R)-1-para-nitro-phenyl-2-azido-ethanol

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Chemical information

Composition
Formula: C8H8N4O3 / Number of atoms: 23 / Formula weight: 208.174 / Formal charge: 0
Others

1px0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RPN / Model coordinates PDB-ID: 1PX0
History
Create componentJul 11, 2003
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)c1ccc(cc1)C(O)C/N=[N+]=[N-]
CACTVS 3.341O[CH](CN=[N+]=[N-])c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CN=[N+]=[N-])O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341O[C@@H](CN=[N+]=[N-])c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](CN=[N+]=[N-])O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1

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InChIKey

InChI 1.03DHEGJYKMZJGYGW-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2-azido-1-(4-nitrophenyl)ethanol
OpenEye OEToolkits 1.5.0(1R)-2-azido-1-(4-nitrophenyl)ethanol

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PDB entries

Showing all 3 items

PDB-1px0:
Crystal structure of the haloalcohol dehalogenase HheC complexed with the haloalcohol mimic (R)-1-para-nitro-phenyl-2-azido-ethanol

PDB-2zhm:
Crystal structure of human galectin-9 N-terminal CRD in complex with N-acetyllactosamine trimer (crystal 1)

PDB-2zhn:
Crystal structure of human galectin-9 N-terminal CRD in complex with N-acetyllactosamine trimer (crystal 2)

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