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- ChemComp-NPC: 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION -

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Basic information

EntryDatabase: PDB chemical components / ID: NPC
NameName: 4-hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid anion

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Chemical information

Composition
Formula: C14H17N2O6 / Number of atoms: 39 / Formula weight: 309.295 / Formal charge: -1
Others

1a6v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPC / Model coordinates PDB-ID: 1A6V
History
Create componentJul 8, 1999
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 10.04O=[N+]([O-])c1cc(ccc1O)CC(=O)NCCCCCC([O-])=O
CACTVS 3.341Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1

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InChIKey

InChI 1.03XAYGJFACOIKJCT-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.046-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoate
OpenEye OEToolkits 1.5.06-[2-(4-hydroxy-3-nitro-phenyl)ethanoylamino]hexanoate

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PDB entries

Showing all 1 items

PDB-1a6v:
B1-8 FV fragment complexed with a (4-hydroxy-3-nitrophenyl) acetate compound

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