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- ChemComp-NIP: 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION -

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Basic information

EntryDatabase: PDB chemical components / ID: NIP
NameName: 4-hydroxy-5-iodo-3-nitrophenylacetyl-epsilon-aminocaproic acid anion

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Chemical information

Composition
Formula: C14H16IN2O6 / Number of atoms: 39 / Formula weight: 435.191 / Formal charge: -1
Others

1a6w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIP / Model coordinates PDB-ID: 1A6W
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 10.04Ic1cc(cc([N+]([O-])=O)c1O)CC(=O)NCCCCCC([O-])=O
CACTVS 3.341Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]

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InChI

InChI 1.03InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1

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InChIKey

InChI 1.03LKGGMBQFWIIXJM-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.046-{[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino}hexanoate
OpenEye OEToolkits 1.5.06-[2-(4-hydroxy-3-iodo-5-nitro-phenyl)ethanoylamino]hexanoate

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PDB entries

Showing all 1 items

PDB-1a6w:
B1-8 FV FRAGMENT COMPLEXED WITH A (4-HYDROXY-5-IODO-3-NITROPHENYL) ACETATE COMPOUND

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