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- ChemComp-C7K: 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: C7K
NameName: 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid

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Chemical information

Composition
Formula: C18H26N4O5 / Number of atoms: 53 / Formula weight: 378.423 / Formal charge: 0
Others

6ezq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EZQ
History
Create componentNov 16, 2017
Initial releaseDec 13, 2017
External linksUniChem / ChemSpider / Brenda / CompTox / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O
OpenEye OEToolkits 2.0.6c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)=O
OpenEye OEToolkits 2.0.6c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N(=O)=O

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InChI

InChI 1.03InChI=1S/C18H26N4O5/c23-16(24)10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15(22(25)26)18-17(14)20-27-21-18/h11-12,19H,1-10,13H2,(H,23,24)

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InChIKey

InChI 1.03YPOHVKMXKUSZRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.612-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid

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PDB entries

Showing all 1 items

PDB-6ezq:
human Serum Albumin complexed with NBD-C12 fatty acid

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