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- ChemComp-8QU: (3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QU
NameName: (3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid

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Chemical information

Composition
Formula: C12H12N4O5 / Number of atoms: 33 / Formula weight: 292.247 / Formal charge: 0
Others

7wc3

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8QU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WC3
History
Create componentDec 24, 2021
Initial releaseDec 21, 2022
External linksUniChem / ChemSpider / PubChem / 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)[CH]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1N3CCCC(C3)C(=O)O)non2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1N3CCC[C@@H](C3)C(=O)O)non2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H12N4O5/c17-12(18)7-2-1-5-15(6-7)8-3-4-9(16(19)20)11-10(8)13-21-14-11/h3-4,7H,1-2,5-6H2,(H,17,18)/t7-/m0/s1

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InChIKey

InChI 1.03OUFPFDCBWRREOT-ZETCQYMHSA-N

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PDB entries

Showing all 1 items

PDB-7wc3:
X-ray structure of the human adipocyte fatty acid-binding protein complexed with the fluorescent probe HA728

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