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- ChemComp-U1B: 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: U1B
NameName: 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde
Synonyms: 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde; 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde

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Chemical information

Composition
Formula: C12H14N2O4 / Number of atoms: 32 / Formula weight: 250.251 / Formal charge: 0
Others

7bkh

Type: non-polymer / PDB classification: HETAIN / Three letter code: U1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BKH
History
Create componentJan 17, 2021
Modify synonymsJan 18, 2021
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=O)N2CCCC(C2)O)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=O)N2CCC[C@@H](C2)O)N(=O)=O

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InChI

InChI 1.03InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1

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InChIKey

InChI 1.03GGOBRMGVXJGMTC-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-7bkh:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-153

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