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- ChemComp-4LF: N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LF
NameName: N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide

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Chemical information

Composition
Formula: C13H12N2O5 / Number of atoms: 32 / Formula weight: 276.245 / Formal charge: 0
Others

5axs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AXS
History
Create componentAug 6, 2015
Initial releaseNov 18, 2015
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

CACTVS 3.385Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)O)O)C(=O)NCCN2C(=O)C=CC2=O

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)O)O)C(=O)NCCN2C(=O)C=CC2=O

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InChI

InChI 1.03InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20)

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InChIKey

InChI 1.03BABSFPLAEBUXOA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.2N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 2 items

PDB-5axs:
Crystal structure of CdCat-Fn

PDB-5czu:
Crystal structure of FeCat-Fn

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