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- ChemComp-48I: [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 48I
NameName: [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

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Chemical information

Composition
Formula: C13H10ClN3O6 / Number of atoms: 33 / Formula weight: 339.688 / Formal charge: 0
Others

4xzh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 48I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XZH
History
Create componentFeb 4, 2015
Initial releaseNov 18, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01[O-][N+](=O)c1c(Cl)ccc(c1)CN2C(=O)C=CN(C2=O)CC(=O)O
CACTVS 3.385OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([O-])=O)C1=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1CN2C(=O)C=CN(C2=O)CC(=O)O)[N+](=O)[O-])Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([O-])=O)C1=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1CN2C(=O)C=CN(C2=O)CC(=O)O)[N+](=O)[O-])Cl

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InChI

InChI 1.03InChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20)

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InChIKey

InChI 1.03SRSCMKAWNIMFBH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
OpenEye OEToolkits 1.9.22-[3-[(4-chloranyl-3-nitro-phenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4xzh:
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048

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