Chemical Components in the PDB

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E58 : Summary

Code

E58

One-letter code

X

Molecule name

(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate

Formula

C14 H11 N O8

Formal charge

0

Molecular weight

321.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]([O-])=O)c(OC)c1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1OC(=O)c2ccc(o2)[N+](=O)[O-])C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]([O-])=O)c(OC)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1OC(=O)c2ccc(o2)[N+](=O)[O-])C(=O)OC

IUPAC InChI

InChI=1S/C14H11NO8/c1-20-11-7-8(13(16)21-2)3-4-9(11)23-14(17)10-5-6-12(22-10)15(18)19/h3-7H,1-2H3

IUPAC InChI key

GPPPJBXPBOWUNP-UHFFFAOYSA-N
E58

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-18

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned