Chemical Components in the PDB

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XKL : Summary

Code

XKL

One-letter code

X

Molecule name

5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 1.9.2 N-ethyl-5-[2-(4-nitrophenoxy)-4,6-bis(oxidanyl)phenyl]-1,2-oxazole-3-carboxamide

Formula

C18 H15 N3 O7

Formal charge

0

Molecular weight

385.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NCC
SMILES CACTVS 3.385 CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.9.2 CCNC(=O)c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O-])O)O
Canonical SMILES CACTVS 3.385 CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCNC(=O)c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O-])O)O

IUPAC InChI

InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)

IUPAC InChI key

DAESMMVDEWYEKZ-UHFFFAOYSA-N
XKL

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned