Chemical Components in the PDB

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PXF : Summary

Code

PXF

One-letter code

X

Molecule name

2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-8-fluoro-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarbaldehyde
OpenEye OEToolkits 2.0.7 2-azanyl-8-fluoranyl-4,6-dimethyl-3-oxidanylidene-phenoxazine-1,9-dicarboxylic acid

Formula

C16 H11 F N2 O6

Formal charge

0

Molecular weight

346.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C=O)=C(N)C(=O)C(=C2Oc3c(cc(F)c(C=O)c3N=C12)C)C
SMILES CACTVS 3.385 Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O)F
Canonical SMILES CACTVS 3.385 Cc1cc(F)c(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)N)C)C(=O)O)F

IUPAC InChI

InChI=1S/C16H11FN2O6/c1-4-3-6(17)7(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3H,18H2,1-2H3,(H,21,22)(H,23,24)

IUPAC InChI key

ICZZEXATIFONSA-UHFFFAOYSA-N
PXF

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned