Chemical Components in the PDB

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EC8 : Summary

Code

EC8

One-letter code

X

Molecule name

N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[7-fluoranyl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]-2-oxidanyl-benzamide

Formula

C16 H9 F4 N3 O4

Formal charge

0

Molecular weight

383.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)F)O
Canonical SMILES CACTVS 3.385 Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)F)O

IUPAC InChI

InChI=1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)

IUPAC InChI key

MCKOVZZCGOMMIB-UHFFFAOYSA-N
EC8

wwPDB Information

Atom count

36 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-14

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned