Chemical Components in the PDB

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J8V : Summary

Code

J8V

One-letter code

X

Molecule name

3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
OpenEye OEToolkits 2.0.6 3-[[2-oxidanylidene-4-phenoxy-6-(trifluoromethyl)-1~{H}-pyridin-3-yl]carbonylamino]benzoic acid

Formula

C20 H13 F3 N2 O5

Formal charge

0

Molecular weight

418.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc3cc(ccc3)C(O)=O)=O
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C20H13F3N2O5/c21-20(22,23)15-10-14(30-13-7-2-1-3-8-13)16(18(27)25-15)17(26)24-12-6-4-5-11(9-12)19(28)29/h1-10H,(H,24,26)(H,25,27)(H,28,29)

IUPAC InChI key

QMARDTCIJVODCK-UHFFFAOYSA-N
J8V

wwPDB Information

Atom count

43 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-23

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned