Chemical Components in the PDB

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J97 : Summary

Code

J97

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H11 Cl2 F3 N2 O4 S

Formal charge

0

Molecular weight

503.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(SC1=C(C(=O)NC(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c(Cl)cccc3Cl
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F)Sc3c(cccc3Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C20H11Cl2F3N2O4S/c21-11-5-2-6-12(22)16(11)32-13-8-14(20(23,24)25)27-18(29)15(13)17(28)26-10-4-1-3-9(7-10)19(30)31/h1-8H,(H,26,28)(H,27,29)(H,30,31)

IUPAC InChI key

HFBGFWJURBVNFD-UHFFFAOYSA-N
J97

wwPDB Information

Atom count

43 (32 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