Chemical Components in the PDB

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J3V : Summary

Code

J3V

One-letter code

X

Molecule name

4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 1-(3-nitro-2-oxidanyl-5-sulfamoyl-phenyl)-3-[4-(trifluoromethyl)phenyl]urea

Formula

C14 H11 F3 N4 O6 S

Formal charge

0

Molecular weight

420.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)(=O)N)N(=O)=O)O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C14H11F3N4O6S/c15-14(16,17)7-1-3-8(4-2-7)19-13(23)20-10-5-9(28(18,26)27)6-11(12(10)22)21(24)25/h1-6,22H,(H2,18,26,27)(H2,19,20,23)

IUPAC InChI key

QAQNAMKVJZAGRL-UHFFFAOYSA-N
J3V

wwPDB Information

Atom count

39 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-07

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned