Chemical Components in the PDB

pdbe.org/chem
spacer

FUN : Summary

Code

FUN

One-letter code

X

Molecule name

5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID

Synonyms

Furosemide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid
OpenEye OEToolkits 1.7.0 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid

Formula

C12 H11 Cl N2 O5 S

Formal charge

0

Molecular weight

330.744 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1c(Cl)cc(c(C(=O)O)c1)NCc2occc2
SMILES CACTVS 3.370 N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl
SMILES OpenEye OEToolkits 1.7.0 c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl

IUPAC InChI

InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

IUPAC InChI key

ZZUFCTLCJUWOSV-UHFFFAOYSA-N
FUN

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned