Chemical Components in the PDB

pdbe.org/chem
spacer

1O3 : Summary

Code

1O3

One-letter code

X

Molecule name

2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid
OpenEye OEToolkits 1.7.6 2-[(4-bromanyl-2-fluoranyl-phenyl)sulfonylamino]-5-phenoxy-benzoic acid

Formula

C19 H13 Br F N O5 S

Formal charge

0

Molecular weight

466.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1c(F)cc(Br)cc1)Nc3ccc(Oc2ccccc2)cc3C(=O)O
SMILES CACTVS 3.370 OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br
Canonical SMILES CACTVS 3.370 OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br

IUPAC InChI

InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24)

IUPAC InChI key

ONNNBBBPFLLYHY-UHFFFAOYSA-N
1O3

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned