Chemical Components in the PDB

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IOA : Summary

Code

IOA

One-letter code

X

Molecule name

4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2,5-difluorobenzyl)-4-sulfamoylbenzamide
OpenEye OEToolkits 1.5.0 N-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide

Formula

C14 H12 F2 N2 O3 S

Formal charge

0

Molecular weight

326.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(F)cc1CNC(=O)c2ccc(cc2)S(=O)(=O)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N

IUPAC InChI

InChI=1S/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

IUPAC InChI key

KEGUALXMKQVDIO-UHFFFAOYSA-N
IOA

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned