Chemical Components in the PDB

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INV : Summary

Code

INV

One-letter code

X

Molecule name

4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-fluorobenzyl)-4-sulfamoylbenzamide
OpenEye OEToolkits 1.5.0 N-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide

Formula

C14 H13 F N2 O3 S

Formal charge

0

Molecular weight

308.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N)F
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N)F

IUPAC InChI

InChI=1S/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

IUPAC InChI key

IXDVPACDZDRCTN-UHFFFAOYSA-N
INV

wwPDB Information

Atom count

34 (21 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