Chemical Components in the PDB

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7X4 : Summary

Code

7X4

One-letter code

X

Molecule name

3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
OpenEye OEToolkits 1.5.0 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

Formula

C17 H14 Cl N5 O4 S

Formal charge

0

Molecular weight

419.842 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34
SMILES CACTVS 3.341 N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl

IUPAC InChI

InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)

IUPAC InChI key

TZHCXOMEOHEZDX-UHFFFAOYSA-N
7X4

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned