Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

XZ2 : Summary

Code

XZ2

One-letter code

X

Molecule name

2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
OpenEye OEToolkits 1.7.6 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-N,N-dimethyl-6,7-bis(oxidanyl)-1-oxidanylidene-3H-isoindole-4-sulfonamide

Formula

C17 H16 Cl F N2 O5 S

Formal charge

0

Molecular weight

414.836 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl)c3)N(C)C
SMILES CACTVS 3.370 CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
SMILES OpenEye OEToolkits 1.7.6 CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O
Canonical SMILES CACTVS 3.370 CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O

IUPAC InChI

InChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3

IUPAC InChI key

AUHJAAAKTCEGOJ-UHFFFAOYSA-N
XZ2

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-08

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned