Chemical Components in the PDB

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RS1 : Summary

Code

RS1

One-letter code

X

Molecule name

4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({[4-(4-chlorophenoxy)phenyl]sulfonyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits 1.5.0 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxy-oxane-4-carboxamide

Formula

C19 H20 Cl N O6 S

Formal charge

0

Molecular weight

425.883 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)CC3(C(=O)NO)CCOCC3
SMILES CACTVS 3.341 ONC(=O)C1(CCOCC1)C[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO
Canonical SMILES CACTVS 3.341 ONC(=O)C1(CCOCC1)C[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO

IUPAC InChI

InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

IUPAC InChI key

ROSNVSQTEGHUKU-UHFFFAOYSA-N
RS1

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned