Chemical Components in the PDB

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RS2 : Summary

Code

RS2

One-letter code

X

Molecule name

N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-hydroxy-2-{4-[(4-phenoxyphenyl)sulfonyl]tetrahydro-2H-pyran-4-yl}acetamide
OpenEye OEToolkits 1.5.0 N-hydroxy-2-[4-(4-phenoxyphenyl)sulfonyloxan-4-yl]ethanamide

Formula

C19 H21 N O6 S

Formal charge

0

Molecular weight

391.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c2ccc(Oc1ccccc1)cc2)C3(CC(=O)NO)CCOCC3
SMILES CACTVS 3.341 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO
Canonical SMILES CACTVS 3.341 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)CC(=O)NO

IUPAC InChI

InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)

IUPAC InChI key

ARIRIZBKMKMEBD-UHFFFAOYSA-N
RS2

wwPDB Information

Atom count

48 (27 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