|
RS1 : Summary
Code
|
RS1
|
One-letter code
|
X
|
Molecule name
|
4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE
|
Systematic names
|
|
Formula
|
C19 H20 Cl N O6 S
|
Formal charge
|
0
|
Molecular weight
|
425.883 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|