Chemical Components in the PDB

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R92 : Summary

Code

R92

One-letter code

X

Molecule name

4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide

Formula

C15 H15 Cl N2 O4 S

Formal charge

0

Molecular weight

354.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl

IUPAC InChI

InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m0/s1

IUPAC InChI key

YTZRBQIEUYQFPK-VIFPVBQESA-N
R92

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-11

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned