Chemical Components in the PDB

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2BQ : Summary

Code

2BQ

One-letter code

X

Molecule name

2-hydroxysaclofen

Synonyms

(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
OpenEye OEToolkits 1.7.6 (2S)-3-azanyl-2-(4-chlorophenyl)-2-oxidanyl-propane-1-sulfonic acid

Formula

C9 H12 Cl N O4 S

Formal charge

0

Molecular weight

265.714 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O
SMILES CACTVS 3.385 NC[C](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(CN)(CS(=O)(=O)O)O)Cl
Canonical SMILES CACTVS 3.385 NC[C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[C@](CN)(CS(=O)(=O)O)O)Cl

IUPAC InChI

InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1

IUPAC InChI key

WBSMZVIMANOCNX-VIFPVBQESA-N
2BQ

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned