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



2BQ : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL CL CL N N N 0 -5.232 0.641 0.019
2 C3 C C3 N Y N 0 -3.527 0.319 -0.027
3 C2 C C2 N Y N 0 -2.643 1.176 0.604
4 C4 C C4 N Y N 0 -3.051 -0.799 -0.69
5 C5 C C5 N Y N 0 -1.694 -1.055 -0.725
6 C6 C C6 N Y N 0 -0.811 -0.196 -0.098
7 C1 C C1 N Y N 0 -1.286 0.919 0.568
8 C7 C C7 S N N 0 0.669 -0.476 -0.137
9 O4 O O4 N N N 0 0.991 -1.169 -1.344
10 C8 C C8 N N N 0 1.056 -1.34 1.066
11 N N N N N N 0 0.264 -2.578 1.054
12 C9 C C9 N N N 0 1.44 0.844 -0.085
13 S S S N N N 0 3.221 0.502 -0.027
14 O1 O O1 N N N 0 3.874 1.873 -0.129
15 O2 O O2 N N N 0 3.597 0.03 1.259
16 O3 O O3 N N N 0 3.638 -0.172 -1.206
17 H1 H H1 N N N 0 -3.014 2.047 1.125
18 H2 H H2 N N N 0 -3.741 -1.471 -1.179
19 H3 H H3 N N N 0 -1.322 -1.928 -1.243
20 H4 H H4 N N N 0 -0.596 1.59 1.057
21 H5 H H5 N N N 0 0.773 -0.679 -2.149
22 H6 H H6 N N N 0 2.116 -1.587 1.01
23 H7 H H7 N N N 0 0.858 -0.791 1.986
24 H8 H H8 N N N 0 0.448 -3.116 0.22
25 H9 H H9 N N N 0 0.437 -3.125 1.883
26 H11 H H11 N N N 0 1.212 1.433 -0.973
27 H12 H H12 N N N 0 1.148 1.401 0.805
28 H10 H H10 N N N 0 4.841 1.851 -0.111



2BQ : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C8 N C sing 1.47 N N
2 C8 C7 C C sing 1.53 N N
3 O4 C7 O C sing 1.43 N N
4 C7 C9 C C sing 1.53 N N
5 C7 C6 C C sing 1.51 N N
6 C9 S C S sing 1.81 N N
7 O2 S O S doub 1.42 N N
8 C6 C5 C C doub 1.38 N Y
9 C6 C1 C C sing 1.38 N Y
10 C5 C4 C C sing 1.38 N Y
11 S O3 S O doub 1.42 N N
12 S O1 S O sing 1.52 N N
13 C1 C2 C C doub 1.38 N Y
14 C4 C3 C C doub 1.38 N Y
15 C2 C3 C C sing 1.38 N Y
16 C3 CL C CL sing 1.74 N N
17 C2 H1 C H sing 1.08 N N
18 C4 H2 C H sing 1.08 N N
19 C5 H3 C H sing 1.08 N N
20 C1 H4 C H sing 1.08 N N
21 O4 H5 O H sing 0.97 N N
22 C8 H6 C H sing 1.09 N N
23 C8 H7 C H sing 1.09 N N
24 N H8 N H sing 1.01 N N
25 N H9 N H sing 1.01 N N
26 C9 H11 C H sing 1.09 N N
27 C9 H12 C H sing 1.09 N N
28 O1 H10 O H sing 0.97 N N



2BQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2BQ 4mqf Open in New Window Bound ligand 1 1