Chemical Components in the PDB

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SSB : Summary

Code

SSB

One-letter code

X

Molecule name

3-BUTYLTHIOLANE 1-OXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3S)-3-butyltetrahydrothiophene 1-oxide
OpenEye OEToolkits 1.5.0 (1S,3S)-3-butylthiolane 1-oxide

Formula

C8 H16 O S

Formal charge

0

Molecular weight

160.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S1CCC(CCCC)C1
SMILES CACTVS 3.385 CCCC[CH]1CC[S](=O)C1
SMILES OpenEye OEToolkits 1.7.5 CCCCC1CCS(=O)C1
Canonical SMILES CACTVS 3.385 CCCC[C@H]1CC[S@](=O)C1
Canonical SMILES OpenEye OEToolkits 1.7.5 CCCC[C@H]1CC[S@](=O)C1

IUPAC InChI

InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1

IUPAC InChI key

QVVQIIIFHZDBDL-WPRPVWTQSA-N
SSB

wwPDB Information

Atom count

26 (10 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

2012-01-05

Status

Released

Obsoleted

Not Assigned



SSB : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S1 S S1 S N N 0 2.221 -0.523 0.427
2 C2 C C2 N N N 0 0.532 -0.762 -0.246
3 C3 C C3 S N N 0 -0.006 0.658 -0.483
4 C4 C C4 N N N 0 0.976 1.739 -0.029
5 C5 C C5 N N N 0 2.424 1.201 -0.183
6 O6 O O6 N N N 0 3.129 -1.377 -0.255
7 C7 C C7 N N N 0 -1.317 0.826 0.288
8 C8 C C8 N N N 0 -2.384 -0.091 -0.315
9 C9 C C9 N N N 0 -3.695 0.077 0.456
10 C10 C C10 N N N 0 -4.762 -0.839 -0.147
11 H21 H 1H2 N N N 0 0.574 -1.313 -1.186
12 H22 H 2H2 N N N 0 -0.092 -1.289 0.475
13 H3 H H3 N N N 0 -0.206 0.787 -1.546
14 H41 H 1H4 N N N 0 0.85 2.629 -0.645
15 H42 H 2H4 N N N 0 0.788 1.99 1.015
16 H51 H 1H5 N N N 0 3.119 1.76 0.443
17 H52 H 2H5 N N N 0 2.739 1.214 -1.226
18 H71 H 1H7 N N N 0 -1.16 0.561 1.334
19 H72 H 2H7 N N N 0 -1.648 1.862 0.221
20 H81 H 1H8 N N N 0 -2.541 0.174 -1.36
21 H82 H 2H8 N N N 0 -2.053 -1.127 -0.248
22 H91 H 1H9 N N N 0 -3.538 -0.187 1.502
23 H92 H 2H9 N N N 0 -4.026 1.113 0.389
24 H101 H 1H10 N N N 0 -4.919 -0.575 -1.192
25 H103 H 3H10 N N N 0 -5.695 -0.72 0.402
26 H102 H 2H10 N N N 0 -4.431 -1.875 -0.08



SSB : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S1 C2 S C sing 1.83 N N
2 S1 C5 S C sing 1.84 N N
3 S1 O6 S O doub 1.42 N N
4 C2 C3 C C sing 1.54 N N
5 C2 H21 C H sing 1.09 N N
6 C2 H22 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 C7 C C sing 1.53 N N
9 C3 H3 C H sing 1.09 N N
10 C4 C5 C C sing 1.55 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C5 H51 C H sing 1.09 N N
14 C5 H52 C H sing 1.09 N N
15 C7 C8 C C sing 1.53 N N
16 C7 H71 C H sing 1.09 N N
17 C7 H72 C H sing 1.09 N N
18 C8 C9 C C sing 1.53 N N
19 C8 H81 C H sing 1.09 N N
20 C8 H82 C H sing 1.09 N N
21 C9 C10 C C sing 1.53 N N
22 C9 H91 C H sing 1.09 N N
23 C9 H92 C H sing 1.09 N N
24 C10 H101 C H sing 1.09 N N
25 C10 H102 C H sing 1.09 N N
26 C10 H103 C H sing 1.09 N N



SSB : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
SSB 1bto Open in New Window Bound ligand 4 1
SSB 3bto Open in New Window Bound ligand 4 1