Chemical Components in the PDB

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3SS : Summary

Code

3SS

One-letter code

X

Molecule name

3-disulfanylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-disulfanylpropanoic acid
OpenEye OEToolkits 1.7.6 3-(disulfanyl)propanoic acid

Formula

C3 H6 O2 S2

Formal charge

0

Molecular weight

138.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCSS
SMILES CACTVS 3.370 OC(=O)CCSS
SMILES OpenEye OEToolkits 1.7.6 C(CSS)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCSS
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CSS)C(=O)O

IUPAC InChI

InChI=1S/C3H6O2S2/c4-3(5)1-2-7-6/h6H,1-2H2,(H,4,5)

IUPAC InChI key

CXXDUKKBFUFJDF-UHFFFAOYSA-N
3SS

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-12

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned



3SS : Atoms of Molecule

Total Number of Atoms: 13
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.844 0.164 -0.503
2 C2 C C2 N N N 0 -0.0070 -0.901 0.208
3 C4 C C4 N N N 0 -2.26 0.116 0.01
4 O5 O O5 N N N 0 -2.569 -0.688 0.858
5 O6 O O6 N N N 0 -3.179 0.966 -0.475
6 S7 S S7 N N N 0 1.697 -0.843 -0.41
7 S1 S S1 N N N 0 2.404 0.924 0.351
8 H1 H H1 N N N 0 -0.42 1.149 -0.309
9 H2 H H2 N N N 0 -0.84 -0.028 -1.576
10 H3 H H3 N N N 0 -0.012 -0.709 1.281
11 H4 H H4 N N N 0 -0.431 -1.886 0.014
12 H5 H H5 N N N 0 -4.074 0.897 -0.115
13 H6 H H6 N N N 0 3.668 0.967 -0.107



3SS : Chemical Bonds

Total Number of Bonds: 12
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O5 C4 O C doub 1.2087188 N N
2 S1 S7 S S sing 2.0496974 N N
3 C4 C1 C C sing 1.5068275 N N
4 C4 O6 C O sing 1.3424925 N N
5 C1 C2 C C sing 1.5298088 N N
6 C2 S7 C S sing 1.8135335 N N
7 C1 H1 C H sing 1.0897876 N N
8 C1 H2 C H sing 1.09005 N N
9 C2 H3 C H sing 1.0900542 N N
10 C2 H4 C H sing 1.0897876 N N
11 O6 H5 O H sing 0.96715355 N N
12 S1 H6 S H sing 1.3451055 N N



3SS : Used in PDB Entries

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