 |
BB9 : Summary
Code 
|
BB9
|
One-letter code
|
C
|
Molecule name
|
(2Z)-2-amino-3-sulfanylprop-2-enoic acid
|
Systematic names
|
|
Formula
|
C3 H5 N O2 S
|
Formal charge
|
0
|
Molecular weight
|
119.142 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
O=C(O)/C(N)=C/S |
|
SMILES
|
CACTVS |
3.352 |
NC(=CS)C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
1.6.1 |
C(=C(C(=O)O)N)S |
|
Canonical SMILES
|
CACTVS |
3.352 |
N\C(=C/S)C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
C(=C(\C(=O)O)/N)/S |
|
IUPAC InChI | InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- |
IUPAC InChI key | SJJZZRKMMDXVIJ-UPHRSURJSA-N |
|
wwPDB Information |
Atom count
|
12 (7 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
PEPTIDE LINKING
|
Type code
|
ATOMP
|
Is modified
|
Yes
|
Standard parent
|
CYS
|
Defined at
|
2009-01-15
|
Last modified at
|
2024-09-27
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
BB9 : Atoms of Molecule
Total Number of Atoms: 12
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
N |
N |
N |
N |
N |
N |
0 |
-0.059 |
1.606 |
0.0 |
| 2 |
CA |
C |
CA |
N |
N |
N |
0 |
0.21 |
0.221 |
0.0 |
| 3 |
C |
C |
C |
N |
N |
N |
0 |
1.547 |
-0.24 |
0.0 |
| 4 |
O |
O |
O |
N |
N |
N |
0 |
1.779 |
-1.435 |
0.0 |
| 5 |
CB |
C |
CB |
N |
N |
N |
0 |
-0.812 |
-0.667 |
0.0 |
| 6 |
SG |
S |
SG |
N |
N |
N |
0 |
-2.478 |
-0.093 |
0.0 |
| 7 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
2.567 |
0.645 |
0.0 |
| 8 |
H |
H |
HN1 |
N |
N |
N |
0 |
0.673 |
2.242 |
0.0 |
| 9 |
H2 |
H |
HN2 |
N |
N |
Y |
0 |
-0.976 |
1.922 |
-0.004 |
| 10 |
HB |
H |
HB |
N |
N |
N |
0 |
-0.606 |
-1.727 |
0.0 |
| 11 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
3.443 |
0.236 |
0.0 |
| 12 |
HG |
H |
HG |
N |
N |
N |
0 |
-3.161 |
-1.326 |
0.0 |
BB9 : Chemical Bonds
Total Number of Bonds: 11
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
N |
CA |
N |
C |
sing |
1.41 |
N |
N |
| 2 |
CA |
C |
C |
C |
sing |
1.41 |
N |
N |
| 3 |
CA |
CB |
C |
C |
doub |
1.35 |
N |
N |
| 4 |
C |
O |
C |
O |
doub |
1.22 |
N |
N |
| 5 |
C |
OXT |
C |
O |
sing |
1.35 |
Z |
N |
| 6 |
CB |
SG |
C |
S |
sing |
1.76 |
N |
N |
| 7 |
N |
H |
N |
H |
sing |
0.97 |
N |
N |
| 8 |
N |
H2 |
N |
H |
sing |
0.97 |
N |
N |
| 9 |
CB |
HB |
C |
H |
sing |
1.08 |
N |
N |
| 10 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
| 11 |
SG |
HG |
S |
H |
sing |
1.41 |
N |
N |
BB9 : Used in PDB Entries
Total Number of PDB Entries: 30
|
Protein Data Bank 
