|
CSO : Summary
Code
|
CSO
|
One-letter code
|
C
|
Molecule name
|
S-HYDROXYCYSTEINE
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Systematic names
|
|
Formula
|
C3 H7 N O3 S
|
Formal charge
|
0
|
Molecular weight
|
137.158 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)CSO |
SMILES
|
CACTVS |
3.341 |
N[CH](CSO)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C(C(=O)O)N)SO |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](CSO)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C([C@@H](C(=O)O)N)SO |
|
IUPAC InChI | InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 |
IUPAC InChI key | FXIRVRPOOYSARH-REOHCLBHSA-N |
|
wwPDB Information |
Atom count
|
15 (8 without Hydrogen)
|
Polymer type
|
Amino Acid
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Type description
|
L-PEPTIDE LINKING
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Type code
|
ATOMP
|
Is modified
|
Yes
|
Standard parent
|
CYS
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Defined at
|
1999-07-08
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
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Not Assigned
|
|
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CSO : Atoms of Molecule
Total Number of Atoms: 15
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 |
0.071 |
1.432 |
0.559 |
2 |
CA |
C |
CA |
R |
N |
N |
0 |
0.516 |
0.035 |
0.481 |
3 |
CB |
C |
CB |
N |
N |
N |
0 |
-0.372 |
-0.73 |
-0.502 |
4 |
SG |
S |
SG |
N |
N |
N |
0 |
-2.093 |
-0.674 |
0.068 |
5 |
C |
C |
C |
N |
N |
N |
0 |
1.946 |
-0.012 |
0.008 |
6 |
O |
O |
O |
N |
N |
N |
0 |
2.42 |
0.934 |
-0.576 |
7 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
2.693 |
-1.104 |
0.234 |
8 |
OD |
O |
OD |
N |
N |
N |
0 |
-2.519 |
0.748 |
-0.267 |
9 |
H |
H |
H |
N |
N |
N |
0 |
0.127 |
1.88 |
-0.344 |
10 |
H2 |
H |
HN2 |
N |
N |
Y |
0 |
-0.863 |
1.494 |
0.935 |
11 |
HA |
H |
HA |
N |
N |
N |
0 |
0.445 |
-0.424 |
1.467 |
12 |
HB2 |
H |
HB2 |
N |
N |
N |
0 |
-0.301 |
-0.271 |
-1.488 |
13 |
HB3 |
H |
HB3 |
N |
N |
N |
0 |
-0.042 |
-1.767 |
-0.56 |
14 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
3.604 |
-1.087 |
-0.089 |
15 |
HD |
H |
HD |
N |
N |
N |
0 |
-3.432 |
0.953 |
-0.024 |
CSO : Chemical Bonds
Total Number of Bonds: 14
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N |
CA |
N |
C |
sing |
1.47 |
N |
N |
2 |
N |
H |
N |
H |
sing |
1.01 |
N |
N |
3 |
N |
H2 |
N |
H |
sing |
1.01 |
N |
N |
4 |
CA |
CB |
C |
C |
sing |
1.53 |
N |
N |
5 |
CA |
C |
C |
C |
sing |
1.51 |
N |
N |
6 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
7 |
CB |
SG |
C |
S |
sing |
1.81 |
N |
N |
8 |
CB |
HB2 |
C |
H |
sing |
1.09 |
N |
N |
9 |
CB |
HB3 |
C |
H |
sing |
1.09 |
N |
N |
10 |
SG |
OD |
S |
O |
sing |
1.52 |
N |
N |
11 |
C |
O |
C |
O |
doub |
1.21 |
N |
N |
12 |
C |
OXT |
C |
O |
sing |
1.34 |
N |
N |
13 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
14 |
OD |
HD |
O |
H |
sing |
0.97 |
N |
N |
CSO : Used in PDB Entries
Total Number of PDB Entries: 1117
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