![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
AME : Summary
Code ![](/pdbe/static/images/help.png)
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AME
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One-letter code ![](/pdbe/static/images/help.png)
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M
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Molecule name ![](/pdbe/static/images/help.png)
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N-ACETYLMETHIONINE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C7 H13 N O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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191.248 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(C(=O)O)CCSC)C |
SMILES
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CACTVS |
3.341 |
CSCC[CH](NC(C)=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NC(CCSC)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CSCC[C@H](NC(C)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)N[C@@H](CCSC)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XUYPXLNMDZIRQH-LURJTMIESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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25 (12 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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L-peptide NH3 amino terminus
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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MET
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Defined at ![](/pdbe/static/images/help.png)
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2000-05-11
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-15
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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AME : Atoms of Molecule
Total Number of Atoms: 25
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CT2 |
C |
CT2 |
N |
N |
N |
0 |
-2.402 |
2.835 |
0.611 |
2 |
CT1 |
C |
CT1 |
N |
N |
N |
0 |
-1.987 |
1.579 |
-0.111 |
3 |
OT |
O |
OT |
N |
N |
N |
0 |
-2.48 |
1.306 |
-1.185 |
4 |
CB |
C |
CB |
N |
N |
N |
0 |
0.741 |
-0.867 |
0.184 |
5 |
CG |
C |
CG |
N |
N |
N |
0 |
1.744 |
0.202 |
-0.254 |
6 |
SD |
S |
SD |
N |
N |
N |
0 |
3.411 |
-0.279 |
0.278 |
7 |
CE |
C |
CE |
N |
N |
N |
0 |
4.362 |
1.129 |
-0.358 |
8 |
C |
C |
C |
N |
N |
N |
0 |
-1.633 |
-1.57 |
0.057 |
9 |
O |
O |
O |
N |
N |
N |
0 |
-2.566 |
-1.361 |
0.797 |
10 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-1.461 |
-2.789 |
-0.478 |
11 |
N |
N |
N |
N |
N |
N |
0 |
-1.068 |
0.759 |
0.437 |
12 |
CA |
C |
CA |
S |
N |
N |
0 |
-0.664 |
-0.462 |
-0.265 |
13 |
HT23 |
H |
3HT2 |
N |
N |
N |
0 |
-2.316 |
2.681 |
1.687 |
14 |
HT22 |
H |
2HT2 |
N |
N |
N |
0 |
-3.435 |
3.074 |
0.359 |
15 |
HT21 |
H |
1HT2 |
N |
N |
N |
0 |
-1.754 |
3.658 |
0.31 |
16 |
HB2 |
H |
2HB |
N |
N |
N |
0 |
0.763 |
-0.962 |
1.269 |
17 |
HB1 |
H |
1HB |
N |
N |
N |
0 |
1.006 |
-1.822 |
-0.27 |
18 |
HG2 |
H |
2HG |
N |
N |
N |
0 |
1.723 |
0.297 |
-1.34 |
19 |
HG1 |
H |
1HG |
N |
N |
N |
0 |
1.479 |
1.157 |
0.2 |
20 |
HE3 |
H |
3HE |
N |
N |
N |
0 |
4.0 |
2.049 |
0.1 |
21 |
HE2 |
H |
2HE |
N |
N |
N |
0 |
4.243 |
1.19 |
-1.439 |
22 |
HE1 |
H |
1HE |
N |
N |
N |
0 |
5.417 |
0.994 |
-0.115 |
23 |
HO |
H |
HO |
N |
N |
N |
0 |
-2.083 |
-3.5 |
-0.271 |
24 |
HN1 |
H |
1HN |
N |
N |
N |
0 |
-0.673 |
0.978 |
1.296 |
25 |
HA |
H |
HA |
N |
N |
N |
0 |
-0.664 |
-0.28 |
-1.34 |
AME : Chemical Bonds
Total Number of Bonds: 24
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
CT2 |
CT1 |
C |
C |
sing |
1.51 |
N |
N |
2 |
CT2 |
HT23 |
C |
H |
sing |
1.09 |
N |
N |
3 |
CT2 |
HT22 |
C |
H |
sing |
1.09 |
N |
N |
4 |
CT2 |
HT21 |
C |
H |
sing |
1.09 |
N |
N |
5 |
CT1 |
OT |
C |
O |
doub |
1.21 |
N |
N |
6 |
CT1 |
N |
C |
N |
sing |
1.35 |
N |
N |
7 |
CB |
CG |
C |
C |
sing |
1.53 |
N |
N |
8 |
CB |
CA |
C |
C |
sing |
1.53 |
N |
N |
9 |
CB |
HB2 |
C |
H |
sing |
1.09 |
N |
N |
10 |
CB |
HB1 |
C |
H |
sing |
1.09 |
N |
N |
11 |
CG |
SD |
C |
S |
sing |
1.81 |
N |
N |
12 |
CG |
HG2 |
C |
H |
sing |
1.09 |
N |
N |
13 |
CG |
HG1 |
C |
H |
sing |
1.09 |
N |
N |
14 |
SD |
CE |
S |
C |
sing |
1.81 |
N |
N |
15 |
CE |
HE3 |
C |
H |
sing |
1.09 |
N |
N |
16 |
CE |
HE2 |
C |
H |
sing |
1.09 |
N |
N |
17 |
CE |
HE1 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C |
O |
C |
O |
doub |
1.21 |
N |
N |
19 |
C |
OXT |
C |
O |
sing |
1.34 |
N |
N |
20 |
C |
CA |
C |
C |
sing |
1.51 |
N |
N |
21 |
OXT |
HO |
O |
H |
sing |
0.97 |
N |
N |
22 |
N |
CA |
N |
C |
sing |
1.47 |
N |
N |
23 |
N |
HN1 |
N |
H |
sing |
0.97 |
N |
N |
24 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
AME : Used in PDB Entries
Total Number of PDB Entries: 104
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