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M3L : Summary
Code ![](/pdbe/static/images/help.png)
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M3L
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One-letter code ![](/pdbe/static/images/help.png)
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K
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Molecule name ![](/pdbe/static/images/help.png)
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N-TRIMETHYLLYSINE
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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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C9 H21 N2 O2
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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189.275 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(O)C(N)CCCC[N+](C)(C)C |
SMILES
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CACTVS |
3.341 |
C[N+](C)(C)CCCC[CH](N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)CCCCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
C[N+](C)(C)CCCC[C@H](N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+](C)(C)CCCC[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MXNRLFUSFKVQSK-QMMMGPOBSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (13 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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L-PEPTIDE LINKING
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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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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LYS
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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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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M3L : Atoms of Molecule
Total Number of Atoms: 34
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 |
2.673 |
-1.806 |
-0.237 |
2 |
CA |
C |
CA |
S |
N |
N |
0 |
2.588 |
-0.365 |
-0.509 |
3 |
CB |
C |
CB |
N |
N |
N |
0 |
1.322 |
0.202 |
0.136 |
4 |
CG |
C |
CG |
N |
N |
N |
0 |
0.09 |
-0.41 |
-0.535 |
5 |
CD |
C |
CD |
N |
N |
N |
0 |
-1.176 |
0.157 |
0.11 |
6 |
CE |
C |
CE |
N |
N |
N |
0 |
-2.408 |
-0.455 |
-0.56 |
7 |
NZ |
N |
NZ |
N |
N |
N |
1 |
-3.623 |
0.09 |
0.059 |
8 |
C |
C |
C |
N |
N |
N |
0 |
3.798 |
0.327 |
0.065 |
9 |
O |
O |
O |
N |
N |
N |
0 |
4.447 |
-0.211 |
0.93 |
10 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
4.153 |
1.541 |
-0.384 |
11 |
CM1 |
C |
CM1 |
N |
N |
N |
0 |
-3.648 |
1.549 |
-0.111 |
12 |
CM2 |
C |
CM2 |
N |
N |
N |
0 |
-3.632 |
-0.237 |
1.491 |
13 |
CM3 |
C |
CM3 |
N |
N |
N |
0 |
-4.806 |
-0.498 |
-0.585 |
14 |
H |
H |
1HN |
N |
N |
N |
0 |
2.704 |
-1.91 |
0.766 |
15 |
H2 |
H |
2HN |
N |
N |
Y |
0 |
1.802 |
-2.211 |
-0.544 |
16 |
HA |
H |
HA |
N |
N |
N |
0 |
2.553 |
-0.2 |
-1.586 |
17 |
HB2 |
H |
1HB |
N |
N |
N |
0 |
1.304 |
1.285 |
0.01 |
18 |
HB3 |
H |
2HB |
N |
N |
N |
0 |
1.315 |
-0.04 |
1.198 |
19 |
HG2 |
H |
1HG |
N |
N |
N |
0 |
0.109 |
-1.492 |
-0.409 |
20 |
HG3 |
H |
2HG |
N |
N |
N |
0 |
0.097 |
-0.167 |
-1.598 |
21 |
HD2 |
H |
1HD |
N |
N |
N |
0 |
-1.194 |
1.24 |
-0.016 |
22 |
HD3 |
H |
2HD |
N |
N |
N |
0 |
-1.182 |
-0.085 |
1.173 |
23 |
HE2 |
H |
1HE |
N |
N |
N |
0 |
-2.389 |
-1.537 |
-0.435 |
24 |
HE3 |
H |
2HE |
N |
N |
N |
0 |
-2.401 |
-0.212 |
-1.623 |
25 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
4.929 |
1.985 |
-0.016 |
26 |
HM11 |
H |
1HM1 |
N |
N |
N |
0 |
-2.771 |
1.985 |
0.367 |
27 |
HM12 |
H |
2HM1 |
N |
N |
N |
0 |
-3.641 |
1.791 |
-1.173 |
28 |
HM13 |
H |
3HM1 |
N |
N |
N |
0 |
-4.55 |
1.953 |
0.349 |
29 |
HM21 |
H |
1HM2 |
N |
N |
N |
0 |
-4.534 |
0.167 |
1.95 |
30 |
HM22 |
H |
2HM2 |
N |
N |
N |
0 |
-3.614 |
-1.32 |
1.616 |
31 |
HM23 |
H |
3HM2 |
N |
N |
N |
0 |
-2.755 |
0.199 |
1.968 |
32 |
HM31 |
H |
1HM3 |
N |
N |
N |
0 |
-4.799 |
-0.255 |
-1.648 |
33 |
HM32 |
H |
2HM3 |
N |
N |
N |
0 |
-4.788 |
-1.581 |
-0.459 |
34 |
HM33 |
H |
3HM3 |
N |
N |
N |
0 |
-5.708 |
-0.094 |
-0.126 |
M3L : Chemical Bonds
Total Number of Bonds: 33
M3L : Used in PDB Entries
Total Number of PDB Entries: 311
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