|
BMT : Summary
Code
|
BMT
|
One-letter code
|
T
|
Molecule name
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4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE
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Systematic names
|
|
Formula
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C10 H19 N O3
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Formal charge
|
0
|
Molecular weight
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201.263 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(NC)C(O)C(C/C=C/C)C |
SMILES
|
CACTVS |
3.370 |
CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
CC=CCC(C)C(C(C(=O)O)NC)O |
Canonical SMILES
|
CACTVS |
3.370 |
CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O |
|
IUPAC InChI | InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1 |
IUPAC InChI key | AHQFCPOIMVMDEZ-UNISNWAASA-N |
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wwPDB Information |
Atom count
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33 (14 without Hydrogen)
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Polymer type
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Amino Acid
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Type description
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L-PEPTIDE LINKING
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Type code
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ATOMP
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Is modified
|
Yes
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Standard parent
|
THR
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Defined at
|
1999-07-08
|
Last modified at
|
2023-11-03
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Status
|
Released
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Obsoleted
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Not Assigned
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|
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BMT : Atoms of Molecule
Total Number of Atoms: 33
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 |
1.446 |
-1.413 |
0.587 |
2 |
CN |
C |
CN |
N |
N |
N |
0 |
2.084 |
-2.612 |
0.026 |
3 |
CA |
C |
CA |
S |
N |
N |
0 |
1.606 |
-0.263 |
-0.312 |
4 |
C |
C |
C |
N |
N |
N |
0 |
2.908 |
0.433 |
-0.011 |
5 |
O |
O |
O |
N |
N |
N |
0 |
3.63 |
0.013 |
0.863 |
6 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
3.267 |
1.519 |
-0.714 |
7 |
CB |
C |
CB |
R |
N |
N |
0 |
0.446 |
0.713 |
-0.102 |
8 |
OG1 |
O |
OG1 |
N |
N |
N |
0 |
0.433 |
1.152 |
1.257 |
9 |
CG2 |
C |
CG2 |
R |
N |
N |
0 |
-0.875 |
0.012 |
-0.425 |
10 |
CD1 |
C |
CD1 |
N |
N |
N |
0 |
-0.896 |
-0.38 |
-1.904 |
11 |
CD2 |
C |
CD2 |
N |
N |
N |
0 |
-2.04 |
0.959 |
-0.131 |
12 |
CE |
C |
CE |
N |
N |
N |
0 |
-3.343 |
0.229 |
-0.331 |
13 |
CZ |
C |
CZ |
N |
N |
N |
0 |
-4.226 |
0.188 |
0.636 |
14 |
CH |
C |
CH |
N |
N |
N |
0 |
-5.529 |
-0.542 |
0.436 |
15 |
H |
H |
HN |
N |
N |
Y |
0 |
0.472 |
-1.583 |
0.788 |
16 |
HN1 |
H |
HCN1 |
N |
N |
N |
0 |
1.951 |
-3.449 |
0.712 |
17 |
HN2 |
H |
HCN2 |
N |
N |
N |
0 |
1.626 |
-2.852 |
-0.933 |
18 |
HN3 |
H |
HCN3 |
N |
N |
N |
0 |
3.148 |
-2.425 |
-0.116 |
19 |
HA |
H |
HA |
N |
N |
N |
0 |
1.609 |
-0.607 |
-1.346 |
20 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
4.112 |
1.931 |
-0.484 |
21 |
HB |
H |
HB |
N |
N |
N |
0 |
0.571 |
1.573 |
-0.761 |
22 |
HG1 |
H |
HG1 |
N |
N |
N |
0 |
0.325 |
0.438 |
1.9 |
23 |
HG2 |
H |
HG2 |
N |
N |
N |
0 |
-0.97 |
-0.883 |
0.19 |
24 |
HD11 |
H |
HD11 |
N |
N |
N |
0 |
-0.801 |
0.515 |
-2.518 |
25 |
HD12 |
H |
HD12 |
N |
N |
N |
0 |
-0.067 |
-1.055 |
-2.113 |
26 |
HD13 |
H |
HD13 |
N |
N |
N |
0 |
-1.838 |
-0.88 |
-2.133 |
27 |
HD22 |
H |
HD21 |
N |
N |
N |
0 |
-1.973 |
1.308 |
0.899 |
28 |
HD23 |
H |
HD22 |
N |
N |
N |
0 |
-1.994 |
1.812 |
-0.808 |
29 |
HE |
H |
HE |
N |
N |
N |
0 |
-3.55 |
-0.259 |
-1.272 |
30 |
HZ |
H |
HZ |
N |
N |
N |
0 |
-4.019 |
0.676 |
1.577 |
31 |
HH1 |
H |
HH1 |
N |
N |
N |
0 |
-6.129 |
-0.468 |
1.343 |
32 |
HH2 |
H |
HH2 |
N |
N |
N |
0 |
-6.072 |
-0.095 |
-0.396 |
33 |
HH3 |
H |
HH3 |
N |
N |
N |
0 |
-5.328 |
-1.591 |
0.218 |
BMT : Chemical Bonds
Total Number of Bonds: 32
BMT : Used in PDB Entries
Total Number of PDB Entries: 46
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