 |
ACB : Summary
Code 
|
ACB
|
One-letter code
|
D
|
Molecule name
|
3-METHYL-BETA-D-ASPARTIC ACID
|
Systematic names
|
|
Formula
|
C5 H9 N O4
|
Formal charge
|
0
|
Molecular weight
|
147.129 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(N)C(C(=O)O)C |
|
SMILES
|
CACTVS |
3.370 |
C[CH]([CH](N)C(O)=O)C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
1.7.2 |
CC(C(C(=O)O)N)C(=O)O |
|
Canonical SMILES
|
CACTVS |
3.370 |
C[C@@H]([C@@H](N)C(O)=O)C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
C[C@@H]([C@H](C(=O)O)N)C(=O)O |
|
IUPAC InChI | InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1 |
IUPAC InChI key | LXRUAYBIUSUULX-STHAYSLISA-N |
|
wwPDB Information |
Atom count
|
19 (10 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
D-beta-peptide, C-gamma linking
|
Type code
|
ATOMP
|
Is modified
|
Yes
|
Standard parent
|
ASP
|
Defined at
|
1999-07-08
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
ACB : Atoms of Molecule
Total Number of Atoms: 19
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
C |
C |
C1 |
N |
N |
N |
0 |
1.915 |
-0.019 |
0.017 |
| 2 |
O |
O |
O1 |
N |
N |
N |
0 |
2.552 |
-0.636 |
-0.803 |
| 3 |
OXT |
O |
O2 |
N |
N |
N |
0 |
2.447 |
1.062 |
0.607 |
| 4 |
CA |
C |
C2 |
R |
N |
N |
0 |
0.519 |
-0.461 |
0.374 |
| 5 |
N |
N |
N2 |
N |
N |
N |
0 |
0.337 |
-1.868 |
-0.01 |
| 6 |
CB |
C |
C3 |
S |
N |
N |
0 |
-0.497 |
0.406 |
-0.372 |
| 7 |
CG |
C |
C |
N |
N |
N |
0 |
-1.893 |
-0.036 |
-0.015 |
| 8 |
OD1 |
O |
O |
N |
N |
N |
0 |
-2.059 |
-0.951 |
0.756 |
| 9 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-0.308 |
1.871 |
0.027 |
| 10 |
OD2 |
O |
OXT |
N |
N |
Y |
0 |
-2.953 |
0.587 |
-0.555 |
| 11 |
HXT |
H |
HO2 |
N |
N |
N |
0 |
3.344 |
1.309 |
0.343 |
| 12 |
HA |
H |
H2 |
N |
N |
N |
0 |
0.367 |
-0.355 |
1.448 |
| 13 |
H |
H |
HN21 |
N |
N |
N |
0 |
-0.569 |
-2.207 |
0.277 |
| 14 |
H2 |
H |
HN22 |
N |
N |
Y |
0 |
0.472 |
-1.992 |
-1.002 |
| 15 |
HB3 |
H |
H3 |
N |
N |
N |
0 |
-0.346 |
0.3 |
-1.446 |
| 16 |
H41 |
H |
H41 |
N |
N |
N |
0 |
0.701 |
2.191 |
-0.23 |
| 17 |
H42 |
H |
H42 |
N |
N |
N |
0 |
-1.032 |
2.489 |
-0.504 |
| 18 |
H43 |
H |
H43 |
N |
N |
N |
0 |
-0.459 |
1.977 |
1.102 |
| 19 |
HD2 |
H |
HXT |
N |
N |
Y |
0 |
-3.828 |
0.268 |
-0.296 |
ACB : Chemical Bonds
Total Number of Bonds: 18
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
C |
O |
C |
O |
doub |
1.21 |
N |
N |
| 2 |
C |
OXT |
C |
O |
sing |
1.34 |
N |
N |
| 3 |
C |
CA |
C |
C |
sing |
1.51 |
N |
N |
| 4 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
| 5 |
CA |
N |
C |
N |
sing |
1.47 |
N |
N |
| 6 |
CA |
CB |
C |
C |
sing |
1.53 |
N |
N |
| 7 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
| 8 |
N |
H |
N |
H |
sing |
1.01 |
N |
N |
| 9 |
N |
H2 |
N |
H |
sing |
1.01 |
N |
N |
| 10 |
CB |
CG |
C |
C |
sing |
1.51 |
N |
N |
| 11 |
CB |
C4 |
C |
C |
sing |
1.53 |
N |
N |
| 12 |
CB |
HB3 |
C |
H |
sing |
1.09 |
N |
N |
| 13 |
CG |
OD1 |
C |
O |
doub |
1.21 |
N |
N |
| 14 |
CG |
OD2 |
C |
O |
sing |
1.34 |
N |
N |
| 15 |
C4 |
H41 |
C |
H |
sing |
1.09 |
N |
N |
| 16 |
C4 |
H42 |
C |
H |
sing |
1.09 |
N |
N |
| 17 |
C4 |
H43 |
C |
H |
sing |
1.09 |
N |
N |
| 18 |
OD2 |
HD2 |
O |
H |
sing |
0.97 |
N |
N |
ACB : Used in PDB Entries
Total Number of PDB Entries: 27
|
Protein Data Bank 
