Chemical Components in the PDB

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ACB : Summary

Code

ACB

One-letter code

D

Molecule name

3-METHYL-BETA-D-ASPARTIC ACID

Synonyms

(3S)-3-methyl-D-aspartic acid
D-METHYL ASPARTIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-methyl-D-aspartic acid
OpenEye OEToolkits 1.7.2 (2R,3S)-2-azanyl-3-methyl-butanedioic acid

Formula

C5 H9 N O4

Formal charge

0

Molecular weight

147.129 Da

SMILES

TypeProgramVersionDescriptor
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
ACB

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

2020-06-17

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 C4 C C4 N N N 0 -0.308 1.871 0.027
3 CA C C2 R N N 0 0.519 -0.461 0.374
4 CB C C3 S N N 0 -0.497 0.406 -0.372
5 CG C C N N N 0 -1.893 -0.036 -0.015
6 H H HN21 N N N 0 -0.569 -2.207 0.277
7 H2 H HN22 N N Y 0 0.472 -1.992 -1.002
8 H41 H H41 N N N 0 0.701 2.191 -0.23
9 H42 H H42 N N N 0 -1.032 2.489 -0.504
10 H43 H H43 N N N 0 -0.459 1.977 1.102
11 HA H H2 N N N 0 0.367 -0.355 1.448
12 HB3 H H3 N N N 0 -0.346 0.3 -1.446
13 HD2 H HXT N N Y 0 -3.828 0.268 -0.296
14 HXT H HO2 N N N 0 3.344 1.309 0.343
15 N N N2 N N N 0 0.337 -1.868 -0.01
16 O O O1 N N N 0 2.552 -0.636 -0.803
17 OD1 O O N N N 0 -2.059 -0.951 0.756
18 OD2 O OXT N N Y 0 -2.953 0.587 -0.555
19 OXT O O2 N N N 0 2.447 1.062 0.607



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: 26
Ligand Code PDB Entry ID Type Total Distinct
ACB 1ay3 Open in New Window Polymer component 1 1
ACB 1eva Open in New Window Polymer component 1 1
ACB 1evb Open in New Window Polymer component 1 1
ACB 1evc Open in New Window Polymer component 1 1
ACB 1evd Open in New Window Polymer component 1 1
ACB 1fjm Open in New Window Polymer component 2 1
ACB 1lcm Open in New Window Polymer component 1 1
ACB 2bcd Open in New Window Polymer component 1 1
ACB 2bdx Open in New Window Polymer component 1 1
ACB 2iae Open in New Window Polymer component 2 1
ACB 2ie3 Open in New Window Polymer component 1 1
ACB 2npp Open in New Window Polymer component 2 1
ACB 2nyl Open in New Window Polymer component 2 1
ACB 2nym Open in New Window Polymer component 2 1
ACB 3dw8 Open in New Window Polymer component 2 1
ACB 3e7a Open in New Window Polymer component 2 1
ACB 3egh Open in New Window Polymer component 2 1
ACB 3fga Open in New Window Polymer component 1 1
ACB 4i5l Open in New Window Polymer component 2 1
ACB 4i5n Open in New Window Polymer component 2 1
ACB 5jpf Open in New Window Polymer component 1 1
ACB 5xnk Open in New Window Bound ligand 1 1
ACB 6dno Open in New Window Polymer component 1 1
ACB 6obq Open in New Window Polymer component 2 1
ACB 6obr Open in New Window Polymer component 2 1
ACB 6obu Open in New Window Polymer component 2 1