Chemical Components in the PDB

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MEG : Summary

Code

MEG

One-letter code

E

Molecule name

(2S,3S)-2-azanyl-3-methyl-pentanedioic acid

Synonyms

(3S)-3-methyl-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-methyl-L-glutamic acid
OpenEye OEToolkits 1.7.0 (2S,3S)-2-azanyl-3-methyl-pentanedioic acid

Formula

C6 H11 N O4

Formal charge

0

Molecular weight

161.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(CC(=O)O)C
SMILES CACTVS 3.370 C[CH](CC(O)=O)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(CC(=O)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.370 C[C@@H](CC(O)=O)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](CC(=O)O)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1

IUPAC InChI key

FHJNAFIJPFGZRI-UCORVYFPSA-N
MEG

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLU

Defined at

2004-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



MEG : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 2.38 -0.083 -0.049
2 C1 C C1 N N N 0 -0.093 -1.569 0.388
3 CA C CA S N N 0 1.15 0.595 0.499
4 CB C CB S N N 0 -0.1 -0.101 -0.043
5 CD C CD N N N 0 -2.577 -0.018 -0.114
6 CG C CG N N N 0 -1.348 0.587 0.513
7 H H H N N N 0 1.137 2.087 -0.92
8 H11 H H11 N N N 0 -0.984 -2.065 0.0020
9 H12 H H12 N N N 0 0.796 -2.06 -0.0080
10 H13 H H13 N N N 0 -0.086 -1.629 1.476
11 H2 H H2 N N Y 0 0.363 2.497 0.493
12 HA H HA N N N 0 1.157 0.535 1.587
13 HB H HB N N N 0 -0.107 -0.042 -1.131
14 HE2 H HE2 N N N 0 -4.554 0.013 -0.203
15 HG2 H HG2 N N N 0 -1.387 0.451 1.594
16 HG3 H HG3 N N N 0 -1.309 1.652 0.283
17 HXT H HXT N N Y 0 3.61 -1.624 0.117
18 N N N N N N 0 1.143 2.004 0.086
19 O O O N N N 0 2.971 0.401 -0.984
20 OE1 O OE1 N N N 0 -2.467 -0.909 -0.923
21 OE2 O OE2 N N N 0 -3.795 0.432 0.226
22 OXT O OXT N N Y 0 2.818 -1.226 0.503



MEG : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N H N H sing 1.01 N N
3 N H2 N H sing 1.01 N N
4 CA CB C C sing 1.53 N N
5 CA C C C sing 1.51 N N
6 CA HA C H sing 1.09 N N
7 CB CG C C sing 1.53 N N
8 CB C1 C C sing 1.53 N N
9 CB HB C H sing 1.09 N N
10 CG CD C C sing 1.51 N N
11 CG HG2 C H sing 1.09 N N
12 CG HG3 C H sing 1.09 N N
13 CD OE1 C O doub 1.21 N N
14 CD OE2 C O sing 1.34 N N
15 C O C O doub 1.21 N N
16 C1 H11 C H sing 1.09 N N
17 C1 H12 C H sing 1.09 N N
18 C1 H13 C H sing 1.09 N N
19 HE2 OE2 H O sing 0.97 N N
20 C OXT C O sing 1.34 N N
21 OXT HXT O H sing 0.97 N N



MEG : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct