Chemical Components in the PDB

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MEQ : Summary

Code

MEQ

One-letter code

Q

Molecule name

N5-METHYLGLUTAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-L-glutamine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-methylamino-5-oxo-pentanoic acid

Formula

C6 H12 N2 O3

Formal charge

0

Molecular weight

160.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCC(=O)NC
SMILES CACTVS 3.341 CNC(=O)CC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CNC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CNC(=O)CC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CNC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

IUPAC InChI key

ONXPDKGXOOORHB-BYPYZUCNSA-N
MEQ

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLN

Defined at

2003-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



MEQ : Atoms of Molecule

Total Number of Atoms: 23
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 -1.496 -5.651 -2.383
2 CA C CA S N N 0 -0.057 -5.66 -2.323
3 CB C CB N N N 0 0.469 -5.675 -0.885
4 CG C CG N N N 0 0.072 -4.436 -0.08
5 CD C CD N N N 0 0.622 -4.429 1.336
6 OE1 O OE1 N N N 0 1.301 -5.341 1.8
7 NE2 N NE2 N N N 0 0.238 -3.289 2.028
8 CE C CE N N N 0 0.608 -3.051 3.404
9 C C C N N N 0 0.397 -6.905 -3.061
10 O O O N N N 0 -0.186 -7.981 -3.055
11 OXT O OXT N N Y 0 1.577 -6.709 -3.706
12 H H H N N N 0 -1.969 -4.797 -2.626
13 H2 H HN2 N N Y 0 -2.006 -6.423 -1.988
14 HA H HA N N N 0 0.274 -4.775 -2.875
15 HB2 H 1HB N N N 0 0.082 -6.563 -0.367
16 HB3 H 2HB N N N 0 1.562 -5.776 -0.89
17 HG2 H 1HG N N N 0 0.386 -3.522 -0.597
18 HG3 H 2HG N N N 0 -1.021 -4.406 0.0030
19 HE21 H 1HE2 N N N 0 -0.325 -2.594 1.547
20 HE1 H 1HE N N N 0 -0.035 -2.28 3.837
21 HE2 H 2HE N N N 0 1.647 -2.717 3.464
22 HE3 H 3HE N N N 0 0.5 -3.968 3.989
23 HXT H HXT N N Y 0 1.935 -7.495 -4.172



MEQ : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.44 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 1.52 N N
6 CA HA C H sing 1.09 N N
7 CB CG C C sing 1.53 N N
8 CB HB2 C H sing 1.1 N N
9 CB HB3 C H sing 1.1 N N
10 CG CD C C sing 1.52 N N
11 CG HG2 C H sing 1.1 N N
12 CG HG3 C H sing 1.1 N N
13 CD OE1 C O doub 1.23 N N
14 CD NE2 C N sing 1.39 N N
15 NE2 CE N C sing 1.44 N N
16 NE2 HE21 N H sing 1.02 N N
17 CE HE1 C H sing 1.09 N N
18 CE HE2 C H sing 1.09 N N
19 CE HE3 C H sing 1.09 N N
20 C O C O doub 1.22 N N
21 C OXT C O sing 1.36 N N
22 OXT HXT O H sing 0.98 N N



MEQ : Used in PDB Entries

Total Number of PDB Entries: 47
Ligand Code PDB Entry ID Type Total Distinct
MEQ 1nv8 Open in New Window Bound ligand 2 1
MEQ 3fmy Open in New Window Polymer component 1 1
MEQ 3gn5 Open in New Window Polymer component 1 1
MEQ 4u59 Open in New Window Polymer component 1 1
MEQ 4ybb Open in New Window Polymer component 1 1
MEQ 5czp Open in New Window Polymer component 2 1
MEQ 5it8 Open in New Window Polymer component 1 1
MEQ 5j30 Open in New Window Polymer component 2 1
MEQ 5j5b Open in New Window Polymer component 2 1
MEQ 5j7l Open in New Window Polymer component 2 1
MEQ 5j88 Open in New Window Polymer component 1 1
MEQ 5j8a Open in New Window Polymer component 1 1
MEQ 5j91 Open in New Window Polymer component 1 1
MEQ 5jc9 Open in New Window Polymer component 1 1
MEQ 5kcr Open in New Window Polymer component 1 1
MEQ 5mdv Open in New Window Polymer component 1 1
MEQ 5mdw Open in New Window Polymer component 1 1
MEQ 5u4i Open in New Window Polymer component 1 1
MEQ 6c4h Open in New Window Polymer component 1 1
MEQ 6c4i Open in New Window Polymer component 1 1
MEQ 6c5l Open in New Window Polymer component 2 1
MEQ 6i7v Open in New Window Polymer component 1 1
MEQ 6khs Open in New Window Bound ligand 1 1
MEQ 6tbv Open in New Window Polymer component 1 1
MEQ 6tc3 Open in New Window Polymer component 1 1
MEQ 6u48 Open in New Window Polymer component 1 1
MEQ 6xa1 Open in New Window Polymer component 1 1
MEQ 6xz7 Open in New Window Polymer component 1 1
MEQ 6xza Open in New Window Polymer component 1 1
MEQ 6xzb Open in New Window Polymer component 1 1
MEQ 6ztj Open in New Window Polymer component 1 1
MEQ 6ztl Open in New Window Polymer component 1 1
MEQ 6ztm Open in New Window Polymer component 1 1
MEQ 6ztn Open in New Window Polymer component 1 1
MEQ 6zto Open in New Window Polymer component 1 1
MEQ 6ztp Open in New Window Polymer component 1 1
MEQ 6zu1 Open in New Window Polymer component 1 1
MEQ 7a5h Open in New Window Polymer component 1 1
MEQ 7b5k Open in New Window Polymer component 1 1
MEQ 7k00 Open in New Window Polymer component 1 1
MEQ 7nbu Open in New Window Polymer component 1 1
MEQ 7o19 Open in New Window Polymer component 1 1
MEQ 7o1a Open in New Window Polymer component 1 1
MEQ 7o1c Open in New Window Polymer component 1 1
MEQ 7oiz Open in New Window Polymer component 1 1
MEQ 7oj0 Open in New Window Polymer component 1 1
MEQ 7p3k Open in New Window Polymer component 1 1