Chemical Components in the PDB

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GHG : Summary

Code

GHG

One-letter code

Q

Molecule name

(2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.0 (2S,4S)-2,5-bis(azanyl)-4-hydroxy-5-oxo-pentanoic acid

Formula

C5 H10 N2 O4

Formal charge

0

Molecular weight

162.144 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/t2-,3-/m0/s1

IUPAC InChI key

VTJRNXQBJNWLRA-HRFVKAFMSA-N
GHG

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLN

Defined at

2004-01-20

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



GHG : Atoms of Molecule

Total Number of Atoms: 21
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 1.305 0.925 1.565
2 CA C CA S N N 0 1.227 -0.134 0.55
3 C C C N N N 0 2.456 -0.085 -0.321
4 O O O N N N 0 3.121 0.922 -0.372
5 CB C CB N N N 0 -0.018 0.078 -0.314
6 CG C CG S N N 0 -1.271 -0.094 0.547
7 OG1 O OG1 N N N 0 -1.353 -1.446 1.003
8 CD C CD N N N 0 -2.493 0.234 -0.272
9 OE1 O OE1 N N N 0 -3.304 -0.631 -0.524
10 NE2 N NE2 N N N 0 -2.683 1.49 -0.725
11 H H H N N N 0 2.083 0.771 2.189
12 H2 H H2 N N Y 0 1.361 1.836 1.135
13 HA H HA N N N 0 1.168 -1.105 1.041
14 HB2 H HB2 N N N 0 -0.002 1.084 -0.734
15 HB3 H HB3 N N N 0 -0.029 -0.653 -1.122
16 HG H HG N N N 0 -1.218 0.576 1.405
17 HG1 H HG1 N N N 0 -1.404 -2.099 0.292
18 HE21 H HE21 N N N 0 -2.033 2.181 -0.523
19 HE22 H HE22 N N N 0 -3.469 1.701 -1.252
20 OXT O OXT N N Y 0 2.812 -1.162 -1.039
21 HXT H HXT N N Y 0 3.608 -1.083 -1.583



GHG : Chemical Bonds

Total Number of Bonds: 20
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 C C C sing 1.51 N N
5 CA CB C C sing 1.53 N N
6 CA HA C H sing 1.09 N N
7 C O C O doub 1.21 N N
8 CB CG C C sing 1.53 N N
9 CB HB2 C H sing 1.09 N N
10 CB HB3 C H sing 1.09 N N
11 CG OG1 C O sing 1.43 N N
12 CG CD C C sing 1.51 N N
13 CG HG C H sing 1.09 N N
14 OG1 HG1 O H sing 0.97 N N
15 CD OE1 C O doub 1.21 N N
16 CD NE2 C N sing 1.35 N N
17 NE2 HE21 N H sing 0.97 N N
18 NE2 HE22 N H sing 0.97 N N
19 C OXT C O sing 1.34 N N
20 OXT HXT O H sing 0.97 N N



GHG : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
GHG 1ru9 Open in New Window Polymer component 1 1
GHG 1rua Open in New Window Polymer component 1 1
GHG 1rul Open in New Window Polymer component 1 1