Chemical Components in the PDB

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5XU : Summary

Code

5XU

One-letter code

A

Molecule name

(2~{S})-2-azanylpropanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{S})-2-azanylpropanal

Formula

C3 H7 N O

Formal charge

0

Molecular weight

73.094 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N)C=O
SMILES OpenEye OEToolkits 2.0.4 CC(C=O)N
Canonical SMILES CACTVS 3.385 C[C@H](N)C=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H](C=O)N

IUPAC InChI

InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1

IUPAC InChI key

QPMCUNAXNMSGTK-VKHMYHEASA-N
5XU

wwPDB Information

Atom count

12 (5 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2015-12-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



5XU : Atoms of Molecule

Total Number of Atoms: 12
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 0.434 1.39 0.035
2 CA C CA S N N 0 0.518 0.009 -0.457
3 H H H N N N 0 -0.24 1.923 -0.495
4 C C C N N N 0 -0.803 -0.683 -0.241
5 O O O N N N 0 -1.72 -0.087 0.271
6 CB C CB N N N 0 1.615 -0.738 0.304
7 H2 H H2 N N Y 0 0.215 1.41 1.02
8 HA H HA N N N 0 0.754 0.016 -1.521
9 HB1 H HB1 N N N 0 1.379 -0.745 1.368
10 HB2 H HB2 N N N 0 1.678 -1.763 -0.062
11 HB3 H HB3 N N N 0 2.571 -0.237 0.147
12 H1 H HXT N N N 0 -0.93 -1.712 -0.544



5XU : Chemical Bonds

Total Number of Bonds: 11
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 C CA C C sing 1.51 N N
3 CB CA C C sing 1.53 N N
4 N CA N C sing 1.47 N N
5 N H N H sing 1.01 N N
6 N H2 N H sing 1.01 N N
7 CA HA C H sing 1.09 N N
8 CB HB1 C H sing 1.09 N N
9 CB HB2 C H sing 1.09 N N
10 CB HB3 C H sing 1.09 N N
11 C H1 C H sing 1.08 N N



5XU : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
5XU 5f5b Open in New Window Polymer component 1 1
5XU 5f5g Open in New Window Polymer component 1 1
5XU 5f5j Open in New Window Polymer component 1 1
5XU 5f5k Open in New Window Polymer component 1 1
5XU 6th7 Open in New Window Polymer component 2 2
5XU 8qke Open in New Window Polymer component 2 1
5XU 8qkg Open in New Window Polymer component 2 1
5XU 8qkj Open in New Window Polymer component 2 1