Chemical Components in the PDB

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AHO : Summary

Code

AHO

One-letter code

A

Molecule name

N-ACETYL-N-HYDROXY-L-ORNITHINE

Synonyms

5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N~5~-acetyl-N~5~-hydroxy-L-ornithine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-(ethanoyl-hydroxy-amino)pentanoic acid

Formula

C7 H14 N2 O4

Formal charge

0

Molecular weight

190.197 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1

IUPAC InChI key

LUZHSHCYVQASCO-LURJTMIESA-N
AHO

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-08-13

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



AHO : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.046 0.042 -3.648
2 C2 C C2 S N N 0 0.0030 -0.605 -2.288
3 C3 C C3 N N N 0 -0.346 0.429 -1.217
4 C4 C C4 N N N 0 -0.296 -0.228 0.163
5 C5 C C5 N N N 0 -0.646 0.806 1.234
6 C6 C C6 N N N 0 0.552 0.171 3.258
7 C7 C C7 N N N 0 0.602 -0.476 4.618
8 N1 N N1 N N N 0 1.354 -1.126 -2.043
9 N2 N N2 N N N 0 -0.597 0.177 2.556
10 O1 O O1 N N N 0 0.944 0.556 -4.108
11 O2 O O2 N N N 0 -1.759 -0.425 3.096
12 O3 O O3 N N N 0 1.548 0.687 2.795
13 OXT O OXT N N Y 0 -1.192 0.047 -4.347
14 HC21 H 1HC2 N N N 0 -0.714 -1.425 -2.249
15 HC31 H 1HC3 N N N 0 -1.349 0.815 -1.399
16 HC32 H 2HC3 N N N 0 0.37 1.248 -1.255
17 HC41 H 1HC4 N N N 0 0.706 -0.614 0.345
18 HC42 H 2HC4 N N N 0 -1.013 -1.047 0.202
19 HC51 H 1HC5 N N N 0 -1.648 1.193 1.052
20 HC52 H 2HC5 N N N 0 0.071 1.626 1.195
21 HC71 H 1HC7 N N N 0 1.608 -0.382 5.028
22 HC72 H 2HC7 N N N 0 -0.108 0.016 5.281
23 HC73 H 3HC7 N N N 0 0.344 -1.531 4.527
24 HN11 H 1HN1 N N N 0 1.981 -0.337 -2.088
25 HN12 H 2HN1 N N Y 0 1.37 -1.455 -1.089
26 HO21 H 1HO2 N N N 0 -1.514 -0.776 3.963
27 HXT H HXT N N Y 0 -1.224 0.463 -5.219



AHO : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 O1 C O doub 1.21 N N
3 C1 OXT C O sing 1.34 N N
4 C2 C3 C C sing 1.53 N N
5 C2 N1 C N sing 1.47 N N
6 C2 HC21 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 HC31 C H sing 1.09 N N
9 C3 HC32 C H sing 1.09 N N
10 C4 C5 C C sing 1.53 N N
11 C4 HC41 C H sing 1.09 N N
12 C4 HC42 C H sing 1.09 N N
13 C5 N2 C N sing 1.46 N N
14 C5 HC51 C H sing 1.09 N N
15 C5 HC52 C H sing 1.09 N N
16 C6 C7 C C sing 1.51 N N
17 C6 N2 C N sing 1.35 N N
18 C6 O3 C O doub 1.21 N N
19 C7 HC71 C H sing 1.09 N N
20 C7 HC72 C H sing 1.09 N N
21 C7 HC73 C H sing 1.09 N N
22 N1 HN11 N H sing 1.01 N N
23 N1 HN12 N H sing 1.01 N N
24 N2 O2 N O sing 1.42 N N
25 O2 HO21 O H sing 0.97 N N
26 OXT HXT O H sing 0.97 N N



AHO : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
AHO 1by5 Open in New Window Polymer component 3 3
AHO 2w6u Open in New Window Polymer component 2 2
AHO 4b8y Open in New Window Polymer component 3 3