Chemical Components in the PDB

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AOR : Summary

Code

AOR

One-letter code

X

Molecule name

N~2~-ACETYL-L-ORNITHINE

Systematic names

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

Formula

C7 H14 N2 O3

Formal charge

0

Molecular weight

174.198 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

IUPAC InChI key

JRLGPAXAGHMNOL-LURJTMIESA-N
AOR

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



AOR : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CA C CA S N N 0 0.289 -0.473 0.245
2 C C C N N N 0 1.253 -1.582 -0.088
3 O O O N N N 0 2.193 -1.367 -0.817
4 OXT O OXT N N N 0 1.068 -2.809 0.424
5 CB C CB N N N 0 -1.115 -0.861 -0.223
6 CG C CG N N N 0 -2.115 0.208 0.225
7 CD C CD N N N 0 -3.519 -0.18 -0.243
8 NE N NE N N N 0 -4.479 0.846 0.187
9 N1 N N1 N N N 0 0.707 0.757 -0.432
10 C1 C C1 N N N 0 1.627 1.56 0.137
11 O1 O O1 N N N 0 2.109 1.265 1.21
12 C2 C C2 N N N 0 2.057 2.826 -0.559
13 HA H HA N N N 0 0.281 -0.31 1.322
14 HXT H HXT N N N 0 1.687 -3.521 0.21
15 HB1 H 1HB N N N 0 -1.128 -0.937 -1.31
16 HB2 H 2HB N N N 0 -1.391 -1.821 0.212
17 HG1 H 1HG N N N 0 -2.102 0.284 1.312
18 HG2 H 2HG N N N 0 -1.839 1.168 -0.21
19 HD1 H 1HD N N N 0 -3.532 -0.256 -1.33
20 HD2 H 2HD N N N 0 -3.795 -1.141 0.192
21 HNE1 H 1HNE N N N 0 -4.248 1.688 -0.317
22 HNE2 H 2HNE N N N 0 -5.386 0.55 -0.141
23 HN1 H HN1 N N N 0 0.322 0.993 -1.291
24 H21 H 1H2 N N N 0 2.909 2.614 -1.205
25 H22 H 2H2 N N N 0 1.232 3.208 -1.16
26 H23 H 3H2 N N N 0 2.341 3.571 0.184



AOR : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA C C C sing 1.51 N N
2 CA CB C C sing 1.53 N N
3 CA N1 C N sing 1.46 N N
4 CA HA C H sing 1.09 N N
5 C O C O doub 1.21 N N
6 C OXT C O sing 1.34 N N
7 OXT HXT O H sing 0.97 N N
8 CB CG C C sing 1.53 N N
9 CB HB1 C H sing 1.09 N N
10 CB HB2 C H sing 1.09 N N
11 CG CD C C sing 1.53 N N
12 CG HG1 C H sing 1.09 N N
13 CG HG2 C H sing 1.09 N N
14 CD NE C N sing 1.47 N N
15 CD HD1 C H sing 1.09 N N
16 CD HD2 C H sing 1.09 N N
17 NE HNE1 N H sing 1.01 N N
18 NE HNE2 N H sing 1.01 N N
19 N1 C1 N C sing 1.35 N N
20 N1 HN1 N H sing 0.97 N N
21 C1 O1 C O doub 1.21 N N
22 C1 C2 C C sing 1.51 N N
23 C2 H21 C H sing 1.09 N N
24 C2 H22 C H sing 1.09 N N
25 C2 H23 C H sing 1.09 N N



AOR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AOR 3kzn Open in New Window Bound ligand 1 1