Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2ZO : Summary

Code

2ZO

One-letter code

X

Molecule name

N,N,N-trimethyl-4-oxobutan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N,N-trimethyl-4-oxobutan-1-aminium
OpenEye OEToolkits 1.7.6 trimethyl(4-oxidanylidenebutyl)azanium

Formula

C7 H16 N O

Formal charge

1

Molecular weight

130.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCCC[N+](C)(C)C
SMILES CACTVS 3.385 C[N+](C)(C)CCCC=O
SMILES OpenEye OEToolkits 1.7.6 C[N+](C)(C)CCCC=O
Canonical SMILES CACTVS 3.385 C[N+](C)(C)CCCC=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[N+](C)(C)CCCC=O

IUPAC InChI

InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1

IUPAC InChI key

OITBLCDWXSXNCN-UHFFFAOYSA-N
2ZO

wwPDB Information

Atom count

25 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



2ZO : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 -3.964 -0.301 0.366
2 C4 C C4 N N N 0 -3.056 -0.091 -0.402
3 C3 C C3 N N N 0 -1.866 0.72 0.041
4 C2 C C2 N N N 0 -0.585 -0.084 -0.193
5 C1 C C1 N N N 0 0.623 0.74 0.257
6 N N N N N N 1 1.853 -0.032 0.033
7 C7 C C7 N N N 0 1.979 -0.346 -1.396
8 C6 C C6 N N N 0 3.013 0.759 0.465
9 C5 C C5 N N N 0 1.796 -1.28 0.805
10 H1 H H1 N N N 0 -3.095 -0.488 -1.406
11 H2 H H2 N N N 0 -1.824 1.646 -0.532
12 H3 H H3 N N N 0 -1.96 0.953 1.102
13 H4 H H4 N N N 0 -0.627 -1.01 0.381
14 H5 H H5 N N N 0 -0.491 -0.317 -1.253
15 H6 H H6 N N N 0 0.666 1.666 -0.316
16 H7 H H7 N N N 0 0.529 0.973 1.318
17 H8 H H8 N N N 0 2.022 0.58 -1.97
18 H9 H H9 N N N 0 2.892 -0.919 -1.563
19 H10 H H10 N N N 0 1.119 -0.933 -1.717
20 H11 H H11 N N N 0 2.919 0.992 1.526
21 H12 H H12 N N N 0 3.925 0.186 0.298
22 H13 H H13 N N N 0 3.055 1.685 -0.108
23 H14 H H14 N N N 0 0.935 -1.867 0.485
24 H15 H H15 N N N 0 2.708 -1.852 0.639
25 H16 H H16 N N N 0 1.702 -1.047 1.866



2ZO : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C4 O C doub 1.21 N N
2 C4 C3 C C sing 1.51 N N
3 C3 C2 C C sing 1.53 N N
4 C2 C1 C C sing 1.53 N N
5 C1 N C N sing 1.47 N N
6 N C7 N C sing 1.47 N N
7 N C6 N C sing 1.47 N N
8 N C5 N C sing 1.47 N N
9 C4 H1 C H sing 1.08 N N
10 C3 H2 C H sing 1.09 N N
11 C3 H3 C H sing 1.09 N N
12 C2 H4 C H sing 1.09 N N
13 C2 H5 C H sing 1.09 N N
14 C1 H6 C H sing 1.09 N N
15 C1 H7 C H sing 1.09 N N
16 C7 H8 C H sing 1.09 N N
17 C7 H9 C H sing 1.09 N N
18 C7 H10 C H sing 1.09 N N
19 C6 H11 C H sing 1.09 N N
20 C6 H12 C H sing 1.09 N N
21 C6 H13 C H sing 1.09 N N
22 C5 H14 C H sing 1.09 N N
23 C5 H15 C H sing 1.09 N N
24 C5 H16 C H sing 1.09 N N



2ZO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2ZO 4q7n Open in New Window Bound ligand 1 1