Chemical Components in the PDB

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ACH : Summary

Code

ACH

One-letter code

X

Molecule name

ACETYLCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetyloxy)-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-acetyloxyethyl-trimethyl-azanium

Formula

C7 H16 N O2

Formal charge

1

Molecular weight

146.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC[N+](C)(C)C)C
SMILES CACTVS 3.341 CC(=O)OCC[N+](C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC[N+](C)(C)C
Canonical SMILES CACTVS 3.341 CC(=O)OCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC[N+](C)(C)C

IUPAC InChI

InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

IUPAC InChI key

OIPILFWXSMYKGL-UHFFFAOYSA-N
ACH

wwPDB Information

Atom count

26 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ACH : 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 C10 C C10 N N N 0 -1.169 1.414 -0.12
2 C2 C C2 N N N 0 -1.21 -0.756 0.903
3 C3 C C3 N N N 0 0.194 -1.098 0.401
4 C5 C C5 N N N 0 2.291 0.04 -0.0080
5 C6 C C6 N N N 0 3.14 1.285 -0.012
6 C8 C C8 N N N 0 -1.853 -0.499 -1.394
7 C9 C C9 N N N 0 -3.267 0.348 0.349
8 H101 H 1H10 N N N 0 -0.207 1.28 -0.613
9 H102 H 2H10 N N N 0 -1.768 2.133 -0.679
10 H103 H 3H10 N N N 0 -1.01 1.784 0.893
11 H21 H 1H2 N N N 0 -1.789 -1.672 1.016
12 H22 H 2H2 N N N 0 -1.138 -0.25 1.866
13 H31 H 1H3 N N N 0 0.13 -1.498 -0.612
14 H32 H 2H3 N N N 0 0.643 -1.842 1.058
15 H61 H 1H6 N N N 0 4.14 1.041 -0.37
16 H62 H 2H6 N N N 0 2.691 2.03 -0.669
17 H63 H 3H6 N N N 0 3.204 1.685 1.0
18 H81 H 1H8 N N N 0 -2.377 -1.455 -1.354
19 H82 H 2H8 N N N 0 -2.347 0.155 -2.112
20 H83 H 3H8 N N N 0 -0.821 -0.664 -1.702
21 H91 H 1H9 N N N 0 -3.283 0.813 1.335
22 H92 H 2H9 N N N 0 -3.76 1.003 -0.369
23 H93 H 3H9 N N N 0 -3.79 -0.607 0.389
24 N1 N N1 N N N 1 -1.875 0.127 -0.065
25 O4 O O4 N N N 0 1.012 0.101 0.397
26 O7 O O7 N N N 0 2.76 -1.012 -0.37



ACH : 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 N1 C2 N C sing 1.47 N N
2 N1 C8 N C sing 1.47 N N
3 N1 C9 N C sing 1.47 N N
4 N1 C10 N C sing 1.47 N N
5 C2 C3 C C sing 1.53 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 O4 C O sing 1.45 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 O4 C5 O C sing 1.34 N N
12 C5 O7 C O doub 1.21 N N
13 C5 C6 C C sing 1.51 N N
14 C6 H61 C H sing 1.09 N N
15 C6 H62 C H sing 1.09 N N
16 C6 H63 C H sing 1.09 N N
17 C8 H81 C H sing 1.09 N N
18 C8 H82 C H sing 1.09 N N
19 C8 H83 C H sing 1.09 N N
20 C9 H91 C H sing 1.09 N N
21 C9 H92 C H sing 1.09 N N
22 C9 H93 C H sing 1.09 N N
23 C10 H101 C H sing 1.09 N N
24 C10 H102 C H sing 1.09 N N
25 C10 H103 C H sing 1.09 N N



ACH : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
ACH 2ace Open in New Window Bound ligand 1 1
ACH 2ha4 Open in New Window Bound ligand 4 1
ACH 2j0h Open in New Window Bound ligand 5 1
ACH 2rin Open in New Window Bound ligand 2 1
ACH 2xz5 Open in New Window Bound ligand 10 1
ACH 3q5s Open in New Window Bound ligand 1 1
ACH 3rqw Open in New Window Bound ligand 10 1
ACH 3wip Open in New Window Bound ligand 10 1