Chemical Components in the PDB

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ASE : Summary

Code

ASE

One-letter code

X

Molecule name

N-ACETYL SEROTONIN

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
OpenEye OEToolkits 1.5.0 N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]ethanamide

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCc2c1cc(O)ccc1nc2)C
SMILES CACTVS 3.341 CC(=O)NCCc1c[nH]c2ccc(O)cc12
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCc1c[nH]c2c1cc(cc2)O
Canonical SMILES CACTVS 3.341 CC(=O)NCCc1c[nH]c2ccc(O)cc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCc1c[nH]c2c1cc(cc2)O

IUPAC InChI

InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

IUPAC InChI key

MVAWJSIDNICKHF-UHFFFAOYSA-N
ASE

wwPDB Information

Atom count

30 (16 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



ASE : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.6 -0.031 -2.893
2 C11 C C11 N N N 0 0.71 -1.11 1.054
3 C12 C C12 N N N 0 0.334 0.03 2.001
4 C14 C C14 N N N 0 -0.467 0.3 4.287
5 C15 C C15 N N N 0 -0.9 -0.269 5.612
6 C2 C C2 N Y N 0 -1.084 -0.401 -1.667
7 C3 C C3 N Y N 0 0.283 -0.263 -1.424
8 C4 C C4 N Y N 0 -0.763 0.48 -3.88
9 C5 C C5 N Y N 0 0.586 0.627 -3.649
10 C6 C C6 N Y N 0 1.125 0.261 -2.421
11 C7 C C7 N Y N 0 1.144 -0.539 -0.271
12 C8 C C8 N Y N 0 2.393 -0.194 -0.621
13 H111 H 1H11 N N N 0 1.528 -1.686 1.487
14 H112 H 2H11 N N N 0 -0.152 -1.759 0.906
15 H121 H 1H12 N N N 0 -0.483 0.606 1.569
16 H122 H 2H12 N N N 0 1.197 0.679 2.15
17 H151 H 1H15 N N N 0 -1.169 0.542 6.287
18 H152 H 2H15 N N N 0 -1.763 -0.919 5.464
19 H153 H 3H15 N N N 0 -0.083 -0.846 6.045
20 H2 H H2 N N N 0 -1.734 -0.799 -0.901
21 H4 H H4 N N N 0 -1.177 0.767 -4.836
22 H5 H H5 N N N 0 1.226 1.026 -4.422
23 H8 H H8 N N N 0 3.262 -0.281 0.014
24 HN3 H HN3 N N N 0 -0.092 -1.484 3.427
25 HN9 H HN9 N N N 0 3.19 0.598 -2.374
26 HO0 H HO0 N N N 0 -3.057 -1.053 -3.507
27 N13 N N13 N N N 0 -0.087 -0.523 3.29
28 N9 N N9 N Y N 0 2.402 0.286 -1.902
29 O10 O O10 N N N 0 -2.931 -0.169 -3.137
30 O16 O O16 N N N 0 -0.46 1.501 4.116



ASE : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C4 C C sing 1.39 N Y
3 C1 O10 C O sing 1.36 N N
4 C2 C3 C C sing 1.4 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C6 C C doub 1.41 N Y
7 C3 C7 C C sing 1.47 N Y
8 C4 C5 C C doub 1.38 N Y
9 C4 H4 C H sing 1.08 N N
10 C5 C6 C C sing 1.39 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 N9 C N sing 1.38 N Y
13 C7 C8 C C doub 1.34 N Y
14 C7 C11 C C sing 1.51 N N
15 C8 N9 C N sing 1.37 N Y
16 C8 H8 C H sing 1.08 N N
17 N9 HN9 N H sing 0.97 N N
18 O10 HO0 O H sing 0.97 N N
19 C11 C12 C C sing 1.53 N N
20 C11 H111 C H sing 1.09 N N
21 C11 H112 C H sing 1.09 N N
22 C12 N13 C N sing 1.46 N N
23 C12 H121 C H sing 1.09 N N
24 C12 H122 C H sing 1.09 N N
25 N13 C14 N C sing 1.35 N N
26 N13 HN3 N H sing 0.97 N N
27 C14 C15 C C sing 1.51 N N
28 C14 O16 C O doub 1.21 N N
29 C15 H151 C H sing 1.09 N N
30 C15 H152 C H sing 1.09 N N
31 C15 H153 C H sing 1.09 N N



ASE : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
ASE 1nas Open in New Window Bound ligand 1 1
ASE 4a6e Open in New Window Bound ligand 1 1
ASE 6tr6 Open in New Window Bound ligand 2 1