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