Chemical Components in the PDB

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ML1 : Summary

Code

ML1

One-letter code

X

Molecule name

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Synonyms

Melatonin

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
OpenEye OEToolkits 1.7.6 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide

Formula

C13 H16 N2 O2

Formal charge

0

Molecular weight

232.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCc2c1cc(OC)ccc1nc2)C
SMILES CACTVS 3.370 COc1ccc2[nH]cc(CCNC(C)=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
Canonical SMILES CACTVS 3.370 COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC

IUPAC InChI

InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

IUPAC InChI key

DRLFMBDRBRZALE-UHFFFAOYSA-N
ML1

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned