Chemical Components in the PDB

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MLG : Summary

Code

MLG

One-letter code

X

Molecule name

N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE

Synonyms

N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[3-(2,4-dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine
OpenEye OEToolkits 1.5.0 N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-prop-2-yn-1-amine

Formula

C13 H15 Cl2 N O

Formal charge

0

Molecular weight

272.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(Cl)ccc1OCCCN(CC#C)C
SMILES CACTVS 3.341 CN(CCCOc1ccc(Cl)cc1Cl)CC#C
SMILES OpenEye OEToolkits 1.5.0 CN(CCCOc1ccc(cc1Cl)Cl)CC#C
Canonical SMILES CACTVS 3.341 CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C

IUPAC InChI

InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

IUPAC InChI key

BTFHLQRNAMSNLC-UHFFFAOYSA-N
MLG

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned