Chemical Components in the PDB

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2DL : Summary

Code

2DL

One-letter code

X

Molecule name

2-METHYL-4-DIETHYLAMIDE-PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N-diethyl-4-hydroxy-3-methoxybenzamide
OpenEye OEToolkits 1.6.1 N,N-diethyl-4-hydroxy-3-methoxy-benzamide

Formula

C12 H17 N O3

Formal charge

0

Molecular weight

223.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(OC)c(O)cc1)N(CC)CC
SMILES CACTVS 3.352 CCN(CC)C(=O)c1ccc(O)c(OC)c1
SMILES OpenEye OEToolkits 1.6.1 CCN(CC)C(=O)c1ccc(c(c1)OC)O
Canonical SMILES CACTVS 3.352 CCN(CC)C(=O)c1ccc(O)c(OC)c1
Canonical SMILES OpenEye OEToolkits 1.6.1 CCN(CC)C(=O)c1ccc(c(c1)OC)O

IUPAC InChI

InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3

IUPAC InChI key

BQJODPIMMWWMFC-UHFFFAOYSA-N
2DL

wwPDB Information

Atom count

33 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned