Chemical Components in the PDB

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L1R : Summary

Code

L1R

One-letter code

X

Molecule name

4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2-aminoethoxy)-3,5-dichloro-N-[3-(1-methylethoxy)phenyl]benzamide
OpenEye OEToolkits 1.5.0 4-(2-aminoethoxy)-3,5-dichloro-N-(3-propan-2-yloxyphenyl)benzamide

Formula

C18 H20 Cl2 N2 O3

Formal charge

0

Molecular weight

383.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(cc(Cl)c1OCCN)C(=O)Nc2cccc(OC(C)C)c2
SMILES CACTVS 3.341 CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1
SMILES OpenEye OEToolkits 1.5.0 CC(C)Oc1cccc(c1)NC(=O)c2cc(c(c(c2)Cl)OCCN)Cl
Canonical SMILES CACTVS 3.341 CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)Oc1cccc(c1)NC(=O)c2cc(c(c(c2)Cl)OCCN)Cl

IUPAC InChI

InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)

IUPAC InChI key

AYKUIRSGEMLIFT-UHFFFAOYSA-N
L1R

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned