Chemical Components in the PDB

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B78 : Summary

Code

B78

One-letter code

X

Molecule name

4-[(5-methoxy-2-methylphenoxy)methyl]pyridine

Systematic names

ProgramVersionName
ACDLabs 11.02 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
OpenEye OEToolkits 1.6.1 4-[(5-methoxy-2-methyl-phenoxy)methyl]pyridine

Formula

C14 H15 N O2

Formal charge

0

Molecular weight

229.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O(c1cc(OC)ccc1C)Cc2ccncc2
SMILES CACTVS 3.352 COc1ccc(C)c(OCc2ccncc2)c1
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1OCc2ccncc2)OC
Canonical SMILES CACTVS 3.352 COc1ccc(C)c(OCc2ccncc2)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1OCc2ccncc2)OC

IUPAC InChI

InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3

IUPAC InChI key

MBHBRRBLXCXQKV-UHFFFAOYSA-N
B78

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

2009-07-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned