Chemical Components in the PDB

pdbe.org/chem
spacer

1Q5 : Summary

Code

1Q5

One-letter code

X

Molecule name

3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
OpenEye OEToolkits 1.7.6 3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine

Formula

C21 H30 N2 O

Formal charge

0

Molecular weight

326.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C
SMILES CACTVS 3.370 CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C
Canonical SMILES CACTVS 3.370 CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C

IUPAC InChI

InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)

IUPAC InChI key

VIZBSVDBNLAVAW-UHFFFAOYSA-N
1Q5

wwPDB Information

Atom count

54 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-24

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned