Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

T1E : Summary

Code

T1E

One-letter code

X

Molecule name

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine

Formula

C16 H26 N4 O2

Formal charge

0

Molecular weight

306.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC
SMILES OpenEye OEToolkits 2.0.7 CNC(=NC)NC1CCN(CC1)c2cc(cc(c2)OC)OC
Canonical SMILES CACTVS 3.385 CNC(NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC
Canonical SMILES OpenEye OEToolkits 2.0.7 CN/C(=N/C)/NC1CCN(CC1)c2cc(cc(c2)OC)OC

IUPAC InChI

InChI=1S/C16H26N4O2/c1-17-16(18-2)19-12-5-7-20(8-6-12)13-9-14(21-3)11-15(10-13)22-4/h9-12H,5-8H2,1-4H3,(H2,17,18,19)

IUPAC InChI key

NEBYSUCGTBALOK-UHFFFAOYSA-N
T1E

wwPDB Information

Atom count

48 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-10

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned