Chemical Components in the PDB

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QHY : Summary

Code

QHY

One-letter code

X

Molecule name

1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

Formula

C21 H28 N6 O3

Formal charge

0

Molecular weight

412.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1)N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O)OCC
SMILES CACTVS 3.385 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O
Canonical SMILES CACTVS 3.385 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O

IUPAC InChI

InChI=1S/C21H28N6O3/c1-2-30-18-6-4-3-5-17(18)25-11-13-27(14-12-25)21-23-15-22-20(24-21)26-9-7-16(8-10-26)19(28)29/h3-6,15-16H,2,7-14H2,1H3,(H,28,29)

IUPAC InChI key

MFDIQEKYAZCUMU-UHFFFAOYSA-N
QHY

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-04

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned