Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

WFA : Summary

Code

WFA

One-letter code

X

Molecule name

1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[2-({3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propyl}amino)phenyl]piperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropylamino]phenyl]piperidine-4-carboxylic acid

Formula

C21 H30 N6 O3

Formal charge

0

Molecular weight

414.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccccc1N2CCC(C(O)=O)CC2)NCCCOc3c(CC)nc(nc3N)N
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3CCC(CC3)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3)C(=O)O
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCNc2ccccc2N3CCC(CC3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCNc2ccccc2N3CCC(CC3)C(=O)O

IUPAC InChI

InChI=1S/C21H30N6O3/c1-2-15-18(19(22)26-21(23)25-15)30-13-5-10-24-16-6-3-4-7-17(16)27-11-8-14(9-12-27)20(28)29/h3-4,6-7,14,24H,2,5,8-13H2,1H3,(H,28,29)(H4,22,23,25,26)

IUPAC InChI key

BQWZFCKKSJTQAP-UHFFFAOYSA-N
WFA

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-26

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned