Chemical Components in the PDB

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GHU : Summary

Code

GHU

One-letter code

X

Molecule name

ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate
OpenEye OEToolkits 2.0.7 ethyl 3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoate

Formula

C20 H28 N4 O4

Formal charge

0

Molecular weight

388.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)OCC
Canonical SMILES CACTVS 3.385 CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)OCC

IUPAC InChI

InChI=1S/C20H28N4O4/c1-3-15-18(19(21)24-20(22)23-15)28-13-7-12-27-16-9-6-5-8-14(16)10-11-17(25)26-4-2/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H4,21,22,23,24)

IUPAC InChI key

QGVUSMGBEBYBHO-UHFFFAOYSA-N
GHU

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-21

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned