Chemical Components in the PDB

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GQO : Summary

Code

GQO

One-letter code

X

Molecule name

2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide
OpenEye OEToolkits 2.0.7 2-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-~{N},~{N}-dimethyl-ethanesulfonamide

Formula

C19 H29 N5 O4 S

Formal charge

0

Molecular weight

423.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCS(=O)(=O)N(C)C
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCS(=O)(=O)N(C)C
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCS(=O)(=O)N(C)C

IUPAC InChI

InChI=1S/C19H29N5O4S/c1-4-15-17(18(20)23-19(21)22-15)28-12-7-11-27-16-9-6-5-8-14(16)10-13-29(25,26)24(2)3/h5-6,8-9H,4,7,10-13H2,1-3H3,(H4,20,21,22,23)

IUPAC InChI key

DTPFTDSQSPUKBC-UHFFFAOYSA-N
GQO

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-03

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned