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XK8 : Summary

Code

XK8

One-letter code

X

Molecule name

3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

Systematic names

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

Formula

C20 H28 N4 O5

Formal charge

0

Molecular weight

404.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
SMILES CACTVS 3.385 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO
Canonical SMILES CACTVS 3.385 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO

IUPAC InChI

InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)

IUPAC InChI key

KIVXGXPLHYMNPB-UHFFFAOYSA-N
XK8

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-23

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned