Chemical Components in the PDB

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H0I : Summary

Code

H0I

One-letter code

X

Molecule name

4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic acid

Systematic names

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

Formula

C20 H28 N4 O4

Formal charge

0

Molecular weight

388.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCCOc1cc(CCCC(=O)O)ccc1
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCC(=O)O
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCC(=O)O

IUPAC InChI

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

IUPAC InChI key

KNOJEXXGRAUIJA-UHFFFAOYSA-N
H0I

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

2022-01-03

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned