Chemical Components in the PDB

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EII : Summary

Code

EII

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H30 N4 O4

Formal charge

0

Molecular weight

414.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc(C2CCCCC2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
SMILES CACTVS 3.385 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)C3CCCCC3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)C3CCCCC3
Canonical SMILES CACTVS 3.385 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)C3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)C3CCCCC3

IUPAC InChI

InChI=1S/C22H30N4O4/c23-21-20(19(25-22(24)26-21)16-8-2-1-3-9-16)30-14-6-13-29-17-10-5-4-7-15(17)11-12-18(27)28/h4-5,7,10,16H,1-3,6,8-9,11-14H2,(H,27,28)(H4,23,24,25,26)

IUPAC InChI key

LMSJEWOKYLUOAL-UHFFFAOYSA-N
EII

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

2023-07-18

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned