Chemical Components in the PDB

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I0E : Summary

Code

I0E

One-letter code

X

Molecule name

(2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid

Systematic names

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

Formula

C19 H26 N4 O4

Formal charge

0

Molecular weight

374.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C)C(=O)O
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C)C(=O)O

IUPAC InChI

InChI=1S/C19H26N4O4/c1-3-14-16(17(20)23-19(21)22-14)27-10-6-9-26-15-8-5-4-7-13(15)11-12(2)18(24)25/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,24,25)(H4,20,21,22,23)/t12-/m0/s1

IUPAC InChI key

ZLMWHEULHKTIRM-LBPRGKRZSA-N
I0E

wwPDB Information

Atom count

53 (27 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