Chemical Components in the PDB

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HWI : Summary

Code

HWI

One-letter code

X

Molecule name

1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]-4-methyl-phenyl]azetidine-3-carboxylic acid

Formula

C20 H27 N5 O4

Formal charge

0

Molecular weight

401.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C1)C(=O)O
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C

IUPAC InChI

InChI=1S/C20H27N5O4/c1-3-14-17(18(21)24-20(22)23-14)29-8-4-7-28-16-9-12(2)5-6-15(16)25-10-13(11-25)19(26)27/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,26,27)(H4,21,22,23,24)

IUPAC InChI key

QAGOTVUCIFWFPR-UHFFFAOYSA-N
HWI

wwPDB Information

Atom count

56 (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