Chemical Components in the PDB

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EJR : Summary

Code

EJR

One-letter code

X

Molecule name

N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Formula

C20 H17 F N6 O

Formal charge

0

Molecular weight

376.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
Canonical SMILES CACTVS 3.385 Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F

IUPAC InChI

InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)

IUPAC InChI key

XLIBABIFOBYHSV-UHFFFAOYSA-N
EJR

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-08

Last modified at

2021-05-07

Status

Released

Obsoleted

Not Assigned