Chemical Components in the PDB

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EKF : Summary

Code

EKF

One-letter code

X

Molecule name

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Systematic names

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

Formula

C23 H24 N6 O

Formal charge

0

Molecular weight

400.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
SMILES OpenEye OEToolkits 2.0.7 CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5
Canonical SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5

IUPAC InChI

InChI=1S/C23H24N6O/c1-28(2)14-16-6-8-17(9-7-16)20-13-25-23(29-15-26-27-22(20)29)24-12-18-4-3-5-21-19(18)10-11-30-21/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)

IUPAC InChI key

KCSVXFVJXLVYFS-UHFFFAOYSA-N
EKF

wwPDB Information

Atom count

54 (30 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

2022-04-08

Status

Released

Obsoleted

Not Assigned