Chemical Components in the PDB

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VDT : Summary

Code

VDT

One-letter code

X

Molecule name

5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine

Formula

C16 H16 N4 O

Formal charge

0

Molecular weight

280.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3
SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1c2c(c(nc(n2)N)N)C#CC3CC3
Canonical SMILES CACTVS 3.385 COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1c2c(c(nc(n2)N)N)C#CC3CC3

IUPAC InChI

InChI=1S/C16H16N4O/c1-21-13-5-3-2-4-11(13)14-12(9-8-10-6-7-10)15(17)20-16(18)19-14/h2-5,10H,6-7H2,1H3,(H4,17,18,19,20)

IUPAC InChI key

ZJTKSYLILOEUOG-UHFFFAOYSA-N
VDT

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-01

Last modified at

2024-03-01

Status

Released

Obsoleted

Not Assigned