Chemical Components in the PDB

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VE1 : Summary

Code

VE1

One-letter code

X

Molecule name

4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine

Formula

C15 H13 Cl F N5

Formal charge

0

Molecular weight

317.749 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccc(c3)F
Canonical SMILES CACTVS 3.385 Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccc(c3)F

IUPAC InChI

InChI=1S/C15H13ClFN5/c1-22-8-10(5-9-3-2-4-11(17)6-9)14(21-22)12-7-13(16)20-15(18)19-12/h2-4,6-8H,5H2,1H3,(H2,18,19,20)

IUPAC InChI key

NVFOMYRKSZVYGO-UHFFFAOYSA-N
VE1

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-03

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned