Chemical Components in the PDB

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L7R : Summary

Code

L7R

One-letter code

X

Molecule name

3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide
OpenEye OEToolkits 2.0.7 3-[2-azanyl-5-(4-fluorophenyl)pyrimidin-4-yl]-~{N},~{N}-dimethyl-azetidine-1-sulfonamide

Formula

C15 H18 F N5 O2 S

Formal charge

0

Molecular weight

351.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C)C)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.7 CN(C)S(=O)(=O)N1CC(C1)c2c(cnc(n2)N)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)S(=O)(=O)N1CC(C1)c2c(cnc(n2)N)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C15H18FN5O2S/c1-20(2)24(22,23)21-8-11(9-21)14-13(7-18-15(17)19-14)10-3-5-12(16)6-4-10/h3-7,11H,8-9H2,1-2H3,(H2,17,18,19)

IUPAC InChI key

XRIFZYNLQSZNGC-UHFFFAOYSA-N
L7R

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-28

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned