Chemical Components in the PDB

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4TS : Summary

Code

4TS

One-letter code

X

Molecule name

5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

Formula

C21 H23 Cl N4 O2

Formal charge

0

Molecular weight

398.886 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)

IUPAC InChI key

CRGQDUYGPMHVEY-UHFFFAOYSA-N
4TS

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-05

Last modified at

2022-06-24

Status

Released

Obsoleted

Not Assigned