Chemical Components in the PDB

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TSW : Summary

Code

TSW

One-letter code

X

Molecule name

2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide

Formula

C19 H16 N6 O2 S2

Formal charge

0

Molecular weight

424.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(CSC1=Nc2nccnc2C(=O)N1CCc3ccccc3)Nc4sccn4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nccs4
Canonical SMILES CACTVS 3.385 O=C(CSC1=Nc2nccnc2C(=O)N1CCc3ccccc3)Nc4sccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nccs4

IUPAC InChI

InChI=1S/C19H16N6O2S2/c26-14(23-18-22-9-11-28-18)12-29-19-24-16-15(20-7-8-21-16)17(27)25(19)10-6-13-4-2-1-3-5-13/h1-5,7-9,11H,6,10,12H2,(H,22,23,26)

IUPAC InChI key

ANHMCIKPOJARRV-UHFFFAOYSA-N
TSW

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-13

Last modified at

2022-08-26

Status

Released

Obsoleted

Not Assigned