Chemical Components in the PDB

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5YU : Summary

Code

5YU

One-letter code

X

Molecule name

N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-~{tert}-butyl-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]thiophene-3-sulfonamide

Formula

C21 H20 F N5 O2 S3

Formal charge

0

Molecular weight

489.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3ccsc3)c2F)c(s1)c1ccnc(N)n1
SMILES CACTVS 3.385 CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4
Canonical SMILES CACTVS 3.385 CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4

IUPAC InChI

InChI=1S/C21H20FN5O2S3/c1-21(2,3)19-26-17(18(31-19)15-7-9-24-20(23)25-15)13-5-4-6-14(16(13)22)27-32(28,29)12-8-10-30-11-12/h4-11,27H,1-3H3,(H2,23,24,25)

IUPAC InChI key

CWSNFEIQSVSXSJ-UHFFFAOYSA-N
5YU

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-27

Last modified at

2021-08-20

Status

Released

Obsoleted

Not Assigned