Chemical Components in the PDB

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IDW : Summary

Code

IDW

One-letter code

X

Molecule name

~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine

Formula

C20 H20 N8 O S

Formal charge

0

Molecular weight

420.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N2CCCC2c3cc(no3)c4c(nccn4)C)Nc5nccs5
Canonical SMILES CACTVS 3.385 Cc1cc(Nc2sccn2)nc(n1)N3CCC[C@H]3c4onc(c4)c5nccnc5C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N2CCC[C@H]2c3cc(no3)c4c(nccn4)C)Nc5nccs5

IUPAC InChI

InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1

IUPAC InChI key

FBNXQICSZNRHCD-HNNXBMFYSA-N
IDW

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-11

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned