Chemical Components in the PDB

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FB8 : Summary

Code

FB8

One-letter code

X

Molecule name

4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine

Formula

C18 H21 N5 O2 S

Formal charge

0

Molecular weight

371.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2
SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)C

IUPAC InChI

InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)

IUPAC InChI key

WJRRGYBTGDJBFX-UHFFFAOYSA-N
FB8

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-19

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned