Chemical Components in the PDB

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5WE : Summary

Code

5WE

One-letter code

X

Molecule name

4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide

Formula

C26 H30 N8 O2 S

Formal charge

0

Molecular weight

518.634 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCCC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
SMILES OpenEye OEToolkits 2.0.4 CN(C)CCCC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5
Canonical SMILES CACTVS 3.385 CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5

IUPAC InChI

InChI=1S/C26H30N8O2S/c1-32(2)13-4-6-20(35)33-14-3-5-19(33)24-30-21(22-23(27)28-11-15-34(22)24)17-7-9-18(10-8-17)25(36)31-26-29-12-16-37-26/h7-12,15-16,19H,3-6,13-14H2,1-2H3,(H2,27,28)(H,29,31,36)/t19-/m0/s1

IUPAC InChI key

HUXVNVAKNWKLJM-IBGZPJMESA-N
5WE

wwPDB Information

Atom count

67 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-15

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned