Chemical Components in the PDB

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G1E : Summary

Code

G1E

One-letter code

X

Molecule name

(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

Formula

C15 H18 N6 O2 S

Formal charge

0

Molecular weight

346.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N
Canonical SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cncc(N)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cnc3)N

IUPAC InChI

InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m1/s1

IUPAC InChI key

CTUFUQNJXFRTNL-LLVKDONJSA-N
G1E

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-21

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned