Chemical Components in the PDB

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32I : Summary

Code

32I

One-letter code

X

Molecule name

3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide

Formula

C18 H25 N9 O3

Formal charge

0

Molecular weight

415.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
SMILES OpenEye OEToolkits 2.0.6 COc1c(cnc(n1)OC)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Canonical SMILES CACTVS 3.385 COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2OC)OC)N3CCCCCC3)N

IUPAC InChI

InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)

IUPAC InChI key

GYTXWTOJZQGKDP-UHFFFAOYSA-N
32I

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-16

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned