Chemical Components in the PDB

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30I : Summary

Code

30I

One-letter code

X

Molecule name

3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide

Systematic names

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

Formula

C17 H23 N9 O2

Formal charge

0

Molecular weight

385.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ncc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
SMILES OpenEye OEToolkits 2.0.6 COc1ncc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Canonical SMILES CACTVS 3.385 COc1ncc(cn1)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(nc2)OC)N3CCCCCC3)N

IUPAC InChI

InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27)

IUPAC InChI key

WREBDSFOSWCPIS-UHFFFAOYSA-N
30I

wwPDB Information

Atom count

51 (28 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