Chemical Components in the PDB

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09I : Summary

Code

09I

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H22 F N7 O2

Formal charge

0

Molecular weight

411.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N4CCCCCC4)c(c1)F
Canonical SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3c(o2)cccc3F)N4CCCCCC4)N

IUPAC InChI

InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29)

IUPAC InChI key

ITMHCPYYAUUUAC-UHFFFAOYSA-N
09I

wwPDB Information

Atom count

52 (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