Chemical Components in the PDB

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27I : Summary

Code

27I

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H23 N9 O

Formal charge

0

Molecular weight

357.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Canonical SMILES CACTVS 3.385 Cn1cc(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)c2cnn(c2)C)N3CCCCCC3)N

IUPAC InChI

InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)

IUPAC InChI key

RFNSXHZAURHCJF-UHFFFAOYSA-N
27I

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-15

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned