Chemical Components in the PDB

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94I : Summary

Code

94I

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H21 N9 O

Formal charge

0

Molecular weight

355.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
SMILES OpenEye OEToolkits 2.0.6 c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Canonical SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2cncnc2)N3CCCCCC3)N

IUPAC InChI

InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)

IUPAC InChI key

BIKUTIAECDVFLJ-UHFFFAOYSA-N
94I

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-16

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned