Chemical Components in the PDB

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GI7 : Summary

Code

GI7

One-letter code

X

Molecule name

1-[4-(4-ethanoylpiperazin-1-yl)phenyl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[4-(4-ethanoylpiperazin-1-yl)phenyl]guanidine

Formula

C13 H19 N5 O

Formal charge

0

Molecular weight

261.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(NC(N)=N)cc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)c2ccc(cc2)NC(=N)N
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(NC(N)=N)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\Nc1ccc(cc1)N2CCN(CC2)C(=O)C

IUPAC InChI

InChI=1S/C13H19N5O/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15/h2-5H,6-9H2,1H3,(H4,14,15,16)

IUPAC InChI key

MSILSEAASITEGZ-UHFFFAOYSA-N
GI7

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned