Chemical Components in the PDB

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AMR : Summary

Code

AMR

One-letter code

X

Molecule name

3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOXAMIDE

Synonyms

AMILORIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
OpenEye OEToolkits 1.5.0 3,5-diamino-N-carbamimidoyl-6-chloro-pyrazine-2-carboxamide

Formula

C6 H8 Cl N7 O

Formal charge

0

Molecular weight

229.627 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1nc(C(=O)NC(=[N@H])N)c(nc1N)N
SMILES CACTVS 3.341 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
SMILES OpenEye OEToolkits 1.5.0 c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N

IUPAC InChI

InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)

IUPAC InChI key

XSDQTOBWRPYKKA-UHFFFAOYSA-N
AMR

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned