Chemical Components in the PDB

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I49 : Summary

Code

I49

One-letter code

X

Molecule name

1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine

Formula

C10 H13 Cl I N5

Formal charge

0

Molecular weight

365.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CCNC(=N)NC(=N)N)Cl)I
Canonical SMILES CACTVS 3.385 NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/N/C(=N\[H])/NCCc1ccc(c(c1)Cl)I

IUPAC InChI

InChI=1S/C10H13ClIN5/c11-7-5-6(1-2-8(7)12)3-4-16-10(15)17-9(13)14/h1-2,5H,3-4H2,(H6,13,14,15,16,17)

IUPAC InChI key

ZTSDUAUVRSWDNM-UHFFFAOYSA-N
I49

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-10

Last modified at

2023-02-03

Status

Released

Obsoleted

Not Assigned