Chemical Components in the PDB

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A1H0J : Summary

Code

A1H0J

One-letter code

X

Molecule name

(1~{R})-1-(4-iodophenyl)ethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R})-1-(4-iodophenyl)ethanamine

Formula

C8 H10 I N

Formal charge

0

Molecular weight

247.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N)c1ccc(I)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)I)N
Canonical SMILES CACTVS 3.385 C[C@@H](N)c1ccc(I)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ccc(cc1)I)N

IUPAC InChI

InChI=1S/C8H10IN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1

IUPAC InChI key

HLCLTOJXMUXWQW-ZCFIWIBFSA-N
A1H0J

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-12-15

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned