Package name: (2S)-2-azaniumyl-3-(4-hydroxy-3-iodophenyl)propanoate

Package ID: 1675
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:48
Modified at 2016-09-03 23:07:48


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:48 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology IYR-ion-1.itp 17f819a38b814b2cd7c45f2305131b768a75db18
Structure IYR-ion-1.pdb 40ba5d484c852a265512e9747463fe3150feb87e

Compound details

Ligand code IYR
Molecule identifier D21F4350F2FA1D5B
Displayed name (2S)-2-azaniumyl-3-(4-hydroxy-3-iodophenyl)propanoate
Canonical IUPAC name (2S)-2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoic acid
Formula C9H10INO3
Molecular weight 307.09
Charge 0
Number of atoms 24
SMILES [C@@H]([NH3+])(C(=O)[O-])CC1=CC=C(O)C(=C1)I
PubChem CID 439744
CAS RN 70-78-0
Other names (2S)-2-azaniumyl-3-(4-hydroxy-3-iodophenyl)propanoate • (2S)-2-azaniumyl-3-(4-hydroxy-3-iodo-phenyl)propanoate • (2S)-2-ammonio-3-(4-hydroxy-3-iodophenyl)propanoate • (2S)-2-ammonio-3-(4-hydroxy-3-iodo-phenyl)propionate • ZINC00001575


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (