Package name: 2-(bis(2-hydroxyethyl)amino)acetic acid

Package ID: 885
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:01
Modified at 2016-09-03 23:06:01

Abstract

The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view

References

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

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:01 | Modified at 2016-09-03 23:06:01 | [download zip]
Type Description Hash (SHA1)
Topology BCN-neutral.itp f2eaa7bed9a4666fa83943356f6d173b6d4f9c5a
Structure BCN-neutral.pdb d96e0309c8bd3020ac52a085be570ac477bfe737

Compound details

Ligand code BCN
Molecule identifier 9BAB261F9ADB3538
Displayed name 2-(bis(2-hydroxyethyl)amino)acetic acid
Canonical IUPAC name 2-[bis(2-hydroxyethyl)amino]ethanoic acid
Formula C6H13NO4
Molecular weight 163.17
Charge 0
Number of atoms 24
SMILES C(N(CCO)CC(=O)O)CO
PubChem CID 8761
CAS RN 150-25-4
Other names 2-(bis(2-hydroxyethyl)amino)acetic acid • 2-(bis(2-hydroxyethyl)amino)ethanoic acid • NSC7512 • CHEBI:40957 • N,N-Bis(beta-hydroxyethyl)glycine • NSC 7342 • ST5308630 • 4-04-00-02390 (Beilstein Handbook Reference) • BRN 1769362 • EINECS 205-755-1 • Bicene • Bicine • Bis(2-Hydroxyethyl)glycine • DHEG • Diethanol glycine • Diethylolglycine • Dihydroxyethylglycine • Fe-3-Specific • Glycine, N,N-bis(2-hydroxyethyl)- • Glycine, N,N-dihydroxyethyl- • N,N-(2-Hydroxyethyl)glycine • N,N-Bis(.beta.-hydroxyethyl)glycine • N,N-Bis(2-hydroxyethyl)aminoacetic acid • N,N-Bis(2-hydroxyethyl)glycine • N,N-Bis(hydroxyethyl)glycine • N,N-Di(2-hydroxyethyl)glycine • N,N-Dihydroxyethyl glycine • N,N-Dihydroxyethylglycine • NSC7342 • WLN: QV1N2Q2Q • B8660_SIGMA • BCN • 14871_FLUKA • 83263_FLUKA • BICINE buffer Solution • B3876_SIGMA • N,N-(2-Dihydroxyethyl)glycine • AIDS-018659 • AIDS018659

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)