Package name: 2-[4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Package ID: 1251
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:50
Modified at 2016-09-03 23:06:50

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 23:06:50 | Modified at 2016-09-03 23:06:50 | [download zip]
Type Description Hash (SHA1)
Topology DO3-neutral.itp a2e6ac83ebadfeeec57d2d7c1647e70a567758a9
Structure DO3-neutral.pdb 7447d1d3cb19143e14897bda9cfb0bbe7bd89cd8

Compound details
Ligand code DO3
Molecule identifier 7FEAFF5DD0FC0BDE
Displayed name 2-[4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Canonical IUPAC name 2-[4,7-bis(2-hydroxy-2-oxoethyl)-10-[(2R)-2-oxidanylpropyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid
Formula C17H32N4O7
Molecular weight 404.46
Charge 0
Number of atoms 60
SMILES C(N1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)[C@H](O)C
PubChem CID 5288096
CAS RN —
Other names 2-[4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid • 2-[4,7-bis(carboxymethyl)-10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid • 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID • DO3

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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