Package name: (2R,4S,5R,6R,7S,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid

Package ID: 1549
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:30
Modified at 2016-09-03 23:07:30

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 23:07:30 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HMN-neutral.itp 831d29d05b34091c3da7cb174e78dfe9b89f6740
Structure HMN-neutral.pdb fad7f801cdf5274da2dd2d0f65b04d5bae5dbdfd

Compound details
Ligand code HMN
Molecule identifier 7D4BD74243EBD693
Displayed name (2R,4S,5R,6R,7S,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
Canonical IUPAC name (2R,4S,5R,6R,7S,8R)-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic acid
Formula C11H21NO9
Molecular weight 311.29
Charge 0
Number of atoms 42
SMILES C(=O)(N[C@H]([C@@H](O)C[C@H](C(=O)O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C
PubChem CID 445522
CAS RN —
Other names (2R,4S,5R,6R,7S,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid • (2R,4S,5R,6R,7S,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxy-nonanoic acid • (2R,4S,5R,6R,7S,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxy-pelargonic acid • 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC ACID • HMN

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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