Package name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Package ID: 2868
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:45
Modified at 2016-09-03 23:10:45

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 23:10:45 | Modified at 2016-09-03 23:10:45 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_074.itp ff1bc4c29c714c2c76cf76275dff36b97c76f239
Structure SAMPL5_074.pdb 03e642908d0ebf4626e2c29f64f879ae38f5d33c

Compound details
Ligand code ADN
Molecule identifier 23B71131D57717DA
Displayed name (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical IUPAC name (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Formula C10H13N5O4
Molecular weight 267.24
Charge 0
Number of atoms 32
SMILES C2=NC(=C1N=C[N](C1=N2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N
PubChem CID 60961
CAS RN 30143-02-3
Other names (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol • (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol • (2R,3R,4S,5R)-2-(6-amino-9-purinyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol • (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol • 30143-02-3 • 46946-45-6 • 46969-16-8 • Polyriboadenosine • 4-Aminopyrazolo[3,4-d]pyrimidine ribonucleoside • 6-Amino-9-.beta.-ribofuranosyl-9H-purine • AIDS-001224 • Ade-Rib • CHEBI:16335 • AIDS001224 • nchembio706-5 • MLS000069638 • SMR000058216 • ADO • ST009496 • 6-Amino-9-beta-D-ribofuranosyl-9H-purine • 6-Amino-9beta-D-ribofuranosyl-9H-purine • 9-beta-D-Ribofuranosidoadenine • 9-beta-D-Ribofuranosyl-9H-purin-6-amine • 9-beta-D-Ribofuranosyladenine • 9H-Purin-6-amine, 9beta-D-ribofuranosyl- • 9beta-D-Ribofuranosyladenine • AI3-52413 • Adenocard • Adenoscan • Adenosin [German] • Adenosine [USAN:BAN] • CCRIS 2557 • Caswell No. 010B • EINECS 200-389-9 • NSC 627048 • NSC 7652 • SR 96225 • beta-Adenosine • beta-D-Adenosine • beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy- • beta-D-Ribofuranoside, adenine-9 • Polyadenosine • A9251_SIGMA • C00212 • Bio1_001415 • Adenocard (TN) • Adenosine (JAN/USP) • A4036_SIGMA • Spectrum2_001257 • SPECTRUM1500107 • Adenoscan (TN) • SPBio_001194 • Spectrum3_000288 • Adenosine, homopolymer • BSPBio_001796 • NCGC00023673-05 • Bio1_000437 • D00045 • ADN • Bio1_000926 • ZINC02169830 • nchembio.2007.56-comp13 • KBio3_001296 • SDCCGMLS-0003108.P003

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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