Package name: (2R)-2-(phenylmethyl)butanedioic acid

Package ID: 984
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:14
Modified at 2016-09-03 23:06:14

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 23:06:14 | Modified at 2016-09-03 23:06:14 | [download zip]
Type Description Hash (SHA1)
Topology BZS-neutral.itp 14efc13a3bc698fbd5d64a9266b64edddab570b3
Structure BZS-neutral.pdb e029ad2b3388c19139816bb40bc908dfb0ef5362

Compound details
Ligand code BZS
Molecule identifier E5EE52AE5436FB4B
Displayed name (2R)-2-(phenylmethyl)butanedioic acid
Canonical IUPAC name (2R)-2-(phenylmethyl)butanedioic acid
Formula C11H12O4
Molecular weight 208.21
Charge 0
Number of atoms 27
SMILES OC(=O)C[C@H](C(=O)O)CC1=CC=CC=C1
PubChem CID 444797
CAS RN 21307-97-1
Other names (2R)-2-(phenylmethyl)butanedioic acid • (2R)-2-(benzyl)succinic acid • BB_NC-0427 • (R)-2-Benzylsuccinate • Benzylsuccinate • C09816 • (2R)-2-benzylbutanedioic acid • (2R)-2-benzylsuccinic acid • (R)-2-benzylsuccinic acid • CHEBI:41241

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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