Package name: (1R,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene

Package ID: 2484
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:43
Modified at 2016-09-03 23:09:43

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 23:09:43 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TMH.itp 469d0b9c77d2e258fca54bb9592e89f808c01f29
Structure TMH.pdb 811d7edde85c75a16e15cc86b41374874ddd9727

Compound details
Ligand code TMH
Molecule identifier 80F2BAE7A504055E
Displayed name (1R,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene
Canonical IUPAC name (1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene
Formula C10H16
Molecular weight 136.24
Charge 0
Number of atoms 26
SMILES C1(=CC[C@@H]2C[C@H]1C2(C)C)C
PubChem CID 82227
CAS RN —
Other names (1R,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-ene • 7785-70-8 • (1R)-()-alpha-Pinene • W290238_ALDRICH • (+)-alpha-Pinene • (1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene • C06306 • LMPR01020043 • ()-alpha-Pinene • (1R,5R)-2-Pinene • 268070_ALDRICH • 1R-(+)-a-pinene • 147524_ALDRICH • 80605_FLUKA • (+)-Pin-2(3)-ene • Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1R,5R)- • Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1theta)- • EINECS 232-087-8 • (1R,5R)-pin-2-ene • CHEBI:28261 • alpha-Pinene(dextro) • (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE • TMH • P45680_ALDRICH

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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