Package name: (1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol

Package ID: 2775
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:30
Modified at 2016-09-03 23:10:30

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:30 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_013_1.itp b8165397a867f2fb1b62e8b9ad3f9d9f456c4af1
Topology SAMPL4_013_1.top a3e42d7cfd3a2c3fbf9f466131554428de3c54ad
Structure SAMPL4_013_1.pdb b2a634bae75200306587d463972a664cff519d7a

Compound details
Ligand code UNL
Molecule identifier 9AFD397187F411BA
Displayed name (1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
Canonical IUPAC name (1S,5R)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-ol
Formula C10H16O
Molecular weight 152.24
Charge 0
Number of atoms 27
SMILES [C@@H]1(O)C(=CC[C@@H](C(=C)C)C1)C
PubChem CID 94221
CAS RN —
Other names (1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol • (1S,5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-ol • (1S,5R)-5-isopropenyl-2-methyl-1-cyclohex-2-enol • (1S,5R)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-ol • 2102-58-1 • ZINC00967810 • (1S-trans)-2-Methyl-5-(1-methylvinyl)cyclohex-2-en-1-ol • LMPR01020021 • (-)-trans-Carveol • C00964 • (1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol • CHEBI:15389 • EINECS 218-268-4 • 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, (1S,5R)-

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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