| Package ID: 432 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:01 |
| Modified at | 2016-09-03 23:05:01 |
Abstract | |
| The topology was generated using MOL2FF. | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | 1PC-neutral.itp | 9f633569c0a6b56830e6b6f3d024c9f8ae6a56be |
| Structure | 1PC-neutral.pdb | 02165dd7eb032fb1eeb4314c299ef441761221b5 |
Compound details |
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| Ligand code | 1PC |
| Molecule identifier | 3A885FC1569552A1 |
| Displayed name | 1-(1-Phenylcyclohexyl)piperidine |
| Canonical IUPAC name | 1-(1-phenylcyclohexyl)piperidine |
| Formula | C17H25N |
| Molecular weight | 243.39 |
| Charge | 0 |
| Number of atoms | 43 |
| SMILES | C1N(CCCC1)C3(C2=CC=CC=C2)CCCCC3 |
| PubChem CID | 6468 |
| CAS RN | 77-10-1 |
| Other names | 1-(1-Phenylcyclohexyl)piperidine • 77-10-1 • Fenciclidina [INN-Spanish] • Good • Goon • Gorilla biscuits • Green tea leaves • HSDB 6472 • Hog Dust • Horse tracks • Horse tranquilizer • KJ • KW • Kay Jay • Killer weed • LBJ • Magic mist • Mint dew • Mint weed • Mist • Monkey dust • Monkey tranquilizer • PCP (anesthetic) • Peace • Peace weed • Phencyclidinum [INN-Latin] • Piperidine, 1-(1-phenylcyclohexyl)- • Pits • Rocket fuel • Scuffle • Selma • Sheets • Sherman • Snorts • Stardust • Super Kool • Supergrass • Superjoint • Superweed • Surfer • Tranks • Whack • Whacky weed • Wobble weed • Zombie dust • 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE • 1PC • C07575 • Phencyclidine • PDSP2_001658 • PDSP1_001675 • Oprea1_593450 • 5-20-02-00078 (Beilstein Handbook Reference) • Angel hair • Angel mist • Animal tranquilizer • Aurora borealis • BRN 1287039 • Busy bee • CJs • Cadillac • Cl-395 • Crystal • Crystal joints • Cycline • Cyclones • Dust • Embalming fluid |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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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