| Package ID: 1619 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:40 |
| Modified at | 2016-09-03 23:07:40 |
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 | ICC.itp | 2cedae78b5867e4ade31fd544de3a7f99a321c6e |
| Structure | ICC.pdb | 9f28591ad76d5244732b333d01339b8ceafc8223 |
Compound details |
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| Ligand code | ICC |
| Molecule identifier | 2F393B745B809135 |
| Displayed name | azepan-2-one |
| Canonical IUPAC name | azepan-2-one |
| Formula | C6H11NO |
| Molecular weight | 113.16 |
| Charge | 0 |
| Number of atoms | 19 |
| SMILES | O=C1NCCCCC1 |
| PubChem CID | 7768 |
| CAS RN | 105-60-2 |
| Other names | azepan-2-one • 2-azepanone • 34876-18-1 • 105-60-2 • 117955-36-9 • 168214-28-6 • 2953-03-9 • 32838-21-4 • 32838-23-6 • E-caprolactum • Perhydroazepin-2-one • c0432 • 2-ketohexamethyleneimine • hexannic acid • NSC 117393 • omega-caprolactum • CHEBI:28579 • InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8 • Stilon • W423501_ALDRICH • Kaprolaktam • e-Kaprolaktam [Czech] • C2204_ALDRICH • hexanoic acid-6-amino-,lactam • ZINC00394707 • HEXANOIC ACID,6-AMINO,LACTAM E-CAPROLACTAM • 21500_FLUKA • Aza-2-cycloheptanone • 2-Azepinone, hexahydro-, (Z)- • CM3900000 • cis-Hexahydro-2-azepinone • ST5308104 • NSC117393 • gamma-caprolactam • C06593 • epsilon-Caprolactam • NSC25536 • 1,6-Hexalactam • 2-Oxohexamethyleneimine • 5-21-06-00444 (Beilstein Handbook Reference) • 6-Aminocaproic acid lactam • 6-Aminohexanoic acid cyclic lactam • A1030 • AI3-14515 • BRN 0106934 • CCRIS 119 • Caprolactam dust and vapor • Caprolactam solution • Caprolattame [French] • Capron PK4 • EINECS 203-313-2 • Epsylon kaprolaktam [Polish] • Extrom 6N • HSDB 187 • Hexahydro-2H-azepin-2-one (9CI) • Hexanolactam • Hexanonisoxim [German] • Kapromine • .epsilon.-Caprolactam • .omega.-Caprolactam • 1,6-Hexolactam • 1-Aza-2-cycloheptanone • 2-Azacycloheptanone • 2-Ketohexamethylenimine • 2-Oxohexamethylenimine • 2-Perhydroazepinone • 2H-Azepin-2-one, hexahydro- • 2H-Azepin-7-one, hexahydro- • 6-Caprolactam • 6-Hexanelactam • Aminocaproic lactam • Caprolactam • Caprolactam monomer • Caprolattame • Cyclohexanone iso-oxime • Epsylon kaprolaktam • Hexahydro-2-azepinone • Hexahydro-2H-azepin-2-one • Hexamethylenimine, 2-oxo- • Hexanoic acid, 6-amino-, cyclic lactam • Hexanoic acid, 6-amino-, lactam • Hexanone isoxime • Hexanonisoxim • NCI-C50646 • NSC4977 • WLN: T7MVTJ • e-Kaprolaktam • 240591_ALDRICH • AIDS018627 • AIDS-018627 • 2H-azepin-7-one,hexahydro |
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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