| Package ID: 773 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:47 |
| Modified at | 2016-09-03 23:05:47 |
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 | AHA-neutral.itp | d87f5b5a6376cc82df319a8130027696835fb333 |
| Structure | AHA-neutral.pdb | c5722ef20524629dd5933650f876397e3fcba763 |
Compound details |
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| Ligand code | ACA |
| Molecule identifier | 017F65C418085161 |
| Displayed name | 6-aminohexanoic acid |
| Canonical IUPAC name | 6-azanylhexanoic acid |
| Formula | C6H13NO2 |
| Molecular weight | 131.17 |
| Charge | 0 |
| Number of atoms | 22 |
| SMILES | NCCCCCC(=O)O |
| PubChem CID | 564 |
| CAS RN | 60-32-2 |
| Other names | 6-aminohexanoic acid • 1319-82-0 • 87867-96-7 • 93208-38-9 • 60-32-2 • BSPBio_000960 • Spectrum4_000143 • 6-amino-hexanoic acid • LMFA01100035 • SPBio_003109 • KBioGR_000586 • Acide aminocaproique [INN-French] • Acido aminocaproico [INN-Spanish] • Acidum aminocaproicum [INN-Latin] • Aminohexanoic acid • Hexanoic acid, amino- • AIDS-018631 • SBB015068 • ACA • KBio1_000551 • Spectrum2_000131 • NSC212532 • Lopac-A-7824 • NCGC00015092-01 • .epsilon. S • .epsilon.-Aminocaproic acid • .epsilon.-Aminohexanoic acid • .epsilon.-Leucine • .epsilon.-Norleucine • .omega.-Aminocaproic acid • .omega.-Aminohexanoic acid • 177 J.D • 177 J.D. • Amikar • CL 10304 • CY 116 • CY-116 • CY116 • Capranol • Caprocid • EACA • EACS • Epsamon • Epsicapron • Epsikapron • Epsilcapramin • Epsilon S • Hemocaprol • Hemopar • Hepin • Ipsilon • NSC26154 • Respramin • WLN: Z5VQ • BPBio1_001056 • HEXANOIC ACID,6-AMINO • InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9 • SPBio_000202 • NINDS_000551 • A2504_SIGMA • Prestwick1_000960 • 6-amino-n-hexanoic acid • 6-aminocaproic acid • CPD-884 • acepramin • acepramine • afibrin • amicar • aminocaproic acid • aminokapron • atsemin • caplamin • capracid • capralense • capramol • caprolisin • epsilcapramine • epsilon-aminocaproate • epsilon-aminocaproic acid • hexanoic acid, 6-amino- • CHEBI:16586 • SPECTRUM1500114 • C02378 • nchembio.2007.30-comp14 • Amicar (TN) • NCGC00093587-02 • Prestwick0_000960 • NCGC00093587-03 • 4-04-00-02695 (Beilstein Handbook Reference) • AI3-14512 • Acide aminocaproique [French] • Acido aminocaproico [DCIT,Spanish] • Acidum aminocaproicum [Latin] • Aminocaproic acid [USAN:BAN:INN] • BRN 0906872 • CCRIS 7706 • EINECS 200-469-3 • Eaca kabi • Epsilon-Aminocapronsaeure • Epsilon-aminocapronzuur • HSDB 3005 • JD 177 • Kyselina omega-aminokapronova [Czech] • NSC 26154 • NSC 400230 • NSC-26154 • epsilon-Amino-n-hexanoic acid • epsilon-Aminohexanoic acid • epsilon-Leucine • epsilon-Norleucine • omega-Aminocaproic acid • omega-Aminohexanoic acid • Spectrum_000038 • KBioSS_000398 • CBDivE_004370 • EU-0100082 • Aminocaproic acid (USP/INN) • D00160 • Epsilon-Aminocaproic acid (JAN) • Prestwick2_000960 • CAS-60-32-2 • NCGC00015092-02 • KBio2_000398 • KBio2_002966 • KBio2_005534 • Lopac0_000082 • A7824_SIGMA • Prestwick3_000960 • ACS • DivK1c_000551 • Spectrum5_000780 • AIDS018631 • IDI1_000551 • NSC400230 |
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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