| Package ID: 742 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:43 |
| Modified at | 2016-09-03 23:05:43 |
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 | ABU-neutral.itp | ad32b1ad24b00c6f5f7d9343198ee041e60f56e0 |
| Structure | ABU-neutral.pdb | b28a9750c22733ed0ceb0a93b577e0687d043b90 |
Compound details |
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| Ligand code | ABU |
| Molecule identifier | 0416BD46CAC5EA93 |
| Displayed name | 4-Aminobutanoic acid |
| Canonical IUPAC name | 4-azanylbutanoic acid |
| Formula | C4H9NO2 |
| Molecular weight | 103.12 |
| Charge | 0 |
| Number of atoms | 16 |
| SMILES | NCCCC(=O)O |
| PubChem CID | 119 |
| CAS RN | 56-12-2 |
| Other names | 4-Aminobutanoic acid • 4-aminobutyric acid • 28805-76-7 • 70582-09-1 • 56-12-2 • 3131-86-0 • PDSP1_001275 • DivK1c_000616 • 3-Carboxypropylamine • Butanoic acid, 4-amino- (9CI) • Butyric acid, 4-amino- (7CI,8CI) • gamma-Aminobutryic acid • GAMMA(AMINO)-BUTYRIC ACID • GAMMA-AMINO-BUTANOIC ACID • Spectrum4_000809 • .gamma.-Aminobutanoic acid • .gamma.-Aminobutyric acid • Aminalon • Butyric acid, 4-amino- • Gaballon • Gamarex • Gammalon • Gammalone • Gammar • Gammasol • Mielogen • Mielomade • NSC27418 • Piperidic acid • Piperidinic acid • WLN: Z3VQ • 4-amino-butanoic acid • LMFA01100039 • ST5330631 • Chemical Name: 4-Aminobutanoic acid • EU-0100005 • SGCUT00121 • a-Aminobutyric acid • Spectrum2_001208 • KBio3_002190 • KBio1_000616 • A2129_SIGMA • SPECTRUM1500678 • BUTANOIC ACID,4-AMINO 4-AMINO,BUTYRIC ACID • InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7 • Spectrum3_001385 • Spectrum5_001425 • PDSP2_001259 • Lopac-A-2129 • NCGC00015043-01 • KBioGR_001297 • A7463_SIGMA • gamma-Aminobutyric acid-carboxy-14C • NINDS_000616 • NCGC00024546-03 • Aminobutanoic acid • Aminobutyric acid • Butanoic acid, amino- • NCGC00024546-04 • NCGC00024546-01 • Tocris-0344 • Spectrum_000049 • Lopac0_000005 • 4-AMINO-BUTYRATE • 4-NH2-but • 4-NH3-but • 4-amino-n-butyric acid • nchembio.78-comp12 • 4-aminobutyrate • GABA • butanoic acid, 4-amino- • gamma-amino-n-butyric acid • gamma-aminobutyrate • NSC51295 • MLS000028505 • NSC45460 • NSC32044 • SMR000058285 • CHEBI:16865 • gamma-Aminobuttersaeure • omega-aminobutyric acid • D00058 • AI3-26812 • Acide amino-4- butyrique [French] • CCRIS 3721 • DF 468 • EINECS 200-258-6 • EPA Pesticide Chemical Code 030802 • Gamastan • Gamma-aminobutyric acid [JAN] • Gammagee • Gamulin • Immu-G • NSC 27418 • Reanal • gamma-Aminobutanoic acid • gamma-Aminobuttersaeure [German] • NCGC00024546-06 • KBioSS_000429 • Biomol-NT_000230 • gamma Aminobutyric acid • 4-aminobutanoate • BSPBio_002970 • KBio2_000429 • KBio2_002997 • KBio2_005565 • Oprea1_584567 • A5835_SIGMA • g-Aminobutyric acid • to_000021 • SPBio_000996 • C00334 • gamma-Aminobutyric acid • Gamma-Aminobutyric acid (JAN) • Gammalon (TN) • IDI1_000616 |
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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