| Package ID: 2139 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:53 |
| Modified at | 2016-09-03 23:08:53 |
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 | PAB-neutral.itp | c242d2523dff7b1e41f82c9aff44bcbaa9aa4cb4 |
| Structure | PAB-neutral.pdb | e7180728709c75c4de12302c1c2751fb50c9f019 |
Compound details |
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| Ligand code | PAB |
| Molecule identifier | A4EBEC4220108F50 |
| Displayed name | 4-aminobenzoic acid |
| Canonical IUPAC name | 4-azanylbenzoic acid |
| Formula | C7H7NO2 |
| Molecular weight | 137.14 |
| Charge | 0 |
| Number of atoms | 17 |
| SMILES | NC1=CC=C(C=C1)C(=O)O |
| PubChem CID | 978 |
| CAS RN | 150-13-0 |
| Other names | 4-aminobenzoic acid • 8014-65-1 • 150-13-0 • Spectrum4_000142 • KBioGR_000584 • PAB • ABEE • C00568 • DivK1c_000783 • MLS001066325 • SMR000471833 • KBio3_001328 • Spectrum2_000123 • NCGC00091051-01 • SPBio_000166 • .gamma.-Aminobenzoic acid • 1-Amino-4-carboxybenzene • 4-Carboxyaniline • AMINOBENZOIC ACID, PARA • Amben • Aminobenzoic acid • Anti-Chromotrichia factor • Anticanitic vitamin • Bacterial vitamin h1 • Benzoic acid, 4-amino- • Benzoic acid, p-amino- • Chromotrichia factor • Hachemina • NSC7627 • NCI60_041683 • PABA • Pabacyd • Pabafilm • Pabamine • Paraminol • Paranate • Super Shade by Coppertone • Trichochromogenic factor • Vitamin BX • Vitamin Hprime • p-Carboxyaniline • p-Carboxyphenylamine • 4-AMINO-BENZOIC ACID • InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10 • CHEBI:30753 • Spectrum3_000294 • 311715_SIGMA • 4-Aminobenzoic acid-ring-UL-14C • BSPBio_001828 • Spectrum5_000778 • KBio1_000783 • Aminobenzoic acid (USP) • D02456 • RVPaba lipstick (TN) • 442401_SUPELCO • AIDS-029700 • Oprea1_221096 • KBio2_000396 • Spectrum_000036 • KBioSS_000396 • 06940_FLUKA • AI3-02436 • Acido p-aminobenzoico [Italian] • KBio2_002964 • BRN 0471605 • CCRIS 6209 • Caswell No. 033B • EINECS 205-753-0 • EPA Pesticide Chemical Code 233300 • HSDB 6840 • Kyselina p-aminobenzoova [Czech] • NSC 7627 • Papacidum • RVPaba Lipstick • Romavit • Rvpaba • Sunbrella • A9878_SIGMA • Acidum paraminobenzoicum • NINDS_000783 • KBio2_005532 • AIDS029700 • 100536_ALDRICH • Vitamin- Bx • Vitamin- H1 • IDI1_000783 • P-AMINO-BENZOATE • p-aminobenzoic acid • para-aminobenzoate • para-aminobenzoic acid • 429767_ALDRICH |
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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