| Package ID: 2349 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:09:23 |
| Modified at | 2016-09-03 23:09:23 |
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 | SAN.itp | dc65c764909c7c69109969ccca5bd74eaae07c3c |
| Structure | SAN.pdb | b1a9d5a31dfe9aea77663e6f9978f59207e5e82f |
Compound details |
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| Ligand code | SAN |
| Molecule identifier | 0FAF015C42ED63B9 |
| Displayed name | 4-Aminobenzenesulfonamide |
| Canonical IUPAC name | 4-azanylbenzenesulfonamide |
| Formula | C6H8N2O2S |
| Molecular weight | 172.20 |
| Charge | 0 |
| Number of atoms | 19 |
| SMILES | C1(=CC=C(N)C=C1)[S](=O)(=O)N |
| PubChem CID | 5333 |
| CAS RN | 63-74-1 |
| Other names | 4-Aminobenzenesulfonamide • 63-74-1 • 102489-34-9 • 12765-80-9 • 1337-36-6 • 1337-39-9 • 24706-25-0 • Astrocid • Bacteramid • Bactesid • Benzenesulfonamide, 4-amino- • Benzenesulfonamide, p-amino- • Collomide • Colsulanyde • Copticide • Deseptyl • Dipron • Ergaseptine • Erysipan • Estreptocida • Exoseptoplix • F 1162 • Fourneau 1162 • Gerison • Gombardol • Infepan • Lusil • Lysococcine • NSC7618 • Neococcyl • Orgaseptine • PABS • Prontalbin • Prontosil Album • Prontosil I • Prontosil White • Prontylin • Pronzin Album • Proseptal • Proseptine • Proseptol • Pysococcine • Rubiazol A • Sanamid • Septamide Album • Septanilam • Septinal • Septolix • Septoplex • Septoplix • Stopton Album • Stramid • Strepamide • Strepsan • Streptagol • Streptamid • Streptamin • Streptasol • Streptocid • Streptocid album • Streptocide • Streptocide White • Streptoclase • Streptocom • Streptol • Strepton • Streptopan • Streptosil • Streptozol • Streptozone • Streptrocide • Sulfamidyl • Sulfana • Sulfanalone • Sulfanidyl • Sulfanil • Sulfanilimidic acid • Sulfocidine • Sulfonamide • Sulfonamide P • Sulfonylamide • Sulphanilamide • Sulphonamide • Therapol • Tolder • WLN: ZSWR DZ • White streptocide • p-Aminobenzenesulfamide • p-Aminobenzenesulfonamide • p-Aminobenzenesulfonylamide • p-Aminophenylsulfonamide • p-Anilinesulfonamide • p-Sulfamidoaniline • p-Sulfamoylaniline • NCGC00091144-01 • AIDS-019103 • AIDS019103 • Ro13354 • KBio1_000528 • 46874_RIEDEL • SPBio_002597 • NINDS_000528 • BENZENESULFONIC ACID,4-AMINO,AMIDE SULFANILAMIDE • InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10 • 33626_RIEDEL • KBio3_002272 • Prestwick_36 • Spectrum4_000398 • Spectrum3_001406 • Spectrum2_000846 • SPBio_000831 • Spectrum_000489 • NCGC00091144-02 • NCGC00091144-03 • C07458 • Sulfamine • Sulfanilamide • ZINC00002101 • 4-14-00-02658 (Beilstein Handbook Reference) • AI3-00952 • BRN 0511852 • AC-907/25014139 • CCRIS 764 • Caswell No. 809A • EINECS 200-563-4 • 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE • AAS • EPA Pesticide Chemical Code 077902 • Prestwick1_000729 • F-1162 • HSDB 223 • CAS-63-74-1 • NCGC00016285-01 • NSC 7618 • CHEBI:45373 • MLS001074682 • Solfanilamide [DCIT] • Streptocide (VAN) • Prestwick0_000729 • Streptocidum • KBioGR_000955 • Sulfanilamida [INN-Spanish] • Sulfanilamide Vaginal Cream • DivK1c_000528 • SMR000059035 • Sulfanilamide [DCF:INN] • KBioSS_000969 • Sulfanilamidum [INN-Latin] • Sulfocidin • KBio2_000969 • KBio2_003537 • KBio2_006105 • S9251_SIAL • SPECTRUM1500646 • SBB008928 • 1162 F • 4-Aminophenylsulfonamide • 4-Sulfamoylaniline • A-349 • Albexan • Albosal • Ambeside • Aniline-p-sulfonic amide • Antistrept • Astreptine |
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
"Don't Eat That Yellow Snow" (F. Zappa)
