| Package ID: 653 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:29 |
| Modified at | 2016-09-03 23:05:29 |
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 | 4SO-neutral.itp | 3516456efa371e3a3aab84d2caebff56a4458bcb |
| Structure | 4SO-neutral.pdb | d7e0bdbf8282614bd046e13501eb139a2715bf08 |
Compound details |
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| Ligand code | 4SO |
| Molecule identifier | 74AD5BD0718A590A |
| Displayed name | 4-Sulfamoylbenzoic acid |
| Canonical IUPAC name | 4-sulfamoylbenzoic acid |
| Formula | C7H7NO4S |
| Molecular weight | 201.20 |
| Charge | 0 |
| Number of atoms | 20 |
| SMILES | [S](=O)(=O)(N)C1=CC=C(C=C1)C(=O)O |
| PubChem CID | 8739 |
| CAS RN | 138-41-0 |
| Other names | 4-Sulfamoylbenzoic acid • 138-41-0 • NCIStruc2_000413 • SR-01000000114-3 • 4-(Aminosulfonyl)benzoic acid • 4-11-00-00690 (Beilstein Handbook Reference) • BRN 1875393 • Carzenida [INN-Spanish] • Carzenide [INN] • Carzenidum [INN-Latin] • EINECS 205-327-4 • NSC 22976 • CDS1_000097 • DivK1c_001137 • NCGC00013287 • NSC-22976 • SBB003533 • EU-0033692 • 4-Carboxybenzenesulfonamide • Benzoic acid p-sulfamide • Benzoic acid, 4-(aminosulfonyl)- • Benzoic acid, p-sulfamoyl- • Carzenid • Carzenide • Dirnate • NSC22976 • p-Carboxybenzenesulfonamide • p-Sulfamoylbenzoic acid • p-Sulfamylbenzoic acid • p-Sulfonamidobenzoic acid • MLS000069605 • SMR000059013 • Maybridge1_002385 • NCI60_001869 • NCIStruc1_000566 • Benzoic acid 4-sulfamide • C11804_ALDRICH • NCI22976 • Benzoic Acid deriv. 31 • AIDS-149297 • AIDS149297 • NSC683540 |
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
"I was elected to lead, not to read" (President A. Schwarzenegger)
