| Package ID: 2546 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:09:53 |
| Modified at | 2016-09-03 23:09:53 |
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 | URE.itp | 508232a6d6371a168e9606bf0f2225eaab6d3dff |
| Structure | URE.pdb | 2661c979df90bbe94ed9d3c5009ec1fb2c2f833c |
Compound details |
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| Ligand code | URE |
| Molecule identifier | F198141C41FF41A5 |
| Displayed name | UREA |
| Canonical IUPAC name | urea |
| Formula | CH4N2O |
| Molecular weight | 60.06 |
| Charge | 0 |
| Number of atoms | 8 |
| SMILES | NC(=O)N |
| PubChem CID | 1176 |
| CAS RN | 57-13-6 |
| Other names | UREA • 4744-36-9 • 57-13-6 • 173144-80-4 • 173994-65-5 • 174693-33-5 • 175276-38-7 • 30535-50-3 • 37955-36-5 • Urea perhydrate • Urepeal • Spectrum4_001168 • Spectrum5_001862 • Urepeal L • NCGC00090892-02 • NCGC00090892-03 • Elaqua XX • Carbamimic acid • U4883_SIGMA • U4884_SIGMA • carbamide • carmol • BSPBio_003341 • Carbamimidic acid (VAN) • U5128_SIAL • ARF • KBioSS_001152 • U5378_SIGMA • 51465_FLUKA • KBio2_001152 • KBio2_003720 • KBio2_006288 • KBio1_000086 • Aquacare • Benural 70 • Carmol 40 • 299367_ALDRICH • Urea-12C • Hyanit • Keratinamin Kowa • Optigen 1200 • Pastaron 10 • Pastaron 20 • U0631_SIGMA • Pastaron soft • Rubinol ST 010 • Urea (8CI,9CI) • D00023 • Pastaron (TN) • Urea (JP15/USP) • Spectrum3_001791 • SPECTRUM1500604 • U7129_SIGMA • KBioGR_001775 • SPBio_001263 • U1250_SIGMA • U6504_SIGMA • NINDS_000086 • CHEBI:16199 • H2NC(O)NH2 • Harnstoff • Karbamid • uree • Polyurea • Urea, homopolymer • KBio3_002843 • URE • NCGC00090892-01 • 51456_FLUKA • 51457_FLUKA • Spectrum2_001192 • 51459_FLUKA • C00086 • 51460_FLUKA • AIDS-003652 • AIDS003652 • ST5214565 • Alphadrate • Aquacare HP • Aquadrate • B-I-K • Carbaderm • Carbamide resin • Carbamimidic acid • Carbonyldiamide • Carbonyldiamine • Isourea • Keratinamin • NCI-C02119 • NSC34375 • Pastaron • Prespersion, 75 urea • Pseudourea • UR • Ultra Mide • Urea ammonium nitrate solution • Urea-13C • Ureaphil • Ureophil • Urepearl • Urevert • WLN: ZVZ • component of Artra Ashy Skin Cream • AI3-01202 • Aqua Care • Aqua Care HP • CCRIS 989 • Carbonyl diamide • Caswell No. 902 • EINECS 200-315-5 • EPA Pesticide Chemical Code 085702 • HSDB 163 • Harnstoff [German] • Mocovina [Czech] • NSC 34375 • 33247_RIEDEL • Panafil • Supercel 3000 • Urea [JAN] • Urea solution • Ureacin-10 lotion • Ureacin-20 • Ureacin-40 Creme • Varioform II • c0165 • Eucerin 10% Urea Lotion • IDI1_000086 • InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4 • Pastaron 20 soft • Spectrum_000672 • DivK1c_000086 • U4128_SIGMA |
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
"Ramones For Ever" (P.J. Van Maaren)
