| Package ID: 2861 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:44 |
| Modified at | 2016-09-03 23:10:44 |
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 | SAMPL5_065.itp | d98886722f72c1b1a8eeb01b2d5eefaebbfc663b |
| Structure | SAMPL5_065.pdb | 80a977e229095ed701845c65e0abb85403e41f3e |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | 6BF9C84CE0E88499 |
| Displayed name | 1407-38-1 |
| Canonical IUPAC name | methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Formula | C33H40N2O9 |
| Molecular weight | 608.69 |
| Charge | 0 |
| Number of atoms | 84 |
| SMILES | C6N3C[C@H]2C[C@@H](OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)[C@H](OC)[C@@H](C(=O)OC)[C@H]2C[C@@H]3C4=C(C5=C([NH]4)C=C(OC)C=C5)C6 |
| PubChem CID | 5770 |
| CAS RN | 50-55-5 |
| Other names | 1407-38-1 • 141099-49-2 • 8048-25-7 • 50-55-5 • NCGC00091250-04 • Spectrum5_001415 • KBio2_000549 • Recipin • Rese-Lar • Hydrosine 25 • Spectrum3_000894 • KBioSS_000549 • LS-1306 • Renese-R • Resedril • Klimanosid • RCRA waste number U200 • Apoplon (TN) • D00197 • Reserpine (JP15/USP/INN) • Serpalan (TN) • NSC237659 • KBio2_003117 • Prestwick0_000875 • KBio2_005685 • component of Hydropres • DivK1c_000012 • BB_NC-1905 • (-)-Reserpine • Reser-AR • Mallopress • KBio1_000012 • ACon1_000086 • 11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester • BSPBio_000949 • Naquival • 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) • Prestwick_147 • 3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester) (8CI) • Spectrum4_000989 • 4-25-00-01319 (Beilstein Handbook Reference) • NCI60_004446 • AI3-50146 • Reserfia • Metatensin • BRN 0102014 • CCRIS 550 • KBioGR_001397 • Carpacil • SPECTRUM1500526 • Caswell No. 722A • (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester • Chloroserp-250 • Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester) • Metatensin #2 • Chloroserp-500 • MEGxp0_001904 • Chloroserpin-250 • KBio3_001808 • Chloroserpine-500 • Prestwick1_000875 • Demi-Regroton • C06539 • Reserpine • Diupres • Reserpidefe • Metatensin #4 • Diupres 250 • Diupres 500 • Diurese-R • NINDS_000012 • AIDS-059773 • AIDS059773 • Diutensen-R • RCRA waste no. U200 • EINECS 200-047-9 • Reserpina [INN-Spanish] • Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 3,4,5-trimethoxybenzoate (ester) • EPA Pesticide Chemical Code 123101 • Gilucard • HSDB 213 • Hydro-Fluserpine #1 • Hydro-Reserpine-25 • Reserpine [USAN:BAN:INN:JAN] • NSC 237659 • UNM000011053801 • Hydro-Reserpine-50 • Hydromox-R • 83580_FLUKA • Hydropine • Hydropres • Regroton • .gamma.-Serpine • 3,4,5-Trimethoxybenzoyl methyl reserpate • 3-.beta.,20-.alpha.-Yohimban-16-.beta.-carboxylic acid, 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester) • 3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester) • 3P Reserp • 79 more names available • Alkarau • Alserin • Hydropres 50 • Apoplon • Apsical • Ascoserpina • Austrapine • Banasil • Benazyl • Benz[g]indolo[2,3-a]quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate • Bioserpine • Broserpine • Carditivo • Carrserp • Crystoserpine • Deserpine • ENT 50146 • Eberpine • Eberspine • Elserpine • Enipresser • Escaspere • Eserpine • Eskaserp • Eskaserpine • H 520 • Helfoserpin • Hiposerpil • Hiserpia • Hypersil • Hypersine • Idsoserp • Interpina • Key-serpine • Kitine • Lemiserp • Loweserp • Maviserpin • Mayserpine • Mephaserpin • Methyl reserpate 3,4,5-trimethoxybenzoic acid ester • Methyl reserpate 3,4,5-trimethyloxybenzoic acid • NCI-C50157 • NSC59272 • Neo-antitensol • Neoserfin • Neoserp • Purserpine • Quiescin • R-e-s • Rau-Sed • Raucap • Raudiford • Raudixoid • Raugal • Raulen • Rauloydin • Raumorine • Raunervil • Raunorine • Raunova • Raupasil • Raupoid • Raurine • Rausan • Rausedan • Rausedil • Rausedyl • Rauserpin-Alk • Rauserpine • Rauserpol • Rausingle • Rautrin • Rauvlid • Rauwasedin • Rauwilid • Rauwipur • Rauwoleaf • Rawilid • Resedrex • Reserbal • Resercaps • Resercen • Reserjen • Reserlor • Reserp • Reserpal • Reserpamed • Reserpanca • Reserpene • Reserpex • Reserpil • Reserpina • Reserpinum • Reserpka • Reserpoid • Reserpur • Resiatric • Residin • Residine • Resine • Resocalm • Resperin • Resperine • Respital • Restran • Rezerpin • Riserpa • Rivased • Rivasin • Rolserp • Roxel • Roxinoid • Roxynoid • Ryser • SK-Reserpine • Sandril • Sandron • Sarpagan • Sedaraupin • Sedaraupina • Sederaupin • Sedserp • Serfin • Serfolia • Serolfia • Serp-AFD • Serpalan • Serpaloid • Serpaneurona • Serpanray • Serpasil • Serpasil premix • Serpasol • Serpate • Serpazil • Serpazol • Serpedin • Serpen • Serpena • Serpentil • Serpentin • Serpentina • Serpicon • Serpil • Serpiloid • Serpine • Serpine (pharmaceutical) • Serpipur • Serpivate • Serpivite • Serpogen • Serpoid • Serpone • Serpyrit • Sertabs • Sertens • Sertensin • Sertina • T-Serp • Tefaserpina • Tempo-Reserpina • Temposerpine • Tenserpinie • Tepserpine • Triserpin • Unilord • Usaf cb-27 • Vio-Serpine • WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 DO1 EO1& TO1 UVO1 • Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)- • component of Butiserpazide • component of Diupres • component of Metatensin • component of Naquival • component of Regroton • component of Renese R • l -Carpserp • l"-Carpserp • Hydroserpalan • methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate • Salutensin • NCGC00091250-01 • CHEBI:28487 • Reserpin • methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate • Spectrum_000109 • Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)- • R0875_SIGMA • Rauwita • Hydroserpine #1 • Lopac0_000073 • Hydropres 25 • Hydroserp • Prestwick2_000875 • SPBio_002870 • Renese R • BPBio1_001045 • EU-0100073 • Resaltex • Hydroserpine Plus • Prestwick3_000875 • IDI1_000012 |
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'm a Wishbone and I'm Breaking" (Pixies)
