| Package ID: 2021 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:36 |
| Modified at | 2016-09-03 23:08:36 |
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 | NIT.itp | 1986c7353e773226952edd0a16166895d78aedb0 |
| Structure | NIT.pdb | ed828a239e3ec9a1b2f7e4449346804fc1ca1bac |
Compound details |
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| Ligand code | NIT |
| Molecule identifier | 2E4F3E373DCC132C |
| Displayed name | 4-Nitroaniline |
| Canonical IUPAC name | 4-nitroaniline |
| Formula | C6H6N2O2 |
| Molecular weight | 138.13 |
| Charge | 0 |
| Number of atoms | 16 |
| SMILES | NC1=CC=C(C=C1)[N](=O)=O |
| PubChem CID | 7475 |
| CAS RN | 100-01-6 |
| Other names | 4-Nitroaniline • N,N-dihydroxybenzene-1,4-diamine • (4-nitrophenyl)amine • (4-aminophenyl)-dihydroxy-amine • 38013-32-0 • 100-01-6 • 1-Amino-4-nitrobenzene • 4-Nitraniline • 4-Nitrobenzenamine • Aniline, 4-nitro- • Aniline, p-nitro- • Azoamine Red Zh • Azofix Red GG Salt • Azoic Diazo Component 37 • Benzenamine, 4-nitro- • C.I. 37035 • C.I. Azoic Diazo Component 37 • C.I. Developer 17 • Developer P • Devol Red GG • Diazo Fast Red GG • Fast Red 2G Base • Fast Red 2G Salt • Fast Red Base 2J • Fast Red Base GG • Fast Red GG Base • EINECS 202-810-1 • Fast Red MP Base • Fast Red P Base • Fast Red P Salt • Fast Red Salt 2J • Fast Red Salt GG • NSC9797 • Naphtoelan Red GG Base • Nitrazol CF extra • PNA • Red 2G Base • Shinnippon Fast Red GG Base • WLN: ZR DNW • p-Aminonitrobenzene • p-Nitraniline • p-Nitroaniline, solid • p-Nitrophenylamine • 185310_ALDRICH • p-Nitroaniline [UN1661] [Poison] • AIDS-019458 • AIDS019458 • 4-Nitroaniline-UL-14C • para-Aminonitrobenzene • NCGC00091426-01 • 304891_SIGMA • PNA (VAN) • NIT • para-Nitroaniline • 72681_FLUKA • CCRIS 1184 • 72680_FLUKA • p-Nitroanilina [Polish] • 442419_SUPELCO • STK301653 • RCRA waste no. P077 • 4-NITRO-ANILINE • NSC 9797 • CHEBI:17064 • AI3-08926 • NCIOpen2_002864 • 4-Nitrobenzeneamine • C02126 • p-Nitroaniline • ZINC03860644 • CI 37035 • Benzenamine, 4-nitro-, sulfate (2:1) • CI Azoic Diazo Component 37 • RCRA waste number P077 • CI Developer 17 • PARANITROANILINE • NCI-C60786 • 45990_RIEDEL • N2128_SIGMA • InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H • HSDB 1156 |
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
"They Paint Their Faces So Differently From Ours" (Gogol Bordello)
