Package name: 1-(phenylmethyl)imidazole

Package ID: 2783
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:32
Modified at 2016-09-03 23:10:32

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

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.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:32 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_021_1.itp 9ee29c1ef28ddd1f491e75364372242cf064f859
Topology SAMPL4_021_1.top 72bdc9d7efb06aef98411ff0d866a7c3b6ccdbf8
Structure SAMPL4_021_1.pdb 7bf868a907b602c75817903f2017114d62992fba

Compound details
Ligand code 1BN
Molecule identifier BB1BD7CF53A4DBC1
Displayed name 1-(phenylmethyl)imidazole
Canonical IUPAC name 1-(phenylmethyl)imidazole
Formula C10H10N2
Molecular weight 158.20
Charge 0
Number of atoms 22
SMILES C1=NC=C[N]1CC2=CC=CC=C2
PubChem CID 77918
CAS RN —
Other names 1-(phenylmethyl)imidazole • 1-(benzyl)imidazole • 4238-71-5 • AI3-52572 • CCRIS 5821 • EINECS 224-200-4 • Imidazole, 1-benzyl- (8CI) • NSC 126828 • NSC 217337 • 1-BENZYL-1H-IMIDAZOLE • 1BN • ZINC00169811 • MLS000069473 • SMR000059044 • NSC126828 • N-Benzylimidazole • AE-848/31917030 • SBB003990 • 1-Benzylimidazole • 1H-Imidazole, 1-(phenylmethyl)- • BI • Imidazole, 1-benzyl- • InChI=1/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H • NSC217337 • IDI1_015267 • 13479_FLUKA • Maybridge3_003880 • 116416_ALDRICH

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

Ligandbook is described in

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

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