Package name: (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid

Package ID: 1694
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:51
Modified at 2016-09-03 23:07:51

Abstract

The topology was generated using MOL2FF.

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 23:07:51 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology KAI-neutral.itp 7e136f4a46a7a7804e20a53e8960e34044767f5a
Structure KAI-neutral.pdb b0d1ec07506deb69cbc3a653ae343ca9ca7ddd54

Compound details
Ligand code KAI
Molecule identifier 2DB67AFF07329336
Displayed name (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
Canonical IUPAC name (2S,3S,4S)-3-(2-hydroxy-2-oxoethyl)-4-prop-1-en-2-yl-pyrrolidine-2-carboxylic acid
Formula C10H15NO4
Molecular weight 213.23
Charge 0
Number of atoms 30
SMILES C1N[C@H](C(=O)O)[C@@H](CC(=O)O)[C@H]1C(=C)C
PubChem CID 10255
CAS RN 487-79-6
Other names (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid • (2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-pyrrolidine-2-carboxylic acid • (2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-2-pyrrolidinecarboxylic acid • (2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-proline • (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-pyrrolidine-2-carboxylic acid • 487-79-6 • Kainic acid [INN:JAN] • Lopac0_000656 • NCGC00024504-06 • 2-Carboxy-3-carboxymethyl-4-isopropenylpyrrolidine • K0250_SIGMA • UPCMLD-DP146:002 • BPBio1_001306 • MLS001074661 • SMR000471885 • EU-0100656 • alpha- Kainic acid • Biomol-NT_000217 • InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s • L-proline, 3-(carboxymethyl)-4-(1-methylethenyl)-, (3S,4S)- • rel-(3R,4R)-3-(carboxymethyl)-4-isopropenyl-D-proline • NCGC00024504-05 • (2S,3S,4S)-3-(Carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid • nchembio881-comp3 • 2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic Acid • NCGC00024504-03 • 2-Carboxy-4-isopropenyl-3-pyrrolidineacetic acid • 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2-alpha,3-beta,4-beta))- (9CI) • 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, (2S-(2alpha,3beta,4beta))- • 3-Pyrrolidineacetic acid, 2-carboxy-4-isopropenyl- • 4-22-00-01523 (Beilstein Handbook Reference) • Acide kainique [INN-French] • Acido kainico [INN-Spanish] • Acidum kainicum [INN-Latin] • BRN 0086660 • Digenic acid • UPCMLD-DP146:001 • Helminal • KAINIC ACID • Kainate • Digenin • L-alpha-Kainic acid • NSC 136038 • NSC136038 • C12819

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

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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