Package name: (2S)-1-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

Package ID: 1799
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:08:05
Modified at	2016-09-03 23:08:05
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	LPR-neutral.itp	d39c752e718dcdee6fd8b3e453c9843c9c8e5237
Structure	LPR-neutral.pdb	91d453d074620beb56a6b2ff765cb929f84e154f

Compound details
Ligand code	LPR
Molecule identifier	70D3B748C8FB4B9D
Displayed name	(2S)-1-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
Canonical IUPAC name	(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
Formula	C21H31N3O5
Molecular weight	405.49
Charge	0
Number of atoms	60
SMILES	C(=O)(N1[C@H](C(=O)O)CCC1)[C@@H](N[C@H](C(=O)O)CCC2=CC=CC=C2)CCCCN
PubChem CID	5362119
CAS RN	77726-95-5
Other names	(2S)-1-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid • (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid • (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxohexyl]-2-pyrrolidinecarboxylic acid • (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]proline • (2S)-1-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid • 77726-95-5 • LPR • [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE • MK-521 • KBioGR_001599 • KBio2_000977 • BB_NC-1454 • ICI-209K • Spectrum4_001040 • Spectrum2_001456 • BPBio1_000290 • KBio2_003545 • Prestwick1_000301 • KBioSS_000977 • KBio2_006113 • KBio1_001037 • Prestwick3_000301 • Spectrum3_000941 • DivK1c_001037 • BSPBio_000262 • NINDS_001037 • SPBio_002481 • Spectrum_000497 • IDI1_001037 • SPBio_001351 • (S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline • CHEBI:43755 • N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline • (S)-1-(N(sup 2)-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline • (S)-1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline • Acerbon • Acercomp • Alapril • BRN 4276619 • CCRIS 3568 • Carace • Cipral • Cipril • Coric • EINECS 278-488-1 • Inhibril • Inopril • L-Proline, 1-(N(sup 2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-, (S)- • L-Proline, N2-((1S)-1-carboxy-3-phenylpropyl)-L-lysyl- • Linopril • Linvas • Lipril • Lisinal • Lisinopril anhydrous • Lisinoprilum [Latin] • Lisipril • Lisoril • Lispril • Loril • Lysinopril • MK 521 • MK 522 • N-(1(S)-Carboxy-3-phenylpropyl)-L-lysyl-L-proline • N2-((S)-1-Carboxy-3-phenylpropyl)-L-lysyl-L-proline • Noperten • Novatec • Presiten • Prinil • Longes • Sinopril • Sinopryl • Tensopril • Tensyn • Tersif • Vivatec • Doneka • Spectrum5_000995 • KBio3_002002 • Prestwick2_000301 • SPECTRUM1501217 • Prestwick0_000301 • 1-(N2-(1-Carboxy-3-phenylpropyl)-L-lysyl)-L-proline • L-Proline, 1-(N2-(1-carboxy-3-phenylpropyl)-L-lysyl)- • L-Proline, 1-[N2-(1-carboxy-3-phenylpropyl)-L-lysyl]-

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)