Package name: 2-[2-[2-hydroxy-2-oxoethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-(phenylmethyl)amino]ethanoic acid

Package ID: 909
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:04
Modified at	2016-09-03 23:06:04
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	BHZ-neutral.itp	43a4f73e31d514bca9c2ab6ed6a5300467f4d812
Structure	BHZ-neutral.pdb	6c2f21cd83ca284c12277378b77cec51e86ed98e

Compound details
Ligand code	BHZ
Molecule identifier	AC6E366E7672ADEB
Displayed name	2-[2-[2-hydroxy-2-oxoethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-(phenylmethyl)amino]ethanoic acid
Canonical IUPAC name	2-[2-[2-hydroxy-2-oxoethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-(phenylmethyl)amino]ethanoic acid
Formula	C20H24N2O5
Molecular weight	372.42
Charge	0
Number of atoms	51
SMILES	C(N(CC1=CC=CC=C1)CCN(CC(=O)O)CC2=CC=CC=C2O)C(O)=O
PubChem CID	46891677
CAS RN	—
Other names

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)