Package name: (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

Package ID: 1333
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:01
Modified at	2016-09-03 23:07:01
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	ERN-neutral.itp	eb2a4749a44bab810fca09696f7ac39b58cd7aed
Structure	ERN-neutral.pdb	f99ce9f5eee2d9ebe220f9883fd68d5d34d680fb

Compound details
Ligand code	ERN
Molecule identifier	EF78177047C050D8
Displayed name	(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
Canonical IUPAC name	(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-azanyl-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyclotetradecan-2-one
Formula	C37H70N2O12
Molecular weight	734.97
Charge	0
Number of atoms	121
SMILES	N(C)([C@@H]3[C@H]([C@H](O[C@H]2[C@](O)(C[C@H]([C@H](N)[C@@H]([C@@H](O)[C@@]([C@H](OC(=O)[C@@H]([C@@H](O[C@@H]1O[C@H]([C@H](O)[C@](OC)(C1)C)C)[C@@H]2C)C)CC)(O)C)C)C)C)O[C@H](C)C3)O)C
PubChem CID	83952
CAS RN	26116-56-3
Other names	(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one • (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one • (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-tetrahydropyranyl]oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one • (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one • 26116-56-3 • (9S)-9-Amino-9-deoxoerythromycin • 9-Amino-9-deoxo-erythromycin, stereoisomer • 9-Epierythromycylamine • BRN 4241492 • Epierythromycyl-A-amine • Erythromycin, 9-amino-9-deoxo-, (9S)- (9CI) • Erythromycin, 9-amino-9-deoxo-, stereoisomer • ERN

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)