Package name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione

Package ID: 1336
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	ERY-neutral.itp	373e4ff3c29a912a0cb8f581597ebde115a83238
Structure	ERY-neutral.pdb	08f39a525a6580a6bac7a133ea48e606375d48af

Compound details
Ligand code	ERY
Molecule identifier	17A311DBD59C8085
Displayed name	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione
Canonical IUPAC name	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione
Formula	C37H67NO13
Molecular weight	733.94
Charge	0
Number of atoms	118
SMILES	N(C)([C@@H]3[C@H]([C@H](O[C@H]2[C@](O)(C[C@H](C(=O)[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	12560
CAS RN	114-07-8
Other names	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione • (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione • (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione • (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-quinone • (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-oxacyclotetradecane-2,10-dione • 114-07-8 • 82343-12-2 • BB_NC-1332 • KBio2_001139 • SPBio_000778 • KBio2_003707 • KBio2_006275 • IDI1_000702 • erythro • SPECTRUM1500280 • SMP1_000119 • ERY • SPBio_001226 • BPBio1_000312 • KBioSS_000555 • Spectrum4_000538 • IDI1_000397 • IDI1_000294 • Prestwick3_000151 • BSPBio_000282 • DivK1c_000397 • Prestwick_205 • (3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3- • NINDS_000397 • LMPK01000007 • KBio2_000555 • KBio2_003123 • Akne-mycin (TN) • D00140 • Eryc (TN) • Erygel (TN) • Erythromycin (JP15/USP/INN) • Pce (TN) • Staticin (TN) • T-stat (TN) • AIDS-007674 • AIDS007674 • KBioGR_001175 • BSPBio_002480 • KBio1_000397 • DivK1c_000294 • NINDS_000294 • AIDS-110807 • Abomacetin • C01912 • Erythromycin • Erythromycin A • Spectrum2_001263 • Spectrum2_000759 • KBio1_000294 • DivK1c_000702 • Spectrum5_001596 • NINDS_000702 • Erythromycin, N-demethyl-N-(methyl-11C)- • N-Methylerythromycin A • AIDS110807 • Spectrum_000115 • Erythromycin & VRC3375 • Spectrum_000659 • KBioSS_001139 • KBio2_005691 • KBio1_000702

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)