Package name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

Package ID: 2658
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:10:11
Modified at	2016-09-03 23:10:11
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	ZIT-neutral.itp	ab47cb7803914a40f478d29e1fdc63212e8ec5c8
Structure	ZIT-neutral.pdb	2648d1949c2f46a38e0c88e8835303b960501f01

Compound details
Ligand code	ZIT
Molecule identifier	16088FC470BB9101
Displayed name	(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Canonical IUPAC name	(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one
Formula	C38H72N2O12
Molecular weight	748.99
Charge	0
Number of atoms	124
SMILES	N([C@@H]3[C@H]([C@H](O[C@H]2[C@](O)(C[C@H](CN([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)C)O[C@H](C)C3)O)(C)C
PubChem CID	447043
CAS RN	83905-01-5
Other names	(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one • (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one • (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-ethyl-3,4,10-trihydroxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-tetrahydropyranyl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one • (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one • SPBio_001544 • 75199_FLUKA • Zitromax Avium 600 • KBioSS_000787 • AIDS-208768 • BSPBio_002285 • DCH3 • AIDS208768 • DivK1c_000233 • Zentavion • NINDS_000233 • CP62,993 • Spectrum2_001582 • NCGC00090753-01 • BB_NC-1452 • KBio2_000787 • KBio2_003355 • KBio2_005923 • KBio1_000233 • ZIT • SPECTRUM1503679 • Spectrum4_000186 • Azithromycin plus Tumor Necrosis Factor • Spectrum3_000653 • KBioGR_000731 • AIDS-007311 • AIDS007311 • CP-62993 • Azithromycin (AIDS Initiative) • Zithromycin • [2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6- • (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranoside • MLS001066331 • SMR000471864 • Spectrum5_001867 • IDI1_000233 • Spectrum_000307 • KBio3_001505

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)