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- ChemComp-EMK: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EMK
NameName: (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-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl] ...Name: (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-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside

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Chemical information

Composition
Formula: C52H88FN5O15S / Number of atoms: 162 / Formula weight: 1074.343 / Formal charge: 0
Others

3ow2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OW2
History
Create componentSep 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(c1ccc(cc1)C(O)C(n2nnc(c2)CCCN(C)C3C(O)C(OC(C)C3)OC5C(C(OC4OC(C(O)C(OC)(C4)C)C)C(C(=O)OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC5(O)C)C)C)C)CF)C
CACTVS 3.370CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)CCCc4cn(nn4)[CH](CF)[CH](O)c5ccc(cc5)[S](C)(=O)=O)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C)O
OpenEye OEToolkits 1.7.0CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CCCc4cn(nn4)C(CF)C(c5ccc(cc5)S(=O)(=O)C)O)O)(C)O)C)C)C)O)(C)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CCCc4cn(nn4)[C@H](CF)[C@H](O)c5ccc(cc5)[S](C)(=O)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
OpenEye OEToolkits 1.7.0CC[C@@H]1[C@@]([C@@H]([C@H]([N@](C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[N@](C)CCCc4cn(nn4)[C@H](CF)[C@@H](c5ccc(cc5)S(=O)(=O)C)O)O)(C)O)C)C)C)O)(C)O

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InChI

InChI 1.03InChI=1S/C52H88FN5O15S/c1-15-40-52(10,65)45(61)33(6)57(12)27-29(2)24-50(8,64)47(31(4)44(32(5)48(63)71-40)72-41-25-51(9,68-13)46(62)34(7)70-41)73-49-43(60)38(23-30(3)69-49)56(11)22-16-17-36-28-58(55-54-36)39(26-53)42(59)35-18-20-37(21-19-35)74(14,66)67/h18-21,28-34,38-47,49,59-62,64-65H,15-17,22-27H2,1-14H3/t29-,30-,31+,32-,33-,34+,38+,39-,40-,41+,42-,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1

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InChIKey

InChI 1.03YWHOXJJBJDOIMO-BOBSHVDTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(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-{[3-(1-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
OpenEye OEToolkits 1.7.0(2R,3S,4S,5R,6R,8R,10S,11R,12R,13S,14R)-14-ethyl-5-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-1,2,3-triazol-4-yl]propyl-methyl-amino]-3-hydroxy-6-methyl-oxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-2,4,6,8,10,11,13-heptamethyl-15-oxa-10-azacyclopentadecan-1-one

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PDB entries

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PDB-3ow2:
Crystal Structure of Enhanced Macrolide Bound to 50S Ribosomal Subunit

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