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- ChemComp-3QB: LINCOMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: 3QB
NameName: lincomycin
Synonyms: methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside

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Chemical information

Composition
Formula: C18H34N2O6S / Number of atoms: 61 / Formula weight: 406.537 / Formal charge: 0
Others

4wh5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WH5
History
Create componentOct 7, 2014
Initial releaseNov 5, 2014
Modify synonymsNov 6, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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=C(NC(C1OC(SC)C(O)C(O)C1O)C(O)C)C2N(C)CC(CCC)C2
CACTVS 3.385CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.9.2CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.9.2CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1

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InChIKey

InChI 1.03OJMMVQQUTAEWLP-KIDUDLJLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
OpenEye OEToolkits 1.9.2(2S,4R)-1-methyl-N-[(1R,2R)-1-[(2R,3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-propyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 4 items

PDB-4wh5:
Crystal structure of lincosamide antibiotic adenylyltransferase LnuA, lincomycin-bound

PDB-5hkv:
The crystal structure of the large ribosomal subunit of Staphylococcus aureus in complex with lincomycin

PDB-8a5i:
Cryo-EM structure of Lincomycin bound to the Listeria monocytogenes 50S ribosomal subunit.

PDB-8cgk:
Lincomycin and Avilamycin bound to the 50S subunit

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