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- ChemComp-3TS: (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TS
NameName: (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] ...Name: (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol

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Chemical information

Composition
Formula: C30H50ClN5O14 / Number of atoms: 100 / Formula weight: 740.196 / Formal charge: 0
Others

4b3t

WUN

CYY

BDR

BDG

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B3T / Subcomponent: WUN, CYY, BDR, BDG
History
Create componentJul 30, 2012
Initial releaseAug 7, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Clc1ccc(cc1)COC2C(O)C(N)C(OC2CO)OC5C(N)CC(N)C(O)C5OC4OC(C(OC3OC(CN)C(O)C(O)C3N)C4O)CO
CACTVS 3.385NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](OCc5ccc(Cl)cc5)[CH](O)[CH]4N)[CH](N)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1COC2C(OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N)CO)Cl

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SMILES CANONICAL

CACTVS 3.385NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1cc(ccc1CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N)O)O)N)N)CO)Cl

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InChI

InChI 1.03InChI=1S/C30H50ClN5O14/c31-11-3-1-10(2-4-11)9-44-25-15(7-37)46-29(18(36)22(25)42)48-24-13(34)5-12(33)19(39)27(24)50-30-23(43)26(16(8-38)47-30)49-28-17(35)21(41)20(40)14(6-32)45-28/h1-4,12-30,37-43H,5-9,32-36H2/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1

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InChIKey

InChI 1.03OUULYOBVYWOPRB-JCNXQQRHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranoside
OpenEye OEToolkits 1.9.2(2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol

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PDB entries

Showing all 1 items

PDB-4b3t:
Crystal structure of the 30S ribosome in complex with compound 39

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