ChemComp-LUJ: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-bet...

Basic information

• Entry: Database: PDB chemical components / ID: LUJ
• Name: Name: (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-hydroxyc; Synonyms: propylamycin

Chemical information

Composition

Formula: C₂₆H₅₁N₅O₁₃ / Number of atoms: 95 / Formula weight: 641.709 / Formal charge: 0

Others

6o97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O97

History

Create component	Mar 14, 2019
Initial release	Apr 17, 2019
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CCCC1C(CO)OC(C(C1O)N)OC2C(N)CC(C(C2OC3OC(CO)C(C3O)OC4OC(CN)C(O)C(O)C4N)O)N
• CACTVS 3.385: CCC[CH]1[CH](O)[CH](N)[CH](O[CH]1CO)O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3O
• OpenEye OEToolkits 2.0.7: CCCC1C(OC(C(C1O)N)OC2C(CC(C(C2OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N)N)CO

SMILES CANONICAL

• CACTVS 3.385: CCC[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@@H]1CO)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O
• OpenEye OEToolkits 2.0.7: CCC[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)N)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N)N)CO

InChI

• InChI 1.03: InChI=1S/C26H51N5O13/c1-2-3-8-12(6-32)40-24(14(30)16(8)34)42-21-10(29)4-9(28)17(35)23(21)44-26-20(38)22(13(7-33)41-26)43-25-15(31)19(37)18(36)11(5-27)39-25/h8-26,32-38H,2-7,27-31H2,1H3/t8-,9-,10+,11+,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1

InChIKey

• InChI 1.03: GSHRTHLCTXGYPA-RNNXBIGMSA-N

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-2,4-dideoxy-4-propyl-alpha-D-glucopyranoside
• OpenEye OEToolkits 2.0.7: (2~{S},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-bis(azanyl)-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3-azanyl-6-(hydroxymethyl)-4-oxidanyl-5-propyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol

PDB entries

Showing all 1 items

PDB-6o97:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with propylamycin and bound to mRNA and A-, P-, and E-site tRNAs at 2.75A resolution