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- ChemComp-ON0: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-bet... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ON0
NameName: (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-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside

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Chemical information

Composition
Formula: C30H49N5O14 / Number of atoms: 98 / Formula weight: 703.735 / Formal charge: 0
Others

4b3m

04N

CYY

BDR

IDG

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ON0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B3M / Subcomponent: 04N, CYY, BDR, IDG
History
Create componentJul 26, 2012
Initial releaseAug 7, 2013
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 12.01O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1OC(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)c6ccccc6
CACTVS 3.370NC[CH]1O[CH](O[CH]2[CH](CO)O[CH](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4N)c6ccccc6)[CH]2O)[CH](N)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2OCC3C(O2)C(C(C(O3)OC4C(CC(C(C4OC5C(C(C(O5)CO)OC6C(C(C(C(O6)CN)O)O)N)O)O)N)N)N)O

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SMILES CANONICAL

CACTVS 3.370NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4N)c6ccccc6)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H]2OC[C@@H]3[C@@H](O2)[C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)CN)O)O)N)O)O)N)N)N)O

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InChI

InChI 1.03InChI=1S/C30H49N5O14/c31-7-13-19(38)20(39)16(34)28(43-13)48-24-14(8-36)44-30(22(24)41)49-26-18(37)11(32)6-12(33)23(26)46-29-17(35)21(40)25-15(45-29)9-42-27(47-25)10-4-2-1-3-5-10/h1-5,11-30,36-41H,6-9,31-35H2/t11-,12+,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 1.03BJNRNAHKVYQUCR-CQXNUXSXSA-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-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranoside
OpenEye OEToolkits 1.7.6(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azanyl-8-oxidanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-bis(azanyl)-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-2-(aminomethyl)-5-azanyl-oxane-3,4-diol

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PDB entries

Showing all 1 items

PDB-4b3m:
Crystal structure of the 30S ribosome in complex with compound 1

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