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- ChemComp-7QM: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7QM
NameName: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

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Chemical information

Composition
Formula: C19H39N5O10 / Number of atoms: 73 / Formula weight: 497.54 / Formal charge: 0
Others

5u1i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7QM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U1I
History
Create componentNov 30, 2016
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)O)O)O)OC(CO)C(C3NC)O
CACTVS 3.385CN[CH]1[CH](O)[CH](CO)O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O
OpenEye OEToolkits 2.0.6CNC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)N)N)N)CO)O

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SMILES CANONICAL

CACTVS 3.385CN[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O
OpenEye OEToolkits 2.0.6CN[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)N)CO)O

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InChI

InChI 1.03InChI=1S/C19H39N5O10/c1-24-10-11(26)8(4-25)32-19(14(10)29)34-17-6(22)2-5(21)16(15(17)30)33-18-9(23)13(28)12(27)7(3-20)31-18/h5-19,24-30H,2-4,20-23H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17-,18+,19+/m0/s1

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InChIKey

InChI 1.03DXFGBSJHOFHYGL-OADJNCRJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
OpenEye OEToolkits 2.0.6(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol

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PDB entries

Showing all 2 items

PDB-5u0t:
Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

PDB-5u1i:
Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the methylated Kanamycin B

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