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- ChemComp-8MM: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8MM
NameName: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
Synonyms: N2'-acetylgentamicin C1A

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Chemical information

Composition
Formula: C21H41N5O8 / Number of atoms: 75 / Formula weight: 491.579 / Formal charge: 0
Others

5us1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8MM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5US1
History
Create componentFeb 28, 2017
Initial releaseMar 15, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / NMRShiftDB / Nikkaji / 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 12.01C1CC(OC(C1NC(C)=O)OC3C(C(OC2C(O)C(NC)C(C)(O)CO2)C(CC3N)N)O)CN
CACTVS 3.385CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)CC[CH]3NC(C)=O)[CH]2O
OpenEye OEToolkits 2.0.6CC(=O)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN

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SMILES CANONICAL

CACTVS 3.385CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3NC(C)=O)[C@@H]2O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN

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InChI

InChI 1.03InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1

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InChIKey

InChI 1.03RLGSXXMFPPOROB-JOYMZIHVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
OpenEye OEToolkits 2.0.6~{N}-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxan-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5us1:
Crystal structure of aminoglycoside acetyltransferase AAC(2')-Ia in complex with N2'-acetylgentamicin C1A and coenzyme A

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