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- ChemComp-DVM: acetylsisomicin -

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Basic information

EntryDatabase: PDB chemical components / ID: DVM
NameName: acetylsisomicin
Synonyms: N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide

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Chemical information

Composition
Formula: C21H39N5O8 / Number of atoms: 73 / Formula weight: 489.563 / Formal charge: 0
Others

6bc2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BC2
History
Create componentNov 9, 2017
Initial releaseFeb 28, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / 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 12.01C1(OCC(C(C1O)NC)(O)C)OC2C(CC(C(C2O)OC3C(N)CC=C(CN)O3)NC(=O)C)N
CACTVS 3.385CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](NC(C)=O)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH]2O
OpenEye OEToolkits 2.0.6CC(=O)NC1CC(C(C(C1OC2C(CC=C(O2)CN)N)O)OC3C(C(C(CO3)(C)O)NC)O)N

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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](NC(C)=O)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O
OpenEye OEToolkits 2.0.6CC(=O)N[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@H](CC=C(O2)CN)N)O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N

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InChI

InChI 1.03InChI=1S/C21H39N5O8/c1-9(27)26-13-6-12(24)16(33-20-15(29)18(25-3)21(2,30)8-31-20)14(28)17(13)34-19-11(23)5-4-10(7-22)32-19/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1

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InChIKey

InChI 1.03OBNIYNLDNPJJOU-IMHCYBRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[[(2~{S},3~{R})-6-(aminomethyl)-3-azanyl-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-5-azanyl-4-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6bc2:
Cryo X-ray structure of acetylsisomicin bound AAC-VIa

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