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- ChemComp-NTL: N-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NTL
NameName: N-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-lyxopyranosyl]oxy}-4-(ethylamino)
Synonyms: acetylated-netilmicin

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Chemical information

Composition
Formula: C23H43N5O8 / Number of atoms: 79 / Formula weight: 517.616 / Formal charge: 0
Others

6vr3

Type: non-polymer / PDB classification: HETAIN / Three letter code: NTL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VR3
History
Create componentFeb 7, 2020
Modify formulaFeb 7, 2020
Modify synonymsJun 5, 2020
Initial releaseJun 2, 2021
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 12.01CCNC1C(C(C(C(C1)N)OC2C(CC=C(CN)O2)NC(C)=O)O)OC3OCC(C)(C(C3O)NC)O
CACTVS 3.385CCN[CH]1C[CH](N)[CH](O[CH]2OC(=CC[CH]2NC(C)=O)CN)[CH](O)[CH]1O[CH]3OC[C](C)(O)[CH](NC)[CH]3O
OpenEye OEToolkits 2.0.7CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)NC(=O)C)N

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SMILES CANONICAL

CACTVS 3.385CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2NC(C)=O)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@@H](NC)[C@H]3O
OpenEye OEToolkits 2.0.7CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)NC(=O)C)N

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InChI

InChI 1.03InChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1

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InChIKey

InChI 1.03GQIIPKQUZXGMPH-PWAQZHRDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-lyxopyranosyl]oxy}-4-(ethylamino)-2-hydroxycyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide
OpenEye OEToolkits 2.0.7~{N}-[(2~{S},3~{R})-6-(aminomethyl)-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-6-azanyl-4-(ethylamino)-3-[(2~{R},3~{R},4~{S},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-3,4-dihydro-2~{H}-pyran-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6vr3:
Aminoglycoside N-2'-Acetyltransferase-Ia [AAC(2')-Ia] in complex with acetylated-netilmicin and CoA

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