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- ChemComp-51G: gentamicin C1 -

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Basic information

EntryDatabase: PDB chemical components / ID: 51G
NameName: gentamicin C1
Synonyms: (1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydrox

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Chemical information

Composition
Formula: C21H43N5O7 / Number of atoms: 76 / Formula weight: 477.595 / Formal charge: 0
Others

5cft

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 51G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CFT
History
Create componentJul 9, 2015
Initial releaseMar 16, 2016
Modify synonymsJun 5, 2020
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 12.01OC1C(NC)C(C)(O)COC1OC2C(CC(N)C(C2O)OC3OC(CCC3N)C(NC)C)N
CACTVS 3.385CN[CH](C)[CH]1CC[CH](N)[CH](O1)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3OC[C](C)(O)[CH](NC)[CH]3O)[CH]2O
OpenEye OEToolkits 1.9.2CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@H](C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O
OpenEye OEToolkits 1.9.2C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[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)N)NC

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InChI

InChI 1.03InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

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InChIKey

InChI 1.03CEAZRRDELHUEMR-CAMVTXANSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
OpenEye OEToolkits 1.9.2(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-bis(azanyl)-3-[(2R,3R,6S)-3-azanyl-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

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PDB entries

Showing all 6 items

PDB-5cft:
Crystal Structure of ANT(2")-Ia in complex with AMPCPP and gentamicin C1

PDB-5iqc:
Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GMPPNP, Magnesium, and Gentamicin C1

PDB-5iqg:
Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) in complex with GDP, Magnesium, and Gentamicin C1

PDB-7csj:
Aminoglycoside 2'-N-acetyltransferase from Mycolicibacterium smegmatis-Complex with Coenzyme A and Gentamicin

PDB-7mqm:
AAC(3)-IIIa in complex with CoA and gentamicin

PDB-9mh6:
Structure of N-3 aminoglycoside acetyltransferase XIa (AAC(3)-XIa) in complex with acetylamino coenzyme A and gentamicin

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