51G

gentamicin C1

Created:	2015-07-09
Last modified:	2020-06-05

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5 entries where 51G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	13
Bond Count	78
Aromatic Bond Count	0

2D diagram of 51G

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Chemical Component Summary
Name	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-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
Systematic Name (OpenEye OEToolkits)	(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
Formula	C₂₁ H₄₃ N₅ O₇
Molecular Weight	477.595
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1C(NC)C(C)(O)COC1OC2C(CC(N)C(C2O)OC3OC(CCC3N)C(NC)C)N
SMILES	CACTVS	3.385	CN[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
SMILES	OpenEye OEToolkits	1.9.2	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC
Canonical SMILES	CACTVS	3.385	CN[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
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[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
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	CEAZRRDELHUEMR-CAMVTXANSA-N

Related Resource References

Resource Name	Reference
PubChem	72395
ChEMBL	CHEMBL463809

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