51H

adenylyl-2"-tobramycin

Created:	2015-07-09
Last modified:	2021-03-13

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1 entries where 51H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	103
Chiral Atom Count	18
Bond Count	108
Aromatic Bond Count	10

2D diagram of 51H

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Chemical Component Summary
Name	adenylyl-2"-tobramycin
Synonyms	(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)
Systematic Name (OpenEye OEToolkits)	[(2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,5S,6R)-6-(aminomethyl)-3-azanyl-5-oxidanyl-oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-4-azanyl-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula	C₂₈ H₄₉ N₁₀ O₁₅ P
Molecular Weight	796.72
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OC1C(N)C(O)C(CO)OC1OC2C(CC(N)C(C2O)OC3OC(C(CC3N)O)CN)N)(O)OCC4C(O)C(C(O4)n5cnc6c5ncnc6N)O
SMILES	CACTVS	3.385	NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH]2O)[CH](N)C[CH]1O
SMILES	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(C(OC4OC5C(CC(C(C5O)OC6C(CC(C(O6)CN)O)N)N)N)CO)O)N)O)O)N
Canonical SMILES	CACTVS	3.385	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@H]2O)[C@H](N)C[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H](C[C@@H]([C@H]([C@@H]5O)O[C@@H]6[C@@H](C[C@@H]([C@H](O6)CN)O)N)N)N)CO)O)N)O)O)N
InChI	InChI	1.03	InChI=1S/C28H49N10O15P/c29-3-12-11(40)2-10(32)27(49-12)51-21-8(30)1-9(31)22(20(21)44)52-28-23(15(33)17(41)13(4-39)50-28)53-54(45,46)47-5-14-18(42)19(43)26(48-14)38-7-37-16-24(34)35-6-36-25(16)38/h6-15,17-23,26-28,39-44H,1-5,29-33H2,(H,45,46)(H2,34,35,36)/t8-,9+,10+,11-,12+,13+,14+,15-,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1
InChIKey	InChI	1.03	RHQLHNATZATWNZ-XMUWNKPOSA-N

Related Resource References

Resource Name	Reference
PubChem	121231457

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.