BioLiP

PDB

BioLiP

PDB CCD ID:

51H

Number of entries in BioLiP:

Chemical formula:

C28 H49 N10 O15 P

InChI:

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:

RHQLHNATZATWNZ-XMUWNKPOSA-N

SMILES:

Software	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
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
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
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
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

Name:

'adenylyl-2"-tobramycin';
(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)

ZINC:

ZINC000584905154