polymyxin b2 N-pentamethylsulfonic acid (Q27266018)

UNII-724VJB7J80 (English)

retrieved

19 November 2016

isomeric SMILES

C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)CC(C)C)CC2=CC=CC=C2)CCNCS(=O)(=O)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)O

1 reference

InChI=1S/C60H106N16O28S5/c1-35(2)12-10-11-15-48(79)67-40(16-22-61-30-105(90,91)92)55(84)76-50(38(6)78)60(89)72-43(19-25-64-33-108(99,100)101)52(81)70-45-21-27-66-59(88)49(37(5)77)75-56(85)44(20-26-65-34-109(102,103)104)69-51(80)41(17-23-62-31-106(93,94)95)71-57(86)46(28-36(3)4)73-58(87)47(29-39-13-8-7-9-14-39)74-54(83)42(68-53(45)82)18-24-63-32-107(96,97)98/h7-9,13-14,35-38,40-47,49-50,61-65,77-78H,10-12,15-34H2,1-6H3,(H,66,88)(H,67,79)(H,68,82)(H,69,80)(H,70,81)(H,71,86)(H,72,89)(H,73,87)(H,74,83)(H,75,85)(H,76,84)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t37-,38-,40+,41+,42+,43+,44+,45+,46+,47-,49+,50+/m1/s1

UNII-724VJB7J80 (English)

retrieved

19 November 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

JEFFYQMRKDTFOI-LIFFAIKOSA-N

1 reference

UNII-724VJB7J80 (English)

19 November 2016

1 reference

({2-[(2S,5R,8S,11S,14S,17S,22S)-5-Benzyl-17-[(1R)-1-hydroxyethyl]-22-({(2S)-2-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-[(sulfome (English)

19 November 2016

1 reference