Bacitracin A

Molecular Formula: C₆₆H₁₀₃N₁₇O₁₆S

InChI: InChI=1/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35u,36u,37u,40-,41+,42+,43-,44+,45-,46-,47+,48u,52-,53-,54-/m0/s1/f/h71,73-83,85,87H,68H2

InChIKey: InChIKey=MNJKVJAYSVAQLU-IGPOPGTPDK
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CN=C(S2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

Names:
    Bacitracin A2a
    Bacitracin A
    CHEBI:35862
    (4R)-4-({(2S)-2-[({2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl
    (4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methyl-butyl]4,5-dihydro-1,3-thiazole-5-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]carbamoyl]butanoic acid
    22601-59-8

Registries:
    PubChem CID 439542
    PubChem ID 14718337