Chemical Component Summary

NameBacitracin A1
Identifiers(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-azanyl-2-methyl-butyl]-4,5-dihydro-3H-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-[(2S)-butan-2-yl]-6-(2-hydroxy-2-oxoethyl)-9-(1H-imidazol-3-ium-4-ylmethyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-4,7,10,13,16,19-hexaza-1-azoniacyclopentacos-21-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC66 H106 N17 O16 S
Molecular Weight1,425.717
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)[NH2+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CS[C](N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)Cc3c[nH]c[nH+]3)Cc4ccccc4
InChIInChI=1S/C66H105N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54,66,81H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/p+2/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-,66?/m0/s1
InChIKeyPDIMUPIHARQWSO-WMIXOUNKSA-P
CompositionPolymer Sequences: ILE-CYS-LEU-DGL-ILE-LYS-ORD-ILE-DPN-HIS-DAS-ASN
BIRD classANTIBIOTIC
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count206
Chiral Atom Count15
Bond Count209
Aromatic Bond Count11