
 Bacitracin A

203206  0  0  0  0  0  0  0  0999 V2000
    7.3037    7.6242    6.6967 C   0  0  0  0  0
    7.9025    7.7014    5.2974 C   0  0  0  0  0
    6.8510    7.6520    4.1587 C   0  0  0  0  0
    6.1474    6.2894    4.1630 C   0  0  0  0  0
    7.5176    7.9902    2.7897 C   0  0  0  0  0
    6.6179    7.8787    1.5183 C   0  0  0  0  0
    6.2109    8.8478    0.8816 O   0  0  0  0  0
    6.3258    6.5907    1.1050 N   0  0  0  0  0
    6.0044    6.2967   -0.3041 C   0  0  0  0  0
    4.7566    6.9857   -0.9281 C   0  0  0  0  0
    4.8015    7.5876   -2.0039 O   0  0  0  0  0
    3.5095    6.7754   -0.4156 N   0  0  0  0  0
    3.0961    6.6231    0.9838 C   0  0  0  0  0
    2.4263    7.9632    1.3677 C   0  0  0  0  0
    1.2410    8.0760    1.6693 O   0  0  0  0  0
    3.2879    9.0423    1.3217 N   0  0  0  0  0
    2.9654   10.2784    2.0370 C   0  0  0  0  0
    3.3171   10.0152    3.5312 C   0  0  0  0  0
    3.6716    8.9070    3.9409 O   0  0  0  0  0
    3.1023   11.0728    4.3886 N   0  0  0  0  0
    3.4546   10.9880    5.8097 C   0  0  0  0  0
    4.6591   11.9196    6.0650 C   0  0  0  0  0
    4.8685   12.9248    5.3870 O   0  0  0  0  0
    5.4207   11.5850    7.1652 N   0  0  0  0  0
    6.6261   12.2907    7.5405 C   0  0  0  0  0
    7.8435   11.4002    7.3017 C   0  0  0  0  0
    9.1583   12.1837    7.3330 C   0  0  0  0  0
   10.3666   11.2893    6.9868 C   0  0  0  0  0
   11.3004   11.8695    5.8968 C   0  0  0  0  0
   10.5739   12.1904    4.5585 C   0  0  0  0  0
   10.9640   13.0752    3.7988 O   0  0  0  0  0
    9.5288   11.3702    4.2167 N   0  0  0  0  0
    8.5778   11.6972    3.1398 C   0  0  0  0  0
    7.6065   10.4876    3.1002 C   0  0  0  0  0
    6.4334   10.5597    3.4452 O   0  0  0  0  0
    8.2219    9.2870    2.7805 N   0  0  0  0  0
    7.8410   13.0125    3.4482 C   0  0  0  0  0
    7.1251   13.5949    2.2283 C   0  0  0  0  0
    6.2875   14.8121    2.6228 C   0  0  0  0  0
    5.6097   15.3697    1.4578 N   0  0  0  0  0
   11.9841   13.0482    6.4455 N   0  0  0  0  0
   13.1616   13.6544    6.1691 C   0  0  0  0  0
   13.4817   14.5852    6.9266 O   0  0  0  0  0
   14.0712   13.3295    4.9625 C   0  0  0  0  0
   14.5951   11.8658    4.8799 C   0  0  0  0  0
   14.0527   11.0672    3.6855 C   0  0  0  0  0
   16.1461   11.8827    4.8457 C   0  0  0  0  0
   16.7895   10.5030    4.8550 C   0  0  0  0  0
   13.4978   13.8361    3.7237 N   0  0  0  0  0
   13.8719   14.8744    2.9260 C   0  0  0  0  0
   13.4915   14.8477    1.7551 O   0  0  0  0  0
   14.7724   16.0100    3.4742 C   0  0  0  0  0
   14.2657   16.7604    4.7118 C   0  0  0  0  0
   15.3346   16.8671    5.7995 C   0  0  0  0  0
   14.8238   17.6552    6.9776 C   0  0  0  0  0
   15.1118   18.8246    7.1816 O   0  0  0  0  0
   13.9964   16.9604    7.7850 O   0  0  0  0  0
   15.1843   16.9334    2.4180 N   0  0  0  0  0
   14.6104   17.9135    1.6868 C   0  0  0  0  0
   15.4440   18.5383    1.0113 O   0  0  0  0  0
   13.1196   18.3918    1.6929 C   0  0  0  0  0
   12.0152   17.5296    2.3138 C   0  0  0  0  0
   10.5734   18.0588    2.1201 C   0  0  0  0  0
   10.1113   17.9600    0.6653 C   0  0  0  0  0
    9.6124   17.2591    3.0073 C   0  0  0  0  0
   13.1019   19.7352    2.2884 N   0  0  0  0  0
   13.2831   20.9596    1.7201 C   0  0  0  0  0
   13.4391   21.9033    2.5076 O   0  0  0  0  0
   13.1358   21.2601    0.2254 C   0  0  0  0  0
   11.6937   21.6100   -0.0986 C   0  0  0  0  0
   11.6204   21.3427   -1.8877 S   0  0  0  0  0
   12.9285   20.1833   -1.7659 C   0  0  0  0  0
   13.5775   20.1524   -0.6493 N   0  0  0  0  0
   13.1164   19.1676   -2.8980 C   0  0  0  0  0
   14.5886   19.0178   -3.3846 C   0  0  0  0  0
   15.5481   18.4410   -2.3341 C   0  0  0  0  0
   14.6230   18.1736   -4.6838 C   0  0  0  0  0
   16.0064   18.0233   -5.3032 C   0  0  0  0  0
   12.5317   17.8760   -2.4748 N   0  0  0  0  0
    2.2709   11.4386    6.6609 C   0  0  0  0  0
    2.4754   11.1285    8.1247 C   0  0  0  0  0
    3.3832   10.4349    8.5708 O   0  0  0  0  0
    1.5552   11.6983    8.9535 N   0  0  0  0  0
    3.7623   11.4252    1.4377 C   0  0  0  0  0
    2.9593   12.6872    1.4251 C   0  0  0  0  0
    2.4305   13.2035    0.4575 O   0  0  0  0  0
    2.8591   13.2521    2.6453 O   0  0  0  0  0
    2.1452    5.4268    1.1435 C   0  0  0  0  0
    1.9458    5.0269    2.5695 C   0  0  0  0  0
    1.0579    5.4693    3.5289 C   0  0  0  0  0
    1.2413    4.8017    4.7122 N   0  0  0  0  0
    2.2271    3.9665    4.4899 C   0  0  0  0  0
    2.6810    4.0573    3.2052 N   0  0  0  0  0
    7.2604    6.4999   -1.1861 C   0  0  0  0  0
    7.2941    5.6054   -2.4064 C   0  0  0  0  0
    6.9614    6.1168   -3.6678 C   0  0  0  0  0
    6.9646    5.2927   -4.7935 C   0  0  0  0  0
    7.3057    3.9483   -4.6718 C   0  0  0  0  0
    7.6456    3.4280   -3.4244 C   0  0  0  0  0
    7.6406    4.2513   -2.2960 C   0  0  0  0  0
    8.0788    7.8211    7.4448 H   0  0  0  0  0
    6.8923    6.6336    6.9085 H   0  0  0  0  0
    6.5114    8.3679    6.8280 H   0  0  0  0  0
    8.6302    6.8906    5.1706 H   0  0  0  0  0
    8.4677    8.6358    5.2451 H   0  0  0  0  0
    6.0865    8.4007    4.3800 H   0  0  0  0  0
    5.7126    6.0616    5.1405 H   0  0  0  0  0
    6.8417    5.4822    3.9082 H   0  0  0  0  0
    5.3126    6.2720    3.4599 H   0  0  0  0  0
    8.3252    7.2609    2.6323 H   0  0  0  0  0
    6.7939    5.8419    1.5966 H   0  0  0  0  0
    5.7543    5.2269   -0.2910 H   0  0  0  0  0
    2.8223    7.2454   -0.9988 H   0  0  0  0  0
    3.9674    6.4900    1.6228 H   0  0  0  0  0
    4.2810    8.8552    1.1957 H   0  0  0  0  0
    1.8840   10.4494    1.9763 H   0  0  0  0  0
    3.1055   12.0116    3.9868 H   0  0  0  0  0
    3.7495    9.9614    6.0539 H   0  0  0  0  0
    5.0701   10.8488    7.7812 H   0  0  0  0  0
    6.5427   12.5506    8.6005 H   0  0  0  0  0
    6.7057   13.2188    6.9656 H   0  0  0  0  0
    7.7328   10.9081    6.3298 H   0  0  0  0  0
    7.8659   10.5992    8.0509 H   0  0  0  0  0
    9.0875   13.0340    6.6454 H   0  0  0  0  0
    9.3011   12.6077    8.3346 H   0  0  0  0  0
   10.0353   10.2878    6.6879 H   0  0  0  0  0
   10.9510   11.1355    7.9042 H   0  0  0  0  0
   12.0599   11.1179    5.6739 H   0  0  0  0  0
    9.2268   10.6462    4.8521 H   0  0  0  0  0
    9.1342   11.7664    2.1989 H   0  0  0  0  0
    9.0854    9.3512    2.2550 H   0  0  0  0  0
    7.1294   12.8552    4.2647 H   0  0  0  0  0
    8.5402   13.7734    3.8141 H   0  0  0  0  0
    6.4879   12.8378    1.7638 H   0  0  0  0  0
    7.8721   13.8837    1.4782 H   0  0  0  0  0
    5.5355   14.5327    3.3664 H   0  0  0  0  0
    6.9271   15.5799    3.0711 H   0  0  0  0  0
    6.2959   15.6136    0.7443 H   0  0  0  0  0
    5.1578   16.2445    1.7217 H   0  0  0  0  0
   11.5092   13.5198    7.2075 H   0  0  0  0  0
   14.9515   13.9525    5.1513 H   0  0  0  0  0
   14.3106   11.3407    5.8003 H   0  0  0  0  0
   14.3108   10.0071    3.7745 H   0  0  0  0  0
   12.9648   11.1132    3.6153 H   0  0  0  0  0
   14.4664   11.4333    2.7394 H   0  0  0  0  0
   16.4929   12.4306    3.9604 H   0  0  0  0  0
   16.5153   12.4301    5.7223 H   0  0  0  0  0
   16.5980    9.9631    3.9230 H   0  0  0  0  0
   17.8753   10.5981    4.9588 H   0  0  0  0  0
   16.4197    9.9013    5.6908 H   0  0  0  0  0
   12.6988   13.3347    3.3316 H   0  0  0  0  0
   15.7080   15.4949    3.7327 H   0  0  0  0  0
   13.9763   17.7859    4.4568 H   0  0  0  0  0
   13.3632   16.2913    5.1126 H   0  0  0  0  0
   16.2204   17.3841    5.4103 H   0  0  0  0  0
   15.6810   15.8896    6.1482 H   0  0  0  0  0
   13.8296   16.0278    7.4997 H   0  0  0  0  0
   16.1634   16.8796    2.1594 H   0  0  0  0  0
   12.8635   18.4606    0.6382 H   0  0  0  0  0
   12.0423   16.5344    1.8751 H   0  0  0  0  0
   12.1802   17.4237    3.3858 H   0  0  0  0  0
   10.5201   19.1076    2.4345 H   0  0  0  0  0
   10.7266   18.5760    0.0068 H   0  0  0  0  0
   10.1563   16.9274    0.3026 H   0  0  0  0  0
    9.0773   18.3069    0.5632 H   0  0  0  0  0
    9.6190   16.1956    2.7437 H   0  0  0  0  0
    8.5870   17.6289    2.9022 H   0  0  0  0  0
    9.8908   17.3478    4.0628 H   0  0  0  0  0
   13.2977   19.7825    3.2812 H   0  0  0  0  0
   13.7952   22.1157    0.0209 H   0  0  0  0  0
   11.4477   22.6430    0.1630 H   0  0  0  0  0
   10.9818   20.9450    0.3995 H   0  0  0  0  0
   12.5252   19.5175   -3.7538 H   0  0  0  0  0
   14.9555   20.0239   -3.6309 H   0  0  0  0  0
   16.5692   18.3689   -2.7203 H   0  0  0  0  0
   15.6182   19.0921   -1.4624 H   0  0  0  0  0
   15.2463   17.4426   -2.0038 H   0  0  0  0  0
   13.9686   18.6454   -5.4272 H   0  0  0  0  0
   14.2187   17.1714   -4.4979 H   0  0  0  0  0
   15.9247   17.5652   -6.2942 H   0  0  0  0  0
   16.6461   17.3714   -4.7002 H   0  0  0  0  0
   16.4997   18.9934   -5.4147 H   0  0  0  0  0
   11.5626   18.0216   -2.1958 H   0  0  0  0  0
   13.0252   17.5612   -1.6374 H   0  0  0  0  0
    2.0979   12.5157    6.5443 H   0  0  0  0  0
    1.3603   10.9170    6.3405 H   0  0  0  0  0
    0.7784   12.2529    8.6195 H   0  0  0  0  0
    1.6286   11.5188    9.9466 H   0  0  0  0  0
    4.6967   11.6072    1.9697 H   0  0  0  0  0
    4.0351   11.2211    0.3941 H   0  0  0  0  0
    2.4758   14.1344    2.4452 H   0  0  0  0  0
    2.5529    4.5664    0.5956 H   0  0  0  0  0
    1.1715    5.6407    0.6847 H   0  0  0  0  0
    0.2990    6.2367    3.4271 H   0  0  0  0  0
    2.6456    3.2778    5.2113 H   0  0  0  0  0
    3.4201    3.4983    2.8044 H   0  0  0  0  0
    8.1664    6.2817   -0.6033 H   0  0  0  0  0
    7.3597    7.5515   -1.4849 H   0  0  0  0  0
    6.6786    7.1628   -3.7811 H   0  0  0  0  0
    6.6934    5.7028   -5.7631 H   0  0  0  0  0
    7.3047    3.3077   -5.5498 H   0  0  0  0  0
    7.9136    2.3787   -3.3331 H   0  0  0  0  0
    7.9114    3.8253   -1.3336 H   0  0  0  0  0
  1  2  1  0  0  0
  1101  1  0  0  0
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  1103  1  0  0  0
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  5110  1  0  0  0
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 97 98  2  0  0  0
 97200  1  0  0  0
 98 99  1  0  0  0
 98201  1  0  0  0
 99100  2  0  0  0
 99202  1  0  0  0
100203  1  0  0  0
M  END

>  <Chemical Name>
Bacitracin A

>  <PubChem CID>
10909430

>  <Formula>
C66H103N17O16S

>  <Molecular Weight>
1422.713000

>  <IUPAC Name>
(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
21

>  <Canonical 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)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CC[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)NCCCC[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]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C66H103N17O16S/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/h12-14,18-19,31,33-37,40-48,52-54H,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)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1

>  <InChI Key>
CLKOFPXJLQSYAH-ABRJDSQDSA-N

