Marvin 03041315152D 100103 0 0 1 0 999 V2000 18.0995 -5.4353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0995 -6.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3849 -5.0228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3849 -6.6728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6705 -5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6705 -6.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8139 -5.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8139 -4.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5283 -5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2428 -5.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8162 -6.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3849 -7.4978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9558 -5.0231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2416 -5.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5269 -5.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8126 -5.4365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0980 -5.0242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3838 -5.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6692 -5.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9549 -5.4376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2403 -5.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5259 -5.4381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8113 -5.0260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 -5.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 -5.0265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6682 -5.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 -5.4399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5224 -4.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -6.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2385 -4.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -6.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -4.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -5.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 -4.9544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 -6.2236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -6.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -5.0228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1949 -4.1979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4751 -5.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -3.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -3.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -2.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -4.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -3.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1063 -2.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8135 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5228 -6.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8071 -6.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8071 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 -7.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5216 -7.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6698 -4.1978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3844 -3.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9556 -3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9541 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8166 -6.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 -6.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 -7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -7.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -8.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 -9.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8166 -8.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1010 -9.9925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3854 -10.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6698 -10.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9577 -10.4192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6649 -9.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8166 -10.4001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5323 -9.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5323 -9.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2479 -10.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2442 -11.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9642 -10.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5323 -11.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5323 -12.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8186 -11.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6792 -10.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3922 -9.9949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6823 -11.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6693 -7.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9537 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2374 -7.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9573 -6.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5247 -7.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2447 -6.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5284 -6.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1006 -7.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8162 -7.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1006 -8.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1106 -10.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8262 -9.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9088 -9.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5814 -10.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7149 -8.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1306 -9.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9548 -4.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6705 -3.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6705 -2.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3861 -2.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 1 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 1 7 1 0 0 0 0 2 11 2 0 0 0 0 4 12 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 1 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 6 0 0 0 15 29 2 0 0 0 0 18 30 2 0 0 0 0 21 31 2 0 0 0 0 24 32 2 0 0 0 0 27 33 2 0 0 0 0 35 34 2 0 0 0 0 36 34 1 0 0 0 0 28 35 1 0 0 0 0 37 36 1 0 0 0 0 37 28 1 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 39 41 1 0 0 0 0 39 42 1 1 0 0 0 41 43 1 0 0 0 0 25 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 22 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 19 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 16 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 64 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 6 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 74 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 12 81 1 1 0 0 0 81 82 1 0 0 0 0 83 82 1 0 0 0 0 84 82 2 0 0 0 0 85 83 2 0 0 0 0 86 84 1 0 0 0 0 87 85 1 0 0 0 0 87 86 2 0 0 0 0 12 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 79 1 0 0 0 0 79 91 1 1 0 0 0 91 92 1 0 0 0 0 93 92 2 0 0 0 0 94 92 1 0 0 0 0 95 93 1 0 0 0 0 96 94 2 0 0 0 0 96 95 1 0 0 0 0 13 97 1 6 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 M END > CHEBI:35862 > bacitracin A > A homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. > 3 > Bacitracin F, 1-(N-((2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl)carbonyl)-l-leucine)-; Bacitracin A2a > N-({(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-[(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-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide > C66H103N17O16S > 1422.69300 > 1421.74894 > 0 > CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC > 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 > CLKOFPXJLQSYAH-ABRJDSQDSA-N > 22601-59-8 > 8969478 > 22601-59-8 > C15482 $$$$