CDK 1030232203 100100 0 0 0 0 0 0 0 0999 V2000 6.4768 -2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 -3.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -2.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -3.8622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4684 -2.5674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9688 -4.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3103 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 -5.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 -3.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1081 -2.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -6.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3498 -3.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -1.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8867 -2.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 -6.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -6.1593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4727 -2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 -3.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5853 -3.2788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9688 -7.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -6.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -5.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1687 -3.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0997 -2.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 -8.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 -8.4564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5414 -6.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8137 -3.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6076 -4.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7983 -1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 -9.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -8.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7172 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8801 -5.3395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9825 -1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3127 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -9.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 -9.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4317 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7172 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9725 -6.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6844 -5.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 -10.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4684 -9.7512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6537 -10.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 -10.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7975 -6.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8801 -6.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9276 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 -9.8435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2848 -10.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6076 -7.7578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3665 -3.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7319 -4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1081 -9.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1687 -8.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 -8.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -10.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8867 -9.4787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7060 -11.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8137 -8.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5853 -9.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0326 -7.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2447 -10.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 -12.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3108 -12.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0674 -10.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5322 -9.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 -11.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 6.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 7.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 8 5 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 15 10 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 1 0 0 0 21 15 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 25 17 1 0 0 0 0 26 19 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 6 0 0 0 25 30 1 6 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 6 0 0 0 27 34 2 0 0 0 0 35 27 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 2 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 35 42 1 0 0 0 0 35 43 1 1 0 0 0 37 44 2 0 0 0 0 45 37 1 0 0 0 0 38 46 1 0 0 0 0 47 40 1 0 0 0 0 41 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 45 52 1 1 0 0 0 45 53 1 0 0 0 0 46 54 2 0 0 0 0 46 55 1 0 0 0 0 47 56 1 0 0 0 0 47 57 1 6 0 0 0 50 58 2 0 0 0 0 59 50 1 0 0 0 0 51 60 1 0 0 0 0 51 61 1 0 0 0 0 52 62 1 0 0 0 0 53 63 1 0 0 0 0 56 64 2 0 0 0 0 56 65 1 0 0 0 0 57 66 1 0 0 0 0 59 67 1 0 0 0 0 59 68 1 6 0 0 0 62 69 2 0 0 0 0 62 70 1 0 0 0 0 63 71 1 0 0 0 0 63 72 1 0 0 0 0 73 65 1 0 0 0 0 66 74 1 0 0 0 0 66 75 1 0 0 0 0 67 76 1 0 0 0 0 68 77 1 0 0 0 0 78 70 1 0 0 0 0 73 79 1 0 0 0 0 73 80 1 6 0 0 0 76 81 2 0 0 0 0 82 76 1 0 0 0 0 77 83 1 0 0 0 0 78 84 1 6 0 0 0 78 85 1 0 0 0 0 79 86 2 0 0 0 0 79 87 1 0 0 0 0 80 88 1 0 0 0 0 82 89 1 1 0 0 0 83 90 2 0 0 0 0 83 91 1 0 0 0 0 85 92 1 0 0 0 0 89 93 1 0 0 0 0 92 94 1 0 0 0 0 93 95 1 0 0 0 0 93 96 1 0 0 0 0 94 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 82 87 1 0 0 0 0 M END > CHEBI:224518 > Stechlisin E2 > 2 > (4R)-5-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-[[(2R)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid > C68H118N12O20 > 1423.756 > 1422.85853 > 0 > O=C1O[C@@H]([C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C[C@@H](O)CCCCCCC)CC(C)C)CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H]1CCC(=O)O)=O)[C@H](CC)C)=O)CC(C)C)=O)CCC(=O)N)=O)CC(C)C)CO)CC(C)C)CC(C)C)C > InChI=1S/C68H118N12O20/c1-15-17-18-19-20-21-42(82)33-53(84)70-46(28-35(3)4)60(91)72-44(23-26-54(85)86)59(90)80-57-41(14)100-68(99)45(24-27-55(87)88)73-66(97)56(40(13)16-2)79-64(95)50(32-39(11)12)74-58(89)43(22-25-52(69)83)71-61(92)47(29-36(5)6)76-65(96)51(34-81)78-63(94)48(30-37(7)8)75-62(93)49(31-38(9)10)77-67(57)98/h35-51,56-57,81-82H,15-34H2,1-14H3,(H2,69,83)(H,70,84)(H,71,92)(H,72,91)(H,73,97)(H,74,89)(H,75,93)(H,76,96)(H,77,98)(H,78,94)(H,79,95)(H,80,90)(H,85,86)(H,87,88)/t40-,41+,42-,43+,44+,45-,46+,47-,48+,49+,50-,51+,56-,57+/m0/s1 > HPJIGCCEYVHLSS-KNHRAITDSA-N $$$$