CDK 1028232201 118121 0 0 0 0 0 0 0 0999 V2000 12.9356 -2.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7577 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7716 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9101 -3.6059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9513 -1.1650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2225 -4.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1188 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1684 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6823 -5.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9256 -4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7720 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0474 -5.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2706 -5.6328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5235 -5.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1343 -4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1814 0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3795 0.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9633 -6.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7547 -6.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9411 -5.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5364 -4.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0869 1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7320 -6.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0542 -7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9392 -6.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5390 -6.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 -5.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7452 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8653 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5117 -7.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5452 -6.5192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5383 -7.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5519 -5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6721 2.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6828 1.6238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3698 -6.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4896 -7.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7228 -7.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8378 -8.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5059 1.5682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1718 -6.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1745 -7.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3010 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6446 2.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4452 -7.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9185 -5.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 -7.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1188 -8.6253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6005 2.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0354 0.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0096 2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5793 -5.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6792 0.4562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1483 3.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1272 -4.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2059 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2576 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5134 4.2481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7963 -5.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5397 -4.1222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8909 0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5940 -0.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0373 1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8000 -3.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2922 -4.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0597 5.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 4.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8277 -1.6980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2387 2.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6157 2.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8973 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9613 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7183 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2528 5.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6118 6.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 5.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6385 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7221 -2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8779 -3.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7138 -4.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9978 6.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3569 7.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5499 7.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8617 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7196 5.7750 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 1 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 6 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 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 1 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 26 18 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 2 0 0 0 0 26 34 1 6 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 2 0 0 0 0 38 28 1 0 0 0 0 29 39 1 0 0 0 0 32 40 2 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 2 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 38 46 1 6 0 0 0 39 47 2 0 0 0 0 39 48 1 0 0 0 0 41 49 2 0 0 0 0 50 41 1 0 0 0 0 42 51 2 0 0 0 0 42 52 1 0 0 0 0 53 44 1 0 0 0 0 45 54 1 0 0 0 0 46 55 1 0 0 0 0 50 56 1 1 0 0 0 50 57 1 0 0 0 0 53 58 1 0 0 0 0 53 59 1 1 0 0 0 54 60 2 0 0 0 0 54 61 1 0 0 0 0 55 62 2 0 0 0 0 55 63 1 0 0 0 0 56 64 1 0 0 0 0 57 65 1 0 0 0 0 58 66 2 0 0 0 0 58 67 1 0 0 0 0 59 68 1 0 0 0 0 61 69 1 0 0 0 0 64 70 2 0 0 0 0 71 64 1 0 0 0 0 65 72 2 0 0 0 0 65 73 1 0 0 0 0 74 67 1 0 0 0 0 68 75 1 0 0 0 0 69 76 1 0 0 0 0 71 77 1 6 0 0 0 71 78 1 0 0 0 0 74 79 1 0 0 0 0 74 80 1 1 0 0 0 75 81 1 0 0 0 0 76 82 2 0 0 0 0 83 76 1 0 0 0 0 77 84 1 0 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 83 89 1 0 0 0 0 83 90 1 1 0 0 0 84 91 2 0 0 0 0 84 92 1 0 0 0 0 85 93 1 0 0 0 0 85 94 2 0 0 0 0 95 87 1 0 0 0 0 88 96 2 0 0 0 0 88 97 1 0 0 0 0 89 98 1 0 0 0 0 90 99 1 0 0 0 0 92100 1 0 0 0 0 93101 2 0 0 0 0 93102 1 0 0 0 0 94103 1 0 0 0 0 95104 1 6 0 0 0 98105 2 0 0 0 0 99106 2 0 0 0 0 99107 1 0 0 0 0 100108 1 0 0 0 0 101109 1 0 0 0 0 102110 2 0 0 0 0 108111 1 0 0 0 0 109112 2 0 0 0 0 111113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 115117 1 0 0 0 0 116118 1 0 0 0 0 33 40 1 0 0 0 0 95 98 1 0 0 0 0 101103 1 0 0 0 0 110112 1 0 0 0 0 M END > CHEBI:198112 > 21978C1(D-Asn11) > 2 > (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-9-(2-amino-2-oxoethyl)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid > C74H104N18O26 > 1661.746 > 1660.73692 > 0 > O=C1O[C@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCCCCC(CC)C)CC=2C3=C(C=CC=C3)NC2)CC(=O)N)CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N[C@H]1CC(=O)C4=C(N)C=CC=C4)=O)C(CC(=O)O)C)=O)CC(=O)N)=O)=O)CC(=O)O)=O)CC(=O)O)CCCN)C > InChI=1S/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35?,36?,37-,38+,44+,45+,46-,47-,48+,49+,50+,51+,62+,63+/m1/s1 > YWQYYJJPLVGCSY-WPOLFSPWSA-N $$$$