CDK 1030232202 117119 0 0 0 0 0 0 0 0999 V2000 12.9357 -2.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7578 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7717 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9102 -3.6059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9514 -1.1651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2227 -4.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1189 -3.8396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2895 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2208 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6825 -5.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5210 -3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9257 -4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7722 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0475 -5.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2707 -5.6329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7298 -3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8606 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1554 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3796 0.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9634 -6.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7548 -6.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8606 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0871 1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8857 1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7321 -6.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0544 -7.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4316 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8654 1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5118 -7.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5454 -6.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5384 -7.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4316 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4316 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8606 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6722 2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6829 1.6238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3699 -6.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4897 -7.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7229 -7.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8380 -8.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5750 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8606 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5061 1.5682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1720 -6.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1747 -7.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3011 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6448 2.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4454 -7.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9187 -5.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9154 -7.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1190 -8.6253 0.0000 N 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 10.0027 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6007 2.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0356 0.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5795 -5.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2882 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6793 0.4562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1274 -4.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2061 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2578 1.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7965 -5.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5399 -4.1222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0027 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8407 0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5942 -0.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0564 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8001 -3.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2924 -4.4603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8278 -1.6980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2767 0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6349 1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8974 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3759 -5.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9615 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6386 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7223 -2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1284 -5.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7140 -4.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8780 -3.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9121 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4316 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7229 -0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1461 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9963 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8606 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8071 0.3160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0040 3.3000 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 1 0 0 0 7 4 1 0 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 7 12 1 1 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 18 23 2 0 0 0 0 24 18 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 1 0 0 0 30 24 1 0 0 0 0 25 31 1 0 0 0 0 27 32 2 0 0 0 0 33 27 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 1 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 6 0 0 0 34 42 2 0 0 0 0 34 43 1 0 0 0 0 35 44 2 0 0 0 0 45 35 1 0 0 0 0 37 46 2 0 0 0 0 37 47 1 0 0 0 0 48 39 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 45 51 1 1 0 0 0 45 52 1 0 0 0 0 48 53 1 0 0 0 0 48 54 1 1 0 0 0 49 55 2 0 0 0 0 49 56 1 0 0 0 0 50 57 2 0 0 0 0 50 58 1 0 0 0 0 51 59 1 0 0 0 0 52 60 1 0 0 0 0 53 61 2 0 0 0 0 53 62 1 0 0 0 0 56 63 1 0 0 0 0 59 64 2 0 0 0 0 65 59 1 0 0 0 0 60 66 1 0 0 0 0 67 62 1 0 0 0 0 63 68 1 0 0 0 0 65 69 1 6 0 0 0 65 70 1 0 0 0 0 66 71 2 0 0 0 0 66 72 1 0 0 0 0 67 73 1 0 0 0 0 67 74 1 1 0 0 0 68 75 2 0 0 0 0 76 68 1 0 0 0 0 69 77 1 0 0 0 0 70 78 1 0 0 0 0 73 79 2 0 0 0 0 73 80 1 0 0 0 0 74 81 1 0 0 0 0 76 82 1 1 0 0 0 83 76 1 0 0 0 0 77 84 2 0 0 0 0 77 85 1 0 0 0 0 78 86 1 0 0 0 0 78 87 2 0 0 0 0 88 80 1 0 0 0 0 81 89 2 0 0 0 0 81 90 1 0 0 0 0 82 91 1 0 0 0 0 83 92 1 6 0 0 0 83 93 1 0 0 0 0 85 94 1 0 0 0 0 86 95 2 0 0 0 0 86 96 1 0 0 0 0 87 97 1 0 0 0 0 88 98 1 6 0 0 0 91 99 2 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 0 0 0 0 96105 2 0 0 0 0 98106 1 0 0 0 0 103107 1 0 0 0 0 104108 2 0 0 0 0 106109 1 0 0 0 0 107110 1 0 0 0 0 109111 1 0 0 0 0 110112 1 0 0 0 0 111113 1 0 0 0 0 112114 1 0 0 0 0 114115 1 0 0 0 0 114116 1 0 0 0 0 115117 1 0 0 0 0 88 91 1 0 0 0 0 95 97 1 0 0 0 0 105108 1 0 0 0 0 M END > CHEBI:220154 > A-54145 D > 2 > (4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid > C73H111N17O27 > 1658.783 > 1657.78353 > 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)CCC(=O)O)[C@@H](O)C(=O)N)C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N[C@H]1[C@H](CC)C)=O)CCC(=O)O)=O)CC(=O)N)=O)=O)[C@@H](OC)C(=O)O)=O)CC(=O)O)C)C)C > InChI=1S/C73H111N17O27/c1-9-35(3)19-13-11-12-14-23-49(92)80-45(29-39-32-77-41-21-16-15-20-40(39)41)66(107)83-44(25-27-53(97)98)65(106)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(36(4)10-2)86-64(105)43(24-26-52(95)96)84-67(108)46(30-48(75)91)81-50(93)33-78-69(110)58(60(116-8)72(113)114)89-63(104)42(22-17-18-28-74)82-68(109)47(31-54(99)100)85-62(103)37(5)79-51(94)34-90(7)71(56)112/h15-16,20-21,32,35-38,42-47,55-60,77,101H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,102)(H,78,110)(H,79,94)(H,80,92)(H,81,93)(H,82,109)(H,83,107)(H,84,108)(H,85,103)(H,86,105)(H,87,111)(H,88,106)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35?,36-,37-,38+,42+,43-,44+,45-,46+,47-,55-,56-,57-,58-,59+,60+/m0/s1 > VUWZKXRXFYKBQS-JWVPKTLISA-N $$$$