Marvin 10281111302D 111113 0 0 1 0 999 V2000 32.9861 -3.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5550 -3.1702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6971 -2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2681 -2.7559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9838 -3.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 -1.9310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8373 -1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4105 -2.7636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 -3.1742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8439 -4.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8393 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1282 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 -5.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5616 -5.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1326 -5.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6995 -4.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9816 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6973 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2683 -3.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5505 -1.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1237 -2.7751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8393 -3.1856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5572 -4.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5528 -2.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8415 -4.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6596 -4.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5152 -3.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2308 -4.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9442 -3.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8041 -5.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3730 -4.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0863 -3.9492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8020 -4.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6573 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9441 -4.3675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2285 -3.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9166 -5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6552 -3.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7996 -3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5153 -4.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5174 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5506 -1.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9794 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5593 -5.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2749 -5.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2771 -6.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6948 -2.7790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6061 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4105 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9421 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7988 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4127 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3883 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0840 -3.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7974 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7950 -1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5084 -1.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0794 -1.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6323 -5.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6346 -6.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3500 -6.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9212 -6.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0863 -4.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3685 -3.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6573 -4.3788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3752 -5.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3708 -3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6596 -5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3773 -6.4395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0930 -6.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0952 -7.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 -3.9683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2307 -5.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5128 -3.9720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2285 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5104 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7996 -4.3867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3706 -4.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0841 -3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0819 -3.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -3.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9496 -7.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9496 -8.0915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2350 -6.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2350 -8.5040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5206 -7.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5206 -8.0915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6639 -6.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6639 -8.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2350 -9.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8061 -8.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8061 -6.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -7.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2239 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6528 -1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6528 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9383 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9383 -3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2239 -1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -5.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -6.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -3.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -4.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -4.3921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3683 -3.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 -5.2170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7972 -5.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -3.9796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9406 -4.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9406 -5.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 4 2 1 1 0 0 0 5 3 1 0 0 0 0 5 4 1 0 0 0 0 6 4 1 0 0 0 0 7 11 2 0 0 0 0 9 8 1 6 0 0 0 11 2 1 0 0 0 0 11 9 1 0 0 0 0 12 9 1 0 0 0 0 12 10 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 8 1 0 0 0 0 18 17 1 0 0 0 0 20 24 2 0 0 0 0 22 21 1 6 0 0 0 24 19 1 0 0 0 0 24 22 1 0 0 0 0 25 22 1 0 0 0 0 25 23 1 0 0 0 0 26 29 2 0 0 0 0 28 27 1 0 0 0 0 29 50 1 0 0 0 0 29 28 1 0 0 0 0 30 33 2 0 0 0 0 32 31 1 1 0 0 0 33 27 1 0 0 0 0 33 32 1 0 0 0 0 34 35 1 0 0 0 0 34 31 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 38 34 2 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 40 36 1 0 0 0 0 41 40 2 0 0 0 0 6 42 1 0 0 0 0 6 43 1 6 0 0 0 23 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 49 52 2 0 0 0 0 49 21 1 0 0 0 0 50 53 1 0 0 0 0 51 53 1 0 0 0 0 32 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 37 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 64 67 2 0 0 0 0 65 72 1 6 0 0 0 67 63 1 0 0 0 0 67 65 1 0 0 0 0 68 65 1 0 0 0 0 68 66 1 0 0 0 0 66 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 73 75 2 0 0 0 0 74 77 1 1 0 0 0 75 72 1 0 0 0 0 75 74 1 0 0 0 0 74 76 1 0 0 0 0 78 79 1 0 0 0 0 78 81 1 0 0 0 0 79 77 1 0 0 0 0 80 79 2 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 83 85 1 0 0 0 0 84 86 1 0 0 0 0 85 87 1 0 0 0 0 86 87 1 0 0 0 0 82 88 1 1 0 0 0 83 89 1 6 0 0 0 85 90 1 1 0 0 0 87 91 1 1 0 0 0 86 92 1 1 0 0 0 93 92 1 0 0 0 0 69 88 1 6 0 0 0 76 94 1 0 0 0 0 96 95 1 0 0 0 0 97 95 2 0 0 0 0 98 96 2 0 0 0 0 99 97 1 0 0 0 0 94 98 1 0 0 0 0 94 99 2 0 0 0 0 104102 1 0 0 0 0 106104 1 0 0 0 0 100106 1 0 0 0 0 101100 1 0 0 0 0 102103 2 0 0 0 0 104105 1 6 0 0 0 106107 1 1 0 0 0 103108 1 0 0 0 0 108109 1 0 0 0 0 108110 1 1 0 0 0 109 81 1 0 0 0 0 109111 2 0 0 0 0 M END > CHEBI:63126 > IlePsi[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr > A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(β-D-galactopyranosyloxy)lysyl, glycyl. α-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, α-glutamyl and threonine residues coupled in sequence with an isostere-modified IleΨ[(E)-CH=CH]Ala group attached to the amino terminus. > 3 > IlePsi[(E)-CH=CH]AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr > (2R,3E,5S,6S)-5-amino-2,6-dimethyloct-3-enoylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine > C69H110N16O26 > 1579.70330 > 1578.77772 > 0 > CC[C@H](C)[C@H](N)\C=C\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O > InChI=1S/C69H110N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,16,18,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-15,17,19-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/b18-16+/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1 > GHZCLQJFCQPYGD-YMSBAEHCSA-N > 21766871 $$$$