Mrv1652303102016472D 84 86 0 0 1 0 999 V2000 13.1169 -7.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3297 -9.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1267 -14.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3130 -14.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2304 -10.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8377 -7.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4985 -10.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0998 -8.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2684 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9329 -6.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4158 -13.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4699 -5.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7884 -13.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9261 -10.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 -6.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1376 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1724 -8.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4767 -8.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 -10.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8474 -5.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3874 -6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6905 -7.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7451 -11.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6002 -11.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3172 -8.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2750 -11.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3790 -8.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0132 -12.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8911 -13.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8910 -4.4914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0775 -13.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6580 -10.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6249 -6.5222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1363 -9.5216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9526 -8.2547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7812 -10.9822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6364 -11.1074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2811 -9.3964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1006 -5.7841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5128 -7.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2960 -12.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0491 -8.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3537 -10.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3134 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9033 -9.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5131 -10.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3682 -10.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9768 -9.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4121 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0925 -4.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8320 -9.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2248 -5.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 -10.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -9.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1104 -3.6961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2447 -7.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2598 -13.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0233 -5.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0054 -6.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6459 -5.2517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6966 -12.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 -9.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6742 -5.6987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4044 -9.9024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2641 -7.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0855 -10.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9407 -10.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 -9.7772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8730 -5.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8171 -6.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0278 -11.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0853 -7.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7448 -8.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3474 -11.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0513 -6.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1654 -9.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2088 -11.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0639 -11.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7087 -9.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4614 -4.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5135 -4.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7958 -10.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5638 -9.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 30 2 0 0 0 0 12 31 1 0 0 0 0 13 32 2 0 0 0 0 33 14 1 6 0 0 0 34 15 1 1 0 0 0 16 40 1 0 0 0 0 35 17 1 1 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 61 1 0 0 0 0 22 70 1 0 0 0 0 23 28 1 0 0 0 0 36 23 1 6 0 0 0 37 24 1 6 0 0 0 24 29 1 0 0 0 0 38 25 1 1 0 0 0 25 42 1 0 0 0 0 39 26 1 6 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 51 1 0 0 0 0 31 56 1 1 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 52 1 0 0 0 0 36 66 1 0 0 0 0 36 46 1 0 0 0 0 37 67 1 0 0 0 0 37 47 1 0 0 0 0 38 68 1 0 0 0 0 38 48 1 0 0 0 0 39 69 1 0 0 0 0 39 49 1 0 0 0 0 40 50 1 1 0 0 0 40 70 1 0 0 0 0 41 57 2 0 0 0 0 41 71 1 0 0 0 0 42 58 2 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 2 0 0 0 0 44 75 2 0 0 0 0 44 67 1 0 0 0 0 45 66 1 0 0 0 0 45 76 2 0 0 0 0 46 77 2 0 0 0 0 46 63 1 0 0 0 0 47 78 2 0 0 0 0 47 69 1 0 0 0 0 48 79 2 0 0 0 0 48 65 1 0 0 0 0 49 80 2 0 0 0 0 49 68 1 0 0 0 0 50 64 1 0 0 0 0 50 81 2 0 0 0 0 51 70 1 0 0 0 0 51 82 2 0 0 0 0 52 83 1 0 0 0 0 52 84 2 0 0 0 0 53 61 1 0 0 0 0 53 59 1 0 0 0 0 53 60 2 0 0 0 0 M END > BMDB0095974 > bmdb > CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=N)C(=O)N[C@@H](CCC(O)=N)C(O)=O > InChI=1S/C53H85N17O14/c1-28(2)23-36(66-45(76)34(15-6-8-20-55)64-50(81)40-16-10-22-70(40)51(82)31(56)12-9-21-61-53(59)60)46(77)63-33(14-5-7-19-54)44(75)67-37(24-29-27-62-32-13-4-3-11-30(29)32)47(78)69-39(26-43(73)74)49(80)68-38(25-42(58)72)48(79)65-35(52(83)84)17-18-41(57)71/h3-4,11,13,27-28,31,33-40,62H,5-10,12,14-26,54-56H2,1-2H3,(H2,57,71)(H2,58,72)(H,63,77)(H,64,81)(H,65,79)(H,66,76)(H,67,75)(H,68,80)(H,69,78)(H,73,74)(H,83,84)(H4,59,60,61)/t31-,33-,34+,35-,36+,37-,38+,39+,40-/m0/s1 > RBCKMCPFHXXHJN-CELVLHDCSA-N > C53H85N17O14 > 1184.3475 > 1183.646190513 > 22 > 169 > 123.82547614788594 > 0 > 20 > 0 > 0 > (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid > -2.03 > -12.4593342180948 > -4.59 > 1 > 3 > 2 > 3.6907108723031863 > 3.0266483860440396 > 12.03982025653488 > 542.52 > 332.37370000000027 > 39 > 0 > 3.03e-02 g/l > (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid > 0 > BMDB0095974 > Dynorphin A 9-17 $$$$