24868215 -OEChem-04162409582D 118119 0 1 0 0 0 0 0999 V2000 10.1725 0.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7689 0.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7078 -1.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0747 0.9225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1847 2.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9983 -1.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8084 5.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8988 -2.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 -2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8667 -0.0557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6099 -0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5609 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3041 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0257 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2336 2.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4905 2.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2551 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 2.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6984 3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6494 4.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8574 5.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 -1.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -2.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8340 -3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6853 -3.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4433 -3.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8785 -2.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7918 -1.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4564 0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1213 -1.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9010 -1.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0495 -0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2699 0.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6139 1.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.8572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8155 -1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5952 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6944 1.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9156 3.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1619 2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7437 -0.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9641 -0.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6121 4.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0788 3.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3136 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6454 2.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7357 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2691 4.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5879 -1.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8694 -2.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7711 5.7581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2377 5.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9373 6.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2692 5.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -6.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 2 0 0 0 0 3 30 2 0 0 0 0 4 32 2 0 0 0 0 5 35 2 0 0 0 0 6 48 1 0 0 0 0 6115 1 0 0 0 0 7 48 2 0 0 0 0 8 54 1 0 0 0 0 8118 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 25 10 1 1 0 0 0 10 65 1 0 0 0 0 22 11 1 1 0 0 0 11 32 1 0 0 0 0 11 69 1 0 0 0 0 27 12 1 6 0 0 0 12 30 1 0 0 0 0 12 76 1 0 0 0 0 13 35 1 0 0 0 0 40 13 1 1 0 0 0 13 88 1 0 0 0 0 33 14 1 6 0 0 0 14 97 1 0 0 0 0 14 98 1 0 0 0 0 15 39 1 0 0 0 0 15103 1 0 0 0 0 15104 1 0 0 0 0 16 53 1 0 0 0 0 16116 1 0 0 0 0 16117 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 1 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 24 26 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 25 66 1 0 0 0 0 26 31 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 27 70 1 0 0 0 0 28 36 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 34 1 0 0 0 0 29 38 1 6 0 0 0 29 73 1 0 0 0 0 31 39 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 33 37 1 0 0 0 0 33 77 1 0 0 0 0 34 43 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 36 45 2 0 0 0 0 36 46 1 0 0 0 0 37 42 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 41 1 0 0 0 0 40 48 1 0 0 0 0 40 87 1 0 0 0 0 41 44 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 47 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 44 96 1 0 0 0 0 45 51 1 0 0 0 0 45 99 1 0 0 0 0 46 52 2 0 0 0 0 46100 1 0 0 0 0 47 53 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 51 54 2 0 0 0 0 51111 1 0 0 0 0 52 54 1 0 0 0 0 52112 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 M END > 24868215 > 1 > 1210 > 11 > 9 > 24 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSzBmAQyDoPAAgCIAiHSGAACAAAgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeYyaCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid > (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid > (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid > (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid > (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid > (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-valeric acid > InChI=1S/C38H64N8O8/c1-5-24(4)32(36(51)44-30(38(53)54)21-23(2)3)45-34(49)29(22-25-14-16-26(47)17-15-25)43-35(50)31-13-10-20-46(31)37(52)28(12-7-9-19-40)42-33(48)27(41)11-6-8-18-39/h14-17,23-24,27-32,47H,5-13,18-22,39-41H2,1-4H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)(H,53,54)/t24-,27-,28-,29-,30-,31-,32-/m0/s1 > JDVIBJLNEIKOTF-VDXNIVNJSA-N > -2.1 > 760.48471103 > C38H64N8O8 > 761.0 > CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CCCCN)N > CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N > 272 > 760.48471103 > 0 > 54 > 7 > 0 > 0 > 0 > 0 > 1 > 32 > 1 5 255 > 25 10 5 22 11 5 27 12 6 40 13 5 33 14 6 17 23 5 29 38 6 36 45 8 36 46 8 45 51 8 46 52 8 51 54 8 52 54 8 $$$$