71464681 -OEChem-04252412302D 85 88 0 1 0 0 0 0 0999 V2000 8.6173 -2.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 1.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9315 -3.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 -3.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 2.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2242 -4.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 0.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 2.5648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9064 -1.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -3.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 4.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 4.1790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -0.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2816 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 1.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0247 -2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9279 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9029 0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1921 2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 -2.1073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8994 3.1028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5528 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 2.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 2.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -3.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2206 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2636 -3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 3.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4812 3.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1991 -2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9100 -3.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1456 4.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1241 4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8670 -3.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5778 -4.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5563 -4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 -0.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2610 -0.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -0.9437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 1.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1774 0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8059 1.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1745 -2.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7669 -1.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7383 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0990 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 -4.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 3.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0791 -1.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3215 -1.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 2.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 2.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -1.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -3.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 3.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 4.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8953 2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 3.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 4.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 4.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3917 -1.8498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3033 -3.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3986 4.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7315 5.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3167 5.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4736 -3.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3852 -4.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7388 -4.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 4.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8308 -4.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 3 28 2 0 0 0 0 4 34 1 0 0 0 0 4 82 1 0 0 0 0 5 34 2 0 0 0 0 6 44 2 0 0 0 0 7 47 1 0 0 0 0 7 85 1 0 0 0 0 14 8 1 6 0 0 0 8 20 1 0 0 0 0 8 52 1 0 0 0 0 17 9 1 1 0 0 0 9 28 1 0 0 0 0 9 57 1 0 0 0 0 10 19 1 0 0 0 0 24 10 1 1 0 0 0 10 58 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 59 1 0 0 0 0 25 12 1 6 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 44 1 0 0 0 0 13 83 1 0 0 0 0 13 84 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 29 2 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 25 60 1 0 0 0 0 26 32 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 37 2 0 0 0 0 27 38 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 30 36 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 39 2 0 0 0 0 32 40 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 36 44 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 41 1 0 0 0 0 37 71 1 0 0 0 0 38 42 2 0 0 0 0 38 72 1 0 0 0 0 39 45 1 0 0 0 0 39 75 1 0 0 0 0 40 46 2 0 0 0 0 40 76 1 0 0 0 0 41 43 2 0 0 0 0 41 77 1 0 0 0 0 42 43 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 45 47 2 0 0 0 0 45 80 1 0 0 0 0 46 47 1 0 0 0 0 46 81 1 0 0 0 0 M END > 71464681 > 1 > 1080 > 8 > 8 > 16 > AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzBngQ8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKZvLCkbOUcAhk1hHY2Aecy+COoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid > InChI=1S/C34H38N6O7/c35-25(14-15-30(36)42)31(43)38-27(16-20-6-2-1-3-7-20)32(44)39-28(18-22-19-37-26-9-5-4-8-24(22)26)33(45)40-29(34(46)47)17-21-10-12-23(41)13-11-21/h1-13,19,25,27-29,37,41H,14-18,35H2,(H2,36,42)(H,38,43)(H,39,44)(H,40,45)(H,46,47)/t25-,27-,28-,29-/m0/s1 > UNAMJIYDGRQWFH-AMEOFWRWSA-N > -1.2 > 642.28019757 > C34H38N6O7 > 642.7 > C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)NC(=O)C(CCC(=O)N)N > C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)N > 230 > 642.28019757 > 0 > 47 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 24 10 5 11 22 8 11 23 8 25 12 6 16 18 8 16 23 8 18 22 8 18 29 8 22 31 8 27 37 8 27 38 8 29 33 8 31 35 8 32 39 8 32 40 8 33 35 8 37 41 8 38 42 8 39 45 8 40 46 8 41 43 8 42 43 8 45 47 8 46 47 8 14 8 6 17 9 5 $$$$