128444 -OEChem-05122405052D 76 79 0 1 0 0 0 0 0999 V2000 7.9244 -0.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2793 -0.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 3.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2793 -0.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2763 -1.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2763 -1.9061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.4893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.0054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0720 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 -3.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 -2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7778 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7778 -1.0392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9674 -0.7231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2793 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2793 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.9223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 2.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7808 0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7778 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7808 0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7778 -1.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2793 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 -3.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -3.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 -3.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0450 -3.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2190 -2.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3978 -1.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -1.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3880 0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6971 0.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8963 -1.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9654 -2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 1.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 3.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4718 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4669 -1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 2.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 1.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0918 1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0869 -1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 4.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 3.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5903 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 24 2 0 0 0 0 30 4 1 1 0 0 0 4 74 1 0 0 0 0 5 35 1 0 0 0 0 5 75 1 0 0 0 0 6 35 2 0 0 0 0 7 41 1 0 0 0 0 7 76 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 20 9 1 1 0 0 0 9 51 1 0 0 0 0 19 10 1 6 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 24 1 0 0 0 0 28 11 1 1 0 0 0 11 58 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 1 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 28 60 1 0 0 0 0 29 34 2 0 0 0 0 30 37 1 0 0 0 0 30 62 1 0 0 0 0 31 36 1 0 0 0 0 31 63 1 0 0 0 0 32 39 1 0 0 0 0 32 64 1 0 0 0 0 33 40 2 0 0 0 0 33 65 1 0 0 0 0 34 38 1 0 0 0 0 34 66 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 M END > 128444 > 1 > 943 > 8 > 7 > 11 > AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgAQCAAADDzhngY+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOUcAhl9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid > (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxybutanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoic acid > (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butyric acid > InChI=1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/t16-,21+,23+,24+,25+/m1/s1 > WEGGKZQIJMQCGR-RECQUVTISA-N > -1.5 > 565.25364847 > C29H35N5O7 > 565.6 > CC(C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N)O > C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N)O > 198 > 565.25364847 > 0 > 41 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 19 10 6 28 11 5 12 27 8 12 29 8 13 17 5 23 26 8 23 27 8 25 32 8 25 33 8 26 29 8 26 31 8 29 34 8 31 36 8 32 39 8 33 40 8 34 38 8 36 38 8 39 41 8 30 4 5 40 41 8 20 9 5 $$$$