461776 -OEChem-05142412422D 77 78 0 1 0 0 0 0 0999 V2000 8.0622 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 5.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 6.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 4.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 1 0 0 0 0 2 63 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 32 2 0 0 0 0 6 35 2 0 0 0 0 7 40 1 0 0 0 0 7 77 1 0 0 0 0 15 8 1 1 0 0 0 8 19 1 0 0 0 0 8 46 1 0 0 0 0 16 9 1 1 0 0 0 9 23 1 0 0 0 0 9 55 1 0 0 0 0 10 26 1 0 0 0 0 10 35 1 0 0 0 0 10 66 1 0 0 0 0 11 32 1 0 0 0 0 11 34 1 0 0 0 0 11 70 1 0 0 0 0 27 12 1 1 0 0 0 12 71 1 0 0 0 0 12 72 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 29 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 M END > 461776 > 1 > 854 > 8 > 7 > 15 > AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADSzBmAQyDoLAAgCIAiHSGAACAAAgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid > (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-valeric acid > InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1 > URLZCHNOLZSCCA-VABKMULXSA-N > -2.3 > 555.26929854 > C28H37N5O7 > 555.6 > CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N > CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N > 200 > 555.26929854 > 0 > 40 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 27 12 5 22 24 8 22 25 8 24 29 8 25 30 8 29 33 8 30 33 8 31 36 8 31 37 8 36 38 8 37 39 8 38 40 8 39 40 8 15 8 5 16 9 5 $$$$