67675857 -OEChem-03282408192D 64 67 0 1 0 0 0 0 0999 V2000 7.9244 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -2.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -0.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 -1.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 2.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.9335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9674 -1.1738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 4.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1491 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 1.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 1.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0490 2.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 2.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 3.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6027 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 4.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 3.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0887 2.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 5.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -2.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2525 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7558 1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9634 -1.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3986 2.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 32 1 0 0 0 0 5 63 1 0 0 0 0 6 35 1 0 0 0 0 6 64 1 0 0 0 0 10 7 1 1 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 11 8 1 6 0 0 0 8 15 1 0 0 0 0 8 44 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 24 2 0 0 0 0 19 45 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 34 2 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > 67675857 > 1 > 803 > 6 > 5 > 9 > AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzBngQ+zvPJkgCoAzX3XACCgCA1IiAI2aG+bNgKZvbClbOUcUhm9hHY2Yf62fKOgQABAAAKAAACAAIAABQAAAAAAAAAAA== > (2S)-2-[[(2R)-2-[(2,5-dihydroxybenzoyl)-methyl-amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[(2R)-2-[[(2,5-dihydroxyphenyl)-oxomethyl]-methylamino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[(2R)-2-[(2,5-dihydroxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[(2R)-2-[(2,5-dihydroxybenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[(2R)-2-[[2,5-bis(oxidanyl)phenyl]carbonyl-methyl-amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[(2R)-2-[gentisoyl(methyl)amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propionic acid > InChI=1S/C28H27N3O6/c1-31(27(35)21-15-19(32)11-12-25(21)33)24(13-17-7-3-2-4-8-17)26(34)30-23(28(36)37)14-18-16-29-22-10-6-5-9-20(18)22/h2-12,15-16,23-24,29,32-33H,13-14H2,1H3,(H,30,34)(H,36,37)/t23-,24+/m0/s1 > KACNGAKWLAPWBQ-BJKOFHAPSA-N > 3.4 > 501.18998559 > C28H27N3O6 > 501.5 > CN(C(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)C4=C(C=CC(=C4)O)O > CN([C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)C4=C(C=CC(=C4)O)O > 143 > 501.18998559 > 0 > 37 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 16 8 14 19 8 16 18 8 16 23 8 17 25 8 17 26 8 18 24 8 23 28 8 24 29 8 25 30 8 26 31 8 27 32 8 27 33 8 28 29 8 30 34 8 31 34 8 32 36 8 33 35 8 35 37 8 36 37 8 10 7 5 11 8 6 9 18 8 9 19 8 $$$$