18664816 -OEChem-05082401122D 62 64 0 1 0 0 0 0 0999 V2000 5.6103 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 1.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0596 4.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.2397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 -2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.2305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2781 -0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 3.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4133 4.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7705 2.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0811 3.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1491 0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -1.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 0.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 -0.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 3.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 2.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 1.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 1.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 -1.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0207 4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5993 2.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 3.0238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6059 5.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1845 2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6877 0.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5632 0.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6106 1.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2522 4.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 26 2 0 0 0 0 6 33 1 0 0 0 0 6 62 1 0 0 0 0 14 7 1 1 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 16 8 1 1 0 0 0 8 21 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 45 1 0 0 0 0 12 10 1 1 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 16 39 1 0 0 0 0 18 25 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 18664816 > 1 > 699 > 7 > 6 > 11 > AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzhngY+zvLJlgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOVcAhm9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate > (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid methyl ester > methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate > methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate > methyl (2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate > (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid methyl ester > InChI=1S/C24H28N4O6/c1-34-24(33)20(10-14-6-8-16(30)9-7-14)27-23(32)21(13-29)28-22(31)18(25)11-15-12-26-19-5-3-2-4-17(15)19/h2-9,12,18,20-21,26,29-30H,10-11,13,25H2,1H3,(H,27,32)(H,28,31)/t18-,20-,21-/m0/s1 > LDIMQSIQMCXFBG-JBACZVJFSA-N > 0.2 > 468.20088463 > C24H28N4O6 > 468.5 > COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)N > COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N > 167 > 468.20088463 > 0 > 34 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 10 5 13 15 8 13 19 8 15 18 8 15 23 8 18 25 8 23 27 8 24 29 8 24 30 8 25 28 8 27 28 8 29 31 8 30 32 8 31 33 8 32 33 8 14 7 5 16 8 5 9 18 8 9 19 8 $$$$