44342165 -OEChem-05112409322D 84 84 0 1 0 0 0 0 0999 V2000 6.3301 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 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 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 6.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 6.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 4.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 2 0 0 0 0 3 32 2 0 0 0 0 4 33 2 0 0 0 0 5 34 1 0 0 0 0 5 78 1 0 0 0 0 6 36 1 0 0 0 0 6 79 1 0 0 0 0 7 36 2 0 0 0 0 8 41 1 0 0 0 0 8 80 1 0 0 0 0 18 9 1 1 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 21 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 23 11 1 6 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 27 12 1 6 0 0 0 12 33 1 0 0 0 0 12 68 1 0 0 0 0 29 13 1 1 0 0 0 13 32 1 0 0 0 0 13 69 1 0 0 0 0 14 35 1 0 0 0 0 14 42 2 0 0 0 0 15 42 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 16 42 1 0 0 0 0 16 83 1 0 0 0 0 16 84 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 1 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 32 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 36 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 1 0 0 0 0 29 34 1 0 0 0 0 29 63 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 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 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 M END > 44342165 > 1 > 937 > 10 > 10 > 18 > AAADcfB7/AAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSzhmAYzDoLAAgCoAiHSPAACAAEgIAAIiIGOCIgKdjaCkTOUcAAm9hGYmAeY2aCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid > (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid > (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid > (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid > (2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid > (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-valeric acid > InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(28)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,41,42)(H4,28,29,30)/t14-,17+,18-,19-,21-/m0/s1 > MWOGMBZGFFZBMK-VPRYHYFJSA-N > -5.3 > 594.31256033 > C26H42N8O8 > 594.7 > CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N > CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)N > 285 > 594.31256033 > 0 > 42 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 23 11 6 27 12 6 29 13 5 17 20 5 30 37 8 30 38 8 37 39 8 38 40 8 39 41 8 40 41 8 18 9 5 $$$$