CDK 1030232201 79 82 0 0 0 0 0 0 0 0999 V2000 8.4864 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2225 2.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9762 1.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7111 3.0495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9989 0.7726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3891 3.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1358 3.6408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2882 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2272 0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1829 3.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3603 4.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 3.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8127 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0921 4.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0067 3.6986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7850 5.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5155 -1.0689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7710 3.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1871 4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 0.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3206 -1.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3932 2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1840 4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9745 4.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1406 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2751 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0300 3.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8057 2.1318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1549 5.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5814 4.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3650 -1.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8867 -0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0222 1.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5731 2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9423 5.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3688 4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5957 -0.1639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4935 -3.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4153 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8096 0.9535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2191 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6945 3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3831 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7574 -3.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6279 0.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4166 1.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9901 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7120 -4.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4027 -4.9168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 -4.8381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 6 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 6 0 0 0 26 32 2 0 0 0 0 33 26 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 36 29 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 6 0 0 0 34 42 1 0 0 0 0 35 43 2 0 0 0 0 36 44 1 6 0 0 0 36 45 1 0 0 0 0 46 38 1 6 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 49 40 1 0 0 0 0 41 50 1 0 0 0 0 41 51 1 0 0 0 0 42 52 2 0 0 0 0 44 53 1 0 0 0 0 45 54 2 0 0 0 0 45 55 1 0 0 0 0 46 56 1 0 0 0 0 47 57 1 0 0 0 0 48 58 2 0 0 0 0 49 59 1 6 0 0 0 49 60 1 0 0 0 0 53 61 2 0 0 0 0 62 53 1 0 0 0 0 57 63 2 0 0 0 0 62 64 1 1 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 63 67 1 0 0 0 0 64 68 1 0 0 0 0 65 69 1 0 0 0 0 68 70 2 0 0 0 0 68 71 1 0 0 0 0 69 72 2 0 0 0 0 69 73 1 0 0 0 0 71 74 1 0 0 0 0 72 75 1 0 0 0 0 73 76 2 0 0 0 0 74 77 1 0 0 0 0 75 78 2 0 0 0 0 78 79 1 0 0 0 0 43 52 1 0 0 0 0 46 48 1 0 0 0 0 56 60 1 0 0 0 0 76 78 1 0 0 0 0 M END > CHEBI:214648 > Micropeptin 1106 > 2 > (2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid > C54H79N11O14 > 1106.289 > 1105.58080 > 0 > O=C1O[C@H]([C@H](NC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CCC)CC2=CC=C(O)C=C2)C(=O)O)C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC4=CC=CC=C4)C)=O)C(C)C)C3=O)O)CCCN=C(N)N)C > InChI=1S/C54H79N11O14/c1-8-14-40(67)58-38(27-33-18-20-34(66)21-19-33)47(71)61-37(52(76)77)22-24-41(68)62-44-31(6)79-53(78)43(30(5)9-2)63-48(72)39(28-32-15-11-10-12-16-32)64(7)51(75)45(29(3)4)65-42(69)25-23-36(50(65)74)60-46(70)35(59-49(44)73)17-13-26-57-54(55)56/h10-12,15-16,18-21,29-31,35-39,42-45,66,69H,8-9,13-14,17,22-28H2,1-7H3,(H,58,67)(H,59,73)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,76,77)(H4,55,56,57)/t30-,31-,35-,36-,37-,38-,39-,42+,43-,44-,45-/m0/s1 > GQAJCNQASKILOK-SBJGWPQUSA-N $$$$