CDK 1030232201 70 72 0 0 0 0 0 0 0 0999 V2000 2.9270 2.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 2.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 3.9534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9020 2.1983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2182 4.7756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 3.7510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6341 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 5.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 4.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 2.9571 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 6.5296 2.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 5.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 6.2661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1115 4.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 2.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 6.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 6.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 1.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8139 3.1980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3033 7.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 7.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4776 6.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 N 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 8.1453 3.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 7.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 7.0407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8706 7.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 5.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9450 3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 4.7756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2406 3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0437 6.7622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 7.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 6.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 5.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0115 5.7109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9313 2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 5.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 7.3210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0171 8.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 8.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 6.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6675 3.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 5.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 8.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 7.0747 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 11.3581 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0772 8.6847 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 11.3126 1.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0942 2.9618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 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 24 18 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 1 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 6 0 0 0 26 33 2 0 0 0 0 34 26 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 34 42 1 0 0 0 0 34 43 1 6 0 0 0 35 44 1 0 0 0 0 36 45 2 0 0 0 0 37 46 2 0 0 0 0 37 47 1 0 0 0 0 38 48 2 0 0 0 0 38 49 1 0 0 0 0 50 40 1 6 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 53 42 1 0 0 0 0 43 54 1 0 0 0 0 43 55 1 0 0 0 0 44 56 2 0 0 0 0 47 57 1 0 0 0 0 49 58 1 0 0 0 0 50 59 1 0 0 0 0 51 60 1 0 0 0 0 52 61 2 0 0 0 0 53 62 1 6 0 0 0 53 63 1 0 0 0 0 57 64 1 0 0 0 0 60 65 2 0 0 0 0 62 66 1 0 0 0 0 64 67 1 0 0 0 0 65 68 1 0 0 0 0 65 69 1 0 0 0 0 67 70 1 0 0 0 0 45 56 1 0 0 0 0 50 52 1 0 0 0 0 59 63 1 0 0 0 0 M END > CHEBI:213631 > Micropeptin KB984 > 2 > methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]-3-(hexanoylamino)-4-oxobutanoate > C48H76N10O12 > 985.194 > 984.56442 > 0 > O=C1O[C@H]([C@H](NC(=O)[C@H](NC(=O)CCCCC)CC(=O)OC)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC3=CC=CC=C3)C)=O)C(C)C)C2=O)OC)CCCN=C(N)N)C > InChI=1S/C48H76N10O12/c1-10-12-14-21-35(59)52-33(26-37(60)69-9)42(62)56-39-29(6)70-47(67)38(28(5)11-2)55-43(63)34(25-30-18-15-13-16-19-30)57(7)46(66)40(27(3)4)58-36(68-8)23-22-32(45(58)65)54-41(61)31(53-44(39)64)20-17-24-51-48(49)50/h13,15-16,18-19,27-29,31-34,36,38-40H,10-12,14,17,20-26H2,1-9H3,(H,52,59)(H,53,64)(H,54,61)(H,55,63)(H,56,62)(H4,49,50,51)/t28-,29-,31-,32-,33+,34-,36+,38-,39-,40-/m0/s1 > XDAMLEAPLXFLAC-CSAXWXJNSA-N $$$$