Mrv2104 03212422092D 86 86 0 0 1 0 999 V2000 -11.2177 9.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1428 8.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3939 8.6022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7198 9.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7947 9.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1206 10.3751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1955 11.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5215 11.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7725 11.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0984 11.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 11.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 11.9318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 10.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3717 10.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2968 9.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 8.8617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4729 8.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7239 7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 6.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9001 6.5266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 5.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 4.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 4.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 4.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 4.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7322 4.9267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 4.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 5.0564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4398 4.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 4.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 5.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 4.9699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3608 4.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 5.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 5.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3830 5.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5550 5.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6299 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9559 4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0308 3.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4538 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2028 3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8768 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6258 3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2999 3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 4.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 6.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 6.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 5.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1330 6.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 5.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 7.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 6.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 3.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 3.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5824 3.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 3.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 5.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 3.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 5.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4992 5.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3231 6.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0721 6.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7461 6.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4951 6.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1692 6.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 6.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5700 7.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 8.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8737 9.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 8.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9708 8.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5437 10.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3190 7.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9930 7.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7420 7.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8169 8.4725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 1 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 39 53 2 0 0 0 0 35 54 1 0 0 0 0 34 55 1 0 0 0 0 33 56 2 0 0 0 0 31 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 57 61 1 6 0 0 0 30 62 2 0 0 0 0 28 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 1 0 0 0 27 66 2 0 0 0 0 24 67 2 0 0 0 0 22 68 2 0 0 0 0 68 69 1 0 0 0 0 21 70 2 0 0 0 0 19 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 74 77 1 0 0 0 0 18 78 2 0 0 0 0 16 79 1 0 0 0 0 79 80 1 0 0 0 0 15 81 2 0 0 0 0 5 82 2 0 0 0 0 3 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 2 86 1 0 0 0 0 M END > NP0332726 > NP-MRD > CCCCCC\C=C/CCCCCC(=O)N[C@@H](C)C(O)C(C)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC1=O > InChI=1S/C54H92N14O18/c1-6-8-9-10-11-12-13-14-15-16-17-24-39(72)60-32(4)43(74)31(3)45(76)67-42(44(75)53(84)85)52(83)66-41(33(5)71)51(82)59-28-40(73)61-34(7-2)47(78)63-37(23-20-27-68(86)30-70)49(80)65-38(29-69)50(81)64-36(22-19-26-58-54(55)56)48(79)62-35-21-18-25-57-46(35)77/h7,12-13,30-33,35-38,41-44,69,71,74-75,86H,6,8-11,14-29H2,1-5H3,(H,57,77)(H,59,82)(H,60,72)(H,61,73)(H,62,79)(H,63,78)(H,64,81)(H,65,80)(H,66,83)(H,67,76)(H,84,85)(H4,55,56,58)/b13-12-,34-7-/t31?,32-,33+,35-,36+,37+,38+,41-,42-,43?,44+/m0/s1 > FQBOVSWCZGAQCZ-QXIDTJBJSA-N > C54H92N14O18 > 1225.41 > 1224.671402178 > 21 > 178 > 127.51164542212018 > 0 > 19 > 0 > 0 > (2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-[(7Z)-tetradec-7-enamido]pentanamido]propanoic acid > -6.987137219462555 > 0 > 1 > 0 > 8.510573178451958 > 3.2937381690931278 > 11.276700506244318 > 511.65999999999997 > 318.68070000000006 > 42 > 0 > (2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-[(7Z)-tetradec-7-enamido]pentanamido]propanoic acid > 0 > NP0332726 > Delftibactin C $$$$