CDK 1029232203 56 58 0 0 0 0 0 0 0 0999 V2000 3.4850 -3.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -2.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -3.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9975 -1.1851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3876 -3.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2291 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 -3.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -4.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 -4.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0053 -4.1111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 0.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -3.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1857 -4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3192 0.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3917 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -5.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 -5.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2737 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0286 -3.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8043 -2.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 0.0000 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 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3636 1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 0.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 -1.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5769 -2.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 -0.1813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2496 1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8491 -0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7126 -3.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2137 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2064 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0662 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6365 -0.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 2.7781 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 0 0 0 0 4 7 1 1 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 0 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 17 22 2 0 0 0 0 23 17 1 0 0 0 0 24 19 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 1 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 6 0 0 0 25 32 2 0 0 0 0 33 25 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 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 1 0 0 0 34 42 2 0 0 0 0 34 43 1 0 0 0 0 44 38 1 1 0 0 0 38 45 1 0 0 0 0 39 46 2 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 41 50 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 47 54 2 0 0 0 0 48 55 2 0 0 0 0 53 56 2 0 0 0 0 44 48 1 0 0 0 0 51 52 1 0 0 0 0 54 56 1 0 0 0 0 M END > CHEBI:204742 > Xentrivalpeptide B > 2 > (2S)-2-acetamido-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methylbutanamide > C40H61N7O9 > 783.968 > 783.45308 > 0 > O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)C)C(C)C)C(=O)N[C@@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)C(C)C)=O)C(C)C)=O)CC3=CC=CC=C3)C > InChI=1S/C40H61N7O9/c1-20(2)29(41-25(10)48)35(50)46-33-24(9)56-40(55)32(23(7)8)45-37(52)31(22(5)6)44-36(51)30(21(3)4)43-34(49)28-17-14-18-47(28)39(54)27(42-38(33)53)19-26-15-12-11-13-16-26/h11-13,15-16,20-24,27-33H,14,17-19H2,1-10H3,(H,41,48)(H,42,53)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t24-,27-,28+,29+,30+,31+,32+,33+/m1/s1 > LIXPOXGBVBZJEY-SGFWYWRKSA-N $$$$