Mrv1909 11061920342D 57 56 0 0 0 0 999 V2000 -1.0321 4.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 4.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 2.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 4.0801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4609 3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 4.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 2.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 4.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 4.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 3.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 2.8327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 2.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 3.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 2.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 2.0481 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9409 2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 3.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 -0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 0.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -0.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.5479 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4582 -1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -2.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -3.0588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6073 -3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -2.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -3.0588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3699 -3.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -3.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -1.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -4.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 0.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -0.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -0.5479 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6922 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 0.9343 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 4.1971 -2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 6 5 1 0 0 0 0 5 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 14 15 1 0 0 0 0 16 14 2 0 0 0 0 13 14 1 0 0 0 0 17 13 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 26 24 2 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 27 1 0 0 0 0 30 29 1 0 0 0 0 29 31 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 35 31 1 0 0 0 0 36 32 1 0 0 0 0 33 32 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 38 1 0 0 0 0 36 40 2 0 0 0 0 38 41 2 0 0 0 0 43 42 1 0 0 0 0 44 43 2 0 0 0 0 45 43 1 0 0 0 0 46 45 1 0 0 0 0 47 37 1 0 0 0 0 39 37 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 45 1 0 0 0 0 50 42 2 0 0 0 0 51 50 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 33 54 1 1 0 0 0 37 55 1 1 0 0 0 9 25 1 0 0 0 0 53 57 1 0 0 0 0 M CHG 4 17 -1 30 -1 46 -1 56 3 M END > DB01747 > drugbank > [Fe+3].[H][C@@]1(CCCN([O-])C(=O)\C=C(/C)CCO)NC(=O)[C@]([H])(CCCN([O-])C(=O)\C=C(/C)CCOC(=O)[C@H](CCCN([O-])C(=O)\C=C(/C)CCO)NC(C)=O)NC1=O > InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 > FQIVLXIUJLOKPL-DWZMLRRXSA-N > C35H53FeN6O13 > 821.683 > 821.301997 > 12 > 108 > 78.09759710174251 > 0 > 5 > 0 > 0 > iron(3+) (3E)-4-({3-[(2S,5S)-5-{3-[(2E)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl}(oxido)carbamoyl)-3-methylbut-3-en-1-yl (2S)-2-acetamido-5-[(2E)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]pentanoate > 1.96 > -2.268307049666666 > -4.28 > 0 > 1 > 0 > 8.800201930708875 > 8.324462895490631 > -1.536069508977951 > 284.17 > 192.83610000000004 > 25 > 0 > 4.84e-02 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 > DB01747 > EXPT01001 > experimental > Coprogen $$$$