Mrv0541 08151207492D 63 66 0 0 0 0 999 V2000 -2.2462 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 1.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -2.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 1.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 2.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -2.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 3.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -0.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 2.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -0.3451 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.6046 3.8959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 -1.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 0.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -1.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 0.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 -2.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 -0.9165 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1374 1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 -0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -1.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -1.3627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 2.7810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 0.0000 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 -0.6391 -3.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 2.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -0.4642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 0 0 0 22 4 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 9 1 0 0 0 0 25 19 2 0 0 0 0 26 10 1 0 0 0 0 26 20 2 0 0 0 0 27 17 1 0 0 0 0 28 18 1 0 0 0 0 29 13 2 0 0 0 0 29 19 1 0 0 0 0 30 14 2 0 0 0 0 30 20 1 0 0 0 0 31 13 1 0 0 0 0 31 21 2 0 0 0 0 32 15 2 0 0 0 0 32 22 1 0 0 0 0 33 16 2 0 0 0 0 33 25 1 0 0 0 0 34 16 1 0 0 0 0 34 26 1 0 0 0 0 35 14 1 0 0 0 0 36 15 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 39 21 1 0 0 0 0 39 23 1 0 0 0 0 39 36 2 0 0 0 0 40 22 2 0 0 0 0 40 24 1 0 0 0 0 40 35 1 0 0 0 0 41 27 1 0 0 0 0 42 28 1 0 0 0 0 43 27 1 0 0 0 0 44 28 1 0 0 0 0 45 7 1 0 0 0 0 45 41 1 0 0 0 0 46 8 1 4 0 0 0 46 42 2 0 0 0 0 47 29 1 0 0 0 0 47 33 1 0 0 0 0 48 30 1 0 0 0 0 48 34 2 0 0 0 0 49 31 1 0 0 0 0 49 36 1 0 0 0 0 50 32 1 0 0 0 0 50 35 2 0 0 0 0 51 37 2 0 0 0 0 52 37 1 0 0 0 0 53 38 2 0 0 0 0 54 38 1 0 0 0 0 55 41 2 0 0 0 0 56 42 1 0 0 0 0 57 17 1 0 0 0 0 57 23 1 0 0 0 0 58 18 1 0 0 0 0 58 24 1 0 0 0 0 60 13 1 0 0 0 0 61 14 1 0 0 0 0 62 15 1 0 0 0 0 63 16 1 0 0 0 0 M CHG 3 45 -1 52 -1 59 2 M END > M2MDB002046 > M2MDB > [Fe++].[H]\C1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(C(C)SCC(N)C(=O)[N-]C)C(C)=C1N5)\C(C)=C4C(C)SCC(N)C(O)=NC)/C(C)=C3CCC(O)=O)C(CCC([O-])=O)=C2C > InChI=1S/C42H54N8O6S2.Fe/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7;/h13-16,23-24,27-28H,9-12,17-18,43-44H2,1-8H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-2/b29-13-,30-14-,31-13-,32-15-,33-16-,34-16-,35-14-,36-15-; > WFVBWSTZNVJEAY-VQGVYVAWSA-L > C42H52FeN8O6S2 > 884.887 > 884.280064949 > 12 > 93.78925459292967 > 0 > 6 > 0 > 0 > λ²-iron(2+) ion 3-[15-(1-{[2-amino-2-(methyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}ethyl)-10-(1-{[2-amino-3-(methylazanidyl)-3-oxopropyl]sulfanyl}ethyl)-20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate > 1.77 > 0.8837609580169553 > -4.81 > 1 > 5 > -1 > 3.8680780022527497 > 3.481031756962448 > 9.232504857474696 > 245.71999999999997 > 240.32800000000006 > 16 > 0 > 1.45e-02 g/l > λ²-iron(2+) ion 3-[15-(1-{[2-amino-2-(methyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}ethyl)-10-(1-{[2-amino-3-(methylazanidyl)-3-oxopropyl]sulfanyl}ethyl)-20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate > 0 > ECMDB21652 > Ferricytochrome c $$$$