Mrv0541 02231215412D 94 97 0 0 1 0 999 V2000 -0.6308 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.3858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5804 -0.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -0.1545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3551 0.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.4892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8507 1.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 0.8909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8241 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -1.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -2.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -3.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 1.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 -0.0559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8778 -0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 -1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -1.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 -0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -0.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7698 0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 -0.9840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3496 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 -2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -3.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -3.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -3.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5726 -0.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7322 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9866 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2705 -0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0833 -0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5177 -2.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2860 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7892 -1.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6110 -2.6766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1557 -3.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3322 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 -4.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 -3.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9663 -5.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7747 -4.5896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4407 -2.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0610 -3.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 -3.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9116 -3.3948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9031 -2.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6133 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6342 -3.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4607 -3.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9505 -3.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7906 -4.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3007 -5.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6307 -6.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4505 -6.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9404 -5.4999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6104 -4.7437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1003 -4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7704 -3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2602 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9303 -1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0801 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5699 -2.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4100 -3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9201 -4.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2501 -4.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7602 -5.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0901 -6.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9099 -6.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3998 -5.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2399 -7.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0597 -7.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3896 -8.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2094 -8.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8997 -8.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 2.3718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2093 3.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 3.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 4 29 1 0 0 0 0 29 30 2 0 0 0 0 23 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 34 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 51 59 1 6 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 6 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 68 66 1 6 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 1 0 0 0 68 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 74 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 72 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 2 0 0 0 0 8 92 1 1 0 0 0 92 93 1 0 0 0 0 92 94 1 6 0 0 0 M END > DB01743 > drugbank > C[C@@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H]1CCN[C@H]2N1C1=CC(O)=C(O)C=C1C=C2NC(=O)CCC(O)=O)[C@@H](C)O > InChI=1S/C55H85N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-45,58,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30-,31-,32-,33-,35+,36+,37-,43-,44-,45+/m1/s1 > InChIKey=IXTLVPXCZJJUQB-BXEOTLQGSA-N > 27 > 133.5717075140811 > 0 > 23 > 1335.605507489 > 0 > C55H85N17O22 > 0 > 3-{[(1R,4aS)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(3R,6R,9R,12R)-3,6-bis[(1R)-1-hydroxyethyl]-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H,4H,4aH-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}propanoic acid > -1.74 > -12.250018774657429 > -2.92 > 1336.3641 > 1 > 4 > 0 > 8.191957009526012 > 3.6020838566007463 > 11.849767977029435 > 607.93 > 333.1847000000001 > 30 > 0 > 1.62e+00 g/l > pyoverdine-chromophore > 0 > DB01743 > experimental > Pyoverdine-Chromophore $$$$