Ketcher 07091513462D 1 1.00000 0.00000 0 83 89 0 1 0 999 V2000 7.5950 -14.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3598 -15.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2019 -14.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9565 -13.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9649 -13.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4396 -14.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 -13.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1617 -13.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8641 -14.8151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0306 -15.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2700 -15.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2650 -16.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4243 -16.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1037 -16.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2482 -18.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4170 -17.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5748 -18.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2422 -19.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3975 -19.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 -19.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8328 -19.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2202 -20.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1868 -20.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9901 -19.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -19.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -19.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -19.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 -19.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -19.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 -19.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -19.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -20.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -21.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 -20.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -21.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 -18.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -18.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4687 -20.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 -15.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 -15.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 -15.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 -16.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6834 -13.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4815 -13.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0240 -21.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3076 -18.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 -17.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 -17.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0326 -16.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 -14.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7285 -17.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5908 -13.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -12.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1137 -17.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -15.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -16.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1335 -14.7939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9924 -15.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8558 -14.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9881 -16.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7129 -15.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5758 -14.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5807 -13.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7156 -13.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8563 -13.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4385 -13.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2985 -13.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1606 -13.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1642 -12.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2984 -11.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4399 -12.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0258 -11.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8867 -12.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7481 -11.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7504 -10.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8839 -10.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0261 -10.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6081 -10.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5883 -9.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7176 -8.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8663 -9.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9955 -8.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1442 -9.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 13 1 1 0 0 15 16 1 0 0 0 15 18 1 1 0 0 16 17 1 0 0 0 8 43 1 6 0 0 17 20 1 0 0 0 7 44 1 6 0 0 19 20 1 0 0 0 6 7 1 0 0 0 23 45 1 6 0 0 20 21 1 0 0 0 26 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 46 48 2 0 0 0 23 19 1 0 0 0 10 49 2 0 0 0 7 8 1 0 0 0 21 24 1 1 0 0 40 50 1 6 0 0 8 9 1 0 0 0 17 51 2 0 0 0 47 46 1 0 0 0 4 52 1 6 0 0 2 3 1 0 0 0 5 53 1 6 0 0 3 4 1 0 0 0 15 54 1 0 0 0 4 5 1 0 0 0 41 55 1 0 0 0 5 1 1 0 0 0 41 56 1 6 0 0 1 2 1 0 0 0 11 57 1 6 0 0 24 25 1 0 0 0 57 58 1 0 0 0 26 25 1 1 0 0 58 59 1 0 0 0 26 27 1 0 0 0 58 60 2 0 0 0 27 28 1 0 0 0 59 61 2 0 0 0 28 29 1 0 0 0 61 62 1 0 0 0 29 30 1 0 0 0 62 63 2 0 0 0 29 34 2 0 0 0 63 64 1 0 0 0 30 31 2 0 0 0 64 65 2 0 0 0 65 59 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 66 67 2 0 0 0 33 34 1 0 0 0 67 68 1 0 0 0 32 35 1 0 0 0 68 69 2 0 0 0 24 36 2 0 0 0 69 70 1 0 0 0 3 10 1 1 0 0 70 71 2 0 0 0 71 66 1 0 0 0 63 66 1 0 0 0 28 37 1 6 0 0 10 9 1 0 0 0 72 73 2 0 0 0 27 38 1 6 0 0 73 74 1 0 0 0 2 39 1 0 0 0 74 75 2 0 0 0 6 11 1 0 0 0 75 76 1 0 0 0 39 40 1 0 0 0 76 77 2 0 0 0 77 72 1 0 0 0 69 72 1 0 0 0 40 41 1 0 0 0 75 78 1 0 0 0 11 12 1 0 0 0 78 79 1 0 0 0 12 13 1 0 0 0 79 80 1 0 0 0 39 42 2 0 0 0 80 81 1 0 0 0 40 47 1 0 0 0 81 82 1 0 0 0 12 14 2 0 0 0 82 83 1 0 0 0 M END > CHEBI:55346 > anidulafungin > A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. > 3 > N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide > anidulafunginum; anidulafungine; anidulafungina; anidulafungin > Eraxis > C58H73N7O17 > 1140.23690 > 1139.50629 > 0 > CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O > InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 > JHVAMHSQVVQIOT-MFAJLEFUSA-N > 7408417 > 166663-25-8 > 7408417 > 166663-25-8 > DB00362 > D03211 > Anidulafungin > 15482216; 16770294; 17316149; 19072176; 19113794; 19877739; 19877740; 19877741; 19877742; 24165173; 24955796; 25473029 $$$$