Mrv1909 09302015112D 79 82 0 0 0 0 999 V2000 -0.8512 -1.6890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3661 -1.0217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -2.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -2.1018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8714 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 0.4072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3661 0.4073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7786 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 1.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 1.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 1.1217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 2.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7786 3.9797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6022 3.9807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0140 4.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 3.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 4.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 2.5537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2523 3.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 1.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 2.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 2.8089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0388 1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 0.2954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0775 0.2954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4899 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 1.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -0.4192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -0.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7274 1.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 -1.8469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2483 -2.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2224 -1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 -1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -2.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -2.5597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4923 -3.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -1.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -3.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 -3.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -4.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 -4.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 -3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -5.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 3.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 4.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 5.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 5.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 2.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 4.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 3.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 3.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.5287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7371 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 3.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 1.5287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5934 0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -2.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 2.5495 0.0000 H 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 4 2 1 0 0 0 0 5 3 1 0 0 0 0 5 4 1 0 0 0 0 7 6 1 0 0 0 0 9 2 1 0 0 0 0 8 9 1 1 0 0 0 12 10 2 0 0 0 0 7 11 1 6 0 0 0 13 12 1 0 0 0 0 8 7 1 0 0 0 0 8 13 1 0 0 0 0 15 12 1 0 0 0 0 15 14 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 16 20 1 6 0 0 0 19 21 1 0 0 0 0 22 21 1 1 0 0 0 21 23 2 0 0 0 0 26 25 1 0 0 0 0 27 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 24 22 1 0 0 0 0 29 28 1 1 0 0 0 24 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 6 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 39 37 1 1 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 1 42 1 0 0 0 0 41 39 1 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 6 0 0 0 40 47 1 6 0 0 0 45 48 2 0 0 0 0 45 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 48 52 1 0 0 0 0 51 53 1 0 0 0 0 26 54 1 6 0 0 0 18 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 15 58 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 64 62 1 0 0 0 0 65 63 1 0 0 0 0 60 64 1 0 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 62 68 1 0 0 0 0 63 69 1 0 0 0 0 71 70 1 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 66 72 1 0 0 0 0 67 73 1 0 0 0 0 69 74 1 1 0 0 0 73 75 1 1 0 0 0 5 76 1 6 0 0 0 9 77 2 0 0 0 0 1 78 1 6 0 0 0 15 79 1 0 0 0 0 M END > DB00520 > drugbank > [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@]([H])(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN)NC(=O)CCCCCCCC[C@@H](C)C[C@@H](C)CC)[C@@H](C)O > InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1 > JYIKNQVWKBUSNH-WVDDFWQHSA-N > C52H88N10O15 > 1093.331 > 1092.643062174 > 18 > 165 > 1.989641179248313 > 117.65559958031402 > 0 > 16 > 0 > 0 > (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide > 0.17 > -4.824428610646292 > -3.47 > 1 > 2 > 4 > 2 > 11.287310993586564 > 8.752074792557577 > 9.75694406706686 > 412.03000000000003 > 278.77970000000005 > 23 > 0 > 3.67e-01 g/l > distearoyl phosphatidylserine > 0 > DB00520 > APRD00199 > approved > Caspofungin > (4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide; Caspofungin; Caspofungina > Cancidas; Caspofungin Accord; Caspofungin Acetate; Caspofungin Acetate for Injection; Caspofungin Powder for Injection; Caspofungin acetate; Caspofungin for Injection > Caspofungin acetate $$$$