Mrv1909 11061921422D 91 99 0 0 0 0 999 V2000 -0.7143 2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 2.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 0.4185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 0.4184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2865 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 2.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 2.8933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 0.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 0.4185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 0.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 4.1308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4287 3.3059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1431 4.5433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1431 2.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 4.1309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8576 3.3059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7143 4.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 5.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 4.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 2.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 3.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.2315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.2314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8578 -2.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.6440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0012 -0.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -2.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -2.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -2.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 -1.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -1.2313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1432 -1.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4300 -1.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.6438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 -2.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -2.8813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7155 -2.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 -4.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 -4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 -3.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -3.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 -5.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -5.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 -4.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 -5.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -4.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -5.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35 1 1 0 0 0 0 2 1 2 0 0 0 0 7 2 1 0 0 0 0 3 1 1 0 0 0 0 8 3 1 0 0 0 0 4 44 1 0 0 0 0 5 4 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 6 4 2 0 0 0 0 14 7 1 0 0 0 0 13 8 1 0 0 0 0 11 9 1 0 0 0 0 9 23 1 6 0 0 0 9 64 1 0 0 0 0 10 25 1 1 0 0 0 12 10 1 0 0 0 0 10 39 1 0 0 0 0 38 11 2 0 0 0 0 19 11 1 0 0 0 0 18 12 2 0 0 0 0 17 12 1 0 0 0 0 20 13 1 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 21 14 2 0 0 0 0 38 15 1 0 0 0 0 24 15 1 0 0 0 0 17 16 2 0 0 0 0 22 16 1 0 0 0 0 21 18 1 0 0 0 0 20 19 2 0 0 0 0 27 26 1 0 0 0 0 28 26 1 0 0 0 0 26 32 1 1 0 0 0 27 35 1 6 0 0 0 29 27 1 0 0 0 0 28 33 1 6 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 31 30 1 0 0 0 0 30 34 1 1 0 0 0 31 36 1 6 0 0 0 36 37 1 0 0 0 0 41 39 1 0 0 0 0 39 54 1 1 0 0 0 42 65 1 0 0 0 0 44 40 1 1 0 0 0 45 40 1 0 0 0 0 43 41 1 0 0 0 0 47 41 2 0 0 0 0 44 42 1 0 0 0 0 48 42 2 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 49 45 2 0 0 0 0 46 50 1 1 0 0 0 50 51 1 0 0 0 0 51 53 2 0 0 0 0 51 52 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 55 2 0 0 0 0 58 56 1 0 0 0 0 56 59 1 1 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 62 60 1 0 0 0 0 63 60 1 0 0 0 0 82 79 1 0 0 0 0 66 79 1 0 0 0 0 66 65 1 0 0 0 0 64 68 1 6 0 0 0 69 68 1 0 0 0 0 66 69 1 6 0 0 0 69 70 2 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 74 71 1 1 0 0 0 74 84 1 0 0 0 0 74 75 1 0 0 0 0 76 64 1 0 0 0 0 67 76 2 0 0 0 0 76 75 1 0 0 0 0 78 77 2 0 0 0 0 79 80 2 0 0 0 0 80 77 1 0 0 0 0 81 82 2 0 0 0 0 81 78 1 0 0 0 0 83 78 1 0 0 0 0 84 85 2 0 0 0 0 84 87 1 0 0 0 0 85 88 1 0 0 0 0 88 86 2 0 0 0 0 86 90 1 0 0 0 0 90 87 2 0 0 0 0 88 89 1 0 0 0 0 90 91 1 0 0 0 0 87 77 1 0 0 0 0 M END > DB04529 > drugbank > CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 > InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1 > QCHYVJAUGVHJHX-PZIRYZLHSA-N > C59H62Cl2N8O22 > 1306.08 > 1304.3355711 > 21 > 153 > 122.09619718993508 > 0 > 18 > 0 > 0 > (1S,2R,18R,19R,22S,25R,28R,40S)-22-(carbamoylmethyl)-5,47-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid > 1.60 > -4.001943179101806 > -3.76 > 1 > 9 > 0 > 8.3409571574502 > 3.077320440564052 > 8.893086759030012 > 486.0099999999999 > 310.95390000000026 > 11 > 0 > 2.26e-01 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 > DB04529 > EXPT01304 > experimental > Desvancosaminyl vancomycin > Pseudovancomycin; Vancomycin pseudoaglycone $$$$