Showing NP-Card for Antibiotic AAD 609B (NP0061958)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 06:38:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 06:38:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0061958 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antibiotic AAD 609B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1S,2R,18R,19R,22R,34S,37S,40S,52R)-5,15,32,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxy-9-methyldecylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,21,26,31,35,38,44,49,54,56,59-dodecahydroxy-22-(methylamino)-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Antibiotic AAD 609B is found in Kibdelosporangium aridum subsp. largum (SK&F AAD-609). Based on a literature review very few articles have been published on (1S,2R,18R,19R,22R,34S,37S,40S,52R)-5,15,32,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxy-9-methyldecylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,21,26,31,35,38,44,49,54,56,59-dodecahydroxy-22-(methylamino)-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0061958 (Antibiotic AAD 609B)Mrv1652304282208392D 123135 0 0 1 0 999 V2000 8.8187 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6558 0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0859 1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8296 2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 1.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 3.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 3.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 1.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 1.9954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4630 1.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6411 1.3915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2925 2.1393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7657 2.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5876 2.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 3.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 3.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 2.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -2.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 -2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 -4.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -5.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -5.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 -6.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -5.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 3.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 4.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 5.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 5.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 5.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 4.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 3.9524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 6.7332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5461 7.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 7.3928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6379 7.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 6.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4697 7.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 7.0544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3853 6.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2054 6.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 5.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 4.6170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5815 4.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8241 3.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3275 5.1016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 4.9525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2297 4.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 3.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7381 3.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1212 2.6996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8120 1.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4407 1.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9438 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0871 1.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6550 2.9662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7522 3.7909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2265 4.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0042 5.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2638 5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5808 5.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 5.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7304 6.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3938 6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1535 6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8125 7.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5812 5.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3804 5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6026 4.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0256 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4018 4.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3590 6.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9360 7.2432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7137 8.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2907 8.6274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0899 8.4226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3121 7.6281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7351 7.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9573 6.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1113 7.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6668 9.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0685 9.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6454 10.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5238 3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1625 4.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6567 2.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0427 7.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7609 7.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 7.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 8.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8270 8.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0929 8.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7516 9.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 10.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 9.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 10.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 9.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4692 8.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 8.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 8.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 10.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 9.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 10.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 11.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 10.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8321 11.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1919 6.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7380 6.1782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 2.9299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 0.0348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 18 23 1 6 0 0 0 17 24 1 1 0 0 0 16 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 12 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 42 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 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 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 10 1 6 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 63 1 6 0 0 0 64 65 1 0 0 0 0 3 65 1 0 0 0 0 65 66 1 6 0 0 0 64 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 60 75 1 1 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 73 78 1 0 0 0 0 78 79 1 0 0 0 0 72 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 71 83 1 0 0 0 0 82 84 1 0 0 0 0 80 85 1 0 0 0 0 86 85 1 1 0 0 0 86 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 90 91 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 1 0 0 0 90 93 1 6 0 0 0 89 94 1 6 0 0 0 88 95 1 1 0 0 0 95 96 1 0 0 0 0 70 97 1 1 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 52100 1 1 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 100105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 48113 1 1 0 0 0 110114 1 6 0 0 0 114115 1 0 0 0 0 109116 2 0 0 0 0 116117 1 0 0 0 0 117118 2 0 0 0 0 107118 1 0 0 0 0 118119 1 0 0 0 0 102120 1 0 0 0 0 101121 1 0 0 0 0 5122 1 0 0 0 0 1123 1 0 0 0 0 M END 3D MOL for NP0061958 (Antibiotic AAD 609B)RDKit 3D 209221 0 0 0 0 0 0 0 0999 V2000 -6.3030 -2.5101 6.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 -3.8823 6.5082 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 -4.7594 5.7988 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7635 -4.7052 4.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 -5.2590 4.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 -4.2402 3.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 -2.9355 2.7566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9553 -2.9802 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -4.0947 0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -2.0883 0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 -1.6652 1.2137 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7487 -1.2051 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 -1.4288 0.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -0.6773 -1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 0.6819 -1.5449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9384 0.9392 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 1.2898 -3.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 0.9232 -1.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.2014 -0.9163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9926 1.0286 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 2.2807 -0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 0.6946 0.8755 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -0.2810 1.8769 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4632 -1.5805 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -1.6251 2.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -2.8232 1.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -3.2127 1.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9177 -3.6636 2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -3.8854 3.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2993 -3.8519 2.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 -4.1389 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5261 -5.1489 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 -5.9612 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8858 -6.9947 -0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 -5.7921 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 -4.7882 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -4.5941 -3.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 -5.0510 -4.7946 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8602 -5.3605 -4.9184 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1685 -5.1770 -6.2705 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6292 -5.4652 -6.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3677 -4.5207 -5.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 -5.9023 -7.2406 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4077 -5.2155 -8.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8716 -6.0332 -6.9039 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0962 -4.9659 -7.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 -6.2124 -5.3707 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4598 -7.4251 -5.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 -3.9590 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -3.0293 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.7049 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -1.1059 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -1.8126 -2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -3.1260 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -3.7455 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -5.0492 -2.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 0.2912 3.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0885 -0.7035 4.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 1.2334 3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 2.4338 2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 3.2604 2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 4.8329 1.6544 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 2.7655 2.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 1.5993 3.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 0.8068 4.4113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 0.7769 3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 3.6181 2.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 3.0357 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 2.2875 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 1.7462 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 2.0134 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 2.7695 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 3.2714 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 4.0977 2.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 5.4755 2.5620 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3241 6.0654 3.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 7.3026 3.9473 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4096 7.8331 5.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 6.9682 6.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 8.2548 2.8826 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0027 9.0893 2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 7.7084 1.6417 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9846 8.2454 1.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 6.2088 1.4956 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2810 5.7711 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 5.7638 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 6.1430 -1.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 5.2518 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 5.3208 -3.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 4.7363 -4.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 4.7715 -5.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 4.0154 -5.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 2.5745 -5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 1.7283 -6.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 1.7774 -7.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8683 0.9352 -8.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9376 1.3457 -7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 3.0321 0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7756 1.7064 1.3606 C 0 0 0 0 0 0 0 0 0 0 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0 16 18 1 0 18 19 1 0 19 52 1 0 52 53 2 0 53 54 1 0 54 55 2 0 55 56 1 0 55 50 1 0 50 51 2 0 50 49 1 0 49 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 40 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 31 27 1 0 27 26 1 0 26 24 1 0 24 25 2 0 24 23 1 0 23 22 1 0 22 20 1 0 20 21 2 0 23 57 1 0 57 58 1 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 1 0 61 63 2 0 63 67 1 0 63 64 1 0 64 65 1 0 64 66 2 0 27 28 1 0 28 30 1 0 28 29 2 0 99104 1 0 104105 1 0 104103 2 0 108114 1 0 114115 1 0 114112 2 0 112113 1 0 112111 1 0 117118 1 0 4 3 1 0 103102 1 0 118119 2 0 111110 2 0 12 11 1 0 20 19 1 0 66 59 1 0 71 72 2 0 51 52 1 0 36 49 1 0 47 38 1 0 84 75 1 0 67 68 1 0 1124 1 0 1125 1 0 1126 1 0 2127 1 0 3128 1 1 120207 1 0 121208 1 0 123209 1 0 109203 1 0 11132 1 1 10131 1 0 7130 1 1 6129 1 0 106201 1 1 107202 1 0 101199 1 0 100198 1 0 75166 1 6 77167 1 1 78168 1 0 78169 1 0 79170 1 0 80171 1 1 81172 1 0 82173 1 6 83174 1 0 84175 1 6 85176 1 0 88177 1 0 88178 1 0 89179 1 0 89180 1 0 90181 1 0 90182 1 0 91183 1 0 91184 1 0 92185 1 0 92186 1 0 93187 1 0 93188 1 0 94189 1 0 94190 1 0 95191 1 6 96192 1 0 96193 1 0 96194 1 0 97195 1 0 97196 1 0 97197 1 0 69164 1 0 71165 1 0 15134 1 6 14133 1 0 18135 1 0 19136 1 1 53157 1 0 54158 1 0 56159 1 0 51156 1 0 32142 1 0 34143 1 0 35144 1 0 38145 1 6 40146 1 6 41147 1 0 41148 1 0 42149 1 0 43150 1 6 44151 1 0 45152 1 6 46153 1 0 47154 1 1 48155 1 0 27140 1 6 26139 1 0 23138 1 1 22137 1 0 57160 1 1 58161 1 0 60162 1 0 66163 1 0 30141 1 0 103200 1 0 113205 1 0 111204 1 0 118206 1 0 M END 3D SDF for NP0061958 (Antibiotic AAD 609B)Mrv1652304282208392D 123135 0 0 1 0 999 V2000 8.8187 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6558 0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0859 1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8296 2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 1.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 3.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 3.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 1.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 1.9954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4630 1.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6411 1.3915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2925 2.1393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7657 2.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5876 2.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 3.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 3.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 2.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -0.8516 0.0000 C 0 0 0 0 0 0 0 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0 0 0 5.5695 6.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4697 7.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 7.0544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3853 6.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2054 6.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 5.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 4.6170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5815 4.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8241 3.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3275 5.1016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 4.9525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2297 4.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 3.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7381 3.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1212 2.6996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8120 1.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4407 1.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9438 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0871 1.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6550 2.9662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7522 3.7909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2265 4.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0042 5.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2638 5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5808 5.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 5.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7304 6.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3938 6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1535 6.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8125 7.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5812 5.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3804 5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6026 4.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0256 4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4018 4.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3590 6.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9360 7.2432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7137 8.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2907 8.6274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0899 8.4226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3121 7.6281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7351 7.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9573 6.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1113 7.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6668 9.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0685 9.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6454 10.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5238 3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1625 4.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6567 2.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0427 7.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7609 7.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4951 7.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 8.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8270 8.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0929 8.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7516 9.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0710 10.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 9.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 10.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9016 9.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4692 8.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 8.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 8.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 10.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 9.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 10.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 11.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 10.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8321 11.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1919 6.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7380 6.1782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 2.9299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 0.0348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 18 23 1 6 0 0 0 17 24 1 1 0 0 0 16 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 12 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 42 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 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 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 10 1 6 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 63 1 6 0 0 0 64 65 1 0 0 0 0 3 65 1 0 0 0 0 65 66 1 6 0 0 0 64 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 60 75 1 1 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 73 78 1 0 0 0 0 78 79 1 0 0 0 0 72 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 71 83 1 0 0 0 0 82 84 1 0 0 0 0 80 85 1 0 0 0 0 86 85 1 1 0 0 0 86 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 90 91 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 1 0 0 0 90 93 1 6 0 0 0 89 94 1 6 0 0 0 88 95 1 1 0 0 0 95 96 1 0 0 0 0 70 97 1 1 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 52100 1 1 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 100105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 48113 1 1 0 0 0 110114 1 6 0 0 0 114115 1 0 0 0 0 109116 2 0 0 0 0 116117 1 0 0 0 0 117118 2 0 0 0 0 107118 1 0 0 0 0 118119 1 0 0 0 0 102120 1 0 0 0 0 101121 1 0 0 0 0 5122 1 0 0 0 0 1123 1 0 0 0 0 M END > <DATABASE_ID> NP0061958 > <DATABASE_NAME> NP-MRD > <SMILES> CN[C@@H]1C2=CC=C(O)C(OC3=CC([C@@H]4NC(=O)[C@H](NC1=O)[C@H](O)C1=CC=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)CCCCCCCC(C)C)C6=CC(=C5)[C@H](NC4=O)C(=O)N[C@H]4C5=CC=C(O)C(=C5)C5=C(C=C(O)C=C5O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](NC(=O)[C@@H](NC4=O)[C@H](O)C4=CC(Cl)=C(O6)C(Cl)=C4)C(O)=O)C(Cl)=C1)=C(Cl)C(O)=C3)=C2 > <INCHI_IDENTIFIER> InChI=1S/C82H86Cl4N8O29/c1-30(2)9-7-5-4-6-8-10-54(101)88-64-69(106)67(104)52(28-95)121-81(64)123-73-50-22-34-23-51(73)119-72-42(84)19-35(20-43(72)85)66(103)63-79(114)92-61(80(115)116)39-24-36(97)25-49(120-82-71(108)70(107)68(105)53(29-96)122-82)55(39)38-17-31(11-14-44(38)98)58(75(110)94-63)89-76(111)59(34)90-77(112)60-40-26-37(27-46(100)56(40)86)117-48-21-32(12-15-45(48)99)57(87-3)74(109)93-62(78(113)91-60)65(102)33-13-16-47(118-50)41(83)18-33/h11-27,30,52-53,57-71,81-82,87,95-100,102-108H,4-10,28-29H2,1-3H3,(H,88,101)(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,109)(H,94,110)(H,115,116)/t52-,53+,57-,58+,59+,60+,61-,62-,63+,64-,65-,66-,67-,68+,69-,70+,71-,81+,82+/m1/s1 > <INCHI_KEY> CZURRSIMAOVBRP-NMHNLGBVSA-N > <FORMULA> C82H86Cl4N8O29 > <MOLECULAR_WEIGHT> 1789.42 > <EXACT_MASS> 1786.4254796 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 209 > <JCHEM_AVERAGE_POLARIZABILITY> 169.9387252362339 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,18R,19R,22R,34S,37S,40S,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(9-methyldecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41,43,45(57),46(51),47,49,62,65-henicosaene-52-carboxylic acid > <ALOGPS_LOGP> 3.68 > <JCHEM_LOGP> 0.600793439503895 > <ALOGPS_LOGS> -4.19 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.047693196074805 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.147835669071068 > <JCHEM_PKA_STRONGEST_BASIC> 7.597694794536456 > <JCHEM_POLAR_SURFACE_AREA> 580.6300000000001 > <JCHEM_REFRACTIVITY> 427.53310000000016 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.17e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,18R,19R,22R,34S,37S,40S,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(9-methyldecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41,43,45(57),46(51),47,49,62,65-henicosaene-52-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0061958 (Antibiotic AAD 609B)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 16.461 1.404 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.024 1.417 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.827 2.760 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 18.021 4.091 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.482 4.117 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.653 2.785 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 14.241 3.493 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 13.175 4.674 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.024 5.972 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.437 7.412 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.878 7.516 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.927 6.262 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.632 4.852 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 10.748 3.590 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 9.214 3.725 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.331 2.463 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.797 2.598 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.146 3.993 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.029 5.255 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 8.563 5.120 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 6.379 6.650 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 4.844 6.785 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 4.612 4.128 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 5.913 1.336 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 8.982 1.068 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 8.098 -0.194 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 6.564 -0.060 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 8.749 -1.590 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.866 -2.851 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.517 -4.247 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.633 -5.508 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.284 -6.904 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.401 -8.166 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.052 -9.561 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.168 -10.823 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.819 -12.218 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.634 -10.688 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 9.402 6.759 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 8.290 7.896 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.406 8.979 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.096 10.488 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.626 11.022 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.467 9.934 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.808 8.404 0.000 0.00 0.00 C+0 HETATM 45 Cl UNK 0 5.660 7.378 0.000 0.00 0.00 Cl+0 HETATM 46 C UNK 0 7.997 12.569 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 6.619 13.257 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 9.016 13.800 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.524 13.376 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 10.396 11.841 0.000 0.00 0.00 O+0 HETATM 51 N UNK 0 12.077 13.545 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 13.594 13.168 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 13.786 11.617 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 15.317 11.783 0.000 0.00 0.00 O+0 HETATM 55 N UNK 0 13.930 10.085 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 14.458 8.618 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.019 8.839 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 16.472 7.367 0.000 0.00 0.00 O+0 HETATM 59 N UNK 0 17.411 9.523 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 18.950 9.245 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 19.095 7.689 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 17.662 7.126 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 20.044 6.453 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 20.759 5.039 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.182 3.564 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 21.356 2.567 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 22.295 4.752 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 22.563 3.236 0.000 0.00 0.00 O+0 HETATM 69 N UNK 0 23.623 5.537 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 23.804 7.076 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 24.689 8.353 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 24.275 9.836 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 22.892 10.608 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 21.617 9.700 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 20.161 10.276 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 20.030 11.837 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 21.268 12.775 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 22.687 12.155 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 23.917 13.082 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 25.352 10.937 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 26.843 10.555 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 27.258 9.071 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 26.181 7.971 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 28.750 8.689 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 24.937 12.420 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 26.014 13.521 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 25.599 15.004 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 26.676 16.105 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 28.168 15.722 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 28.583 14.239 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 27.506 13.138 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 27.920 11.655 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 30.074 13.857 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 29.245 16.823 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 26.261 17.588 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 27.338 18.688 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 25.244 6.531 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 26.437 7.506 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 25.493 5.011 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 15.013 13.870 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 16.354 13.072 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 17.724 13.788 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 17.788 15.334 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 16.477 16.177 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 15.107 15.420 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 16.336 17.742 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 15.066 18.676 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 13.656 17.994 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 12.334 18.820 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 11.016 17.954 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 10.209 16.625 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 11.493 15.774 0.000 0.00 0.00 O+0 HETATM 113 N UNK 0 9.287 15.344 0.000 0.00 0.00 N+0 HETATM 114 N UNK 0 9.908 19.023 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 8.428 18.598 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 12.439 20.376 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 13.819 21.084 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 15.120 20.237 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 16.487 20.947 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 19.025 12.964 0.000 0.00 0.00 O+0 HETATM 121 Cl UNK 0 16.311 11.533 0.000 0.00 0.00 Cl+0 HETATM 122 Cl UNK 0 15.746 5.469 0.000 0.00 0.00 Cl+0 HETATM 123 Cl UNK 0 15.701 0.065 0.000 0.00 0.00 Cl+0 CONECT 1 2 6 123 CONECT 2 1 3 CONECT 3 2 4 65 CONECT 4 3 5 CONECT 5 4 6 122 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 13 CONECT 9 8 10 CONECT 10 9 11 56 CONECT 11 10 12 CONECT 12 11 13 38 CONECT 13 12 8 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 25 CONECT 17 16 18 24 CONECT 18 17 19 23 CONECT 19 18 20 21 CONECT 20 19 15 CONECT 21 19 22 CONECT 22 21 CONECT 23 18 CONECT 24 17 CONECT 25 16 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 12 39 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 46 CONECT 43 42 44 CONECT 44 43 39 45 CONECT 45 44 CONECT 46 42 47 48 CONECT 47 46 CONECT 48 46 49 113 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 100 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 10 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 75 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 67 CONECT 65 64 3 66 CONECT 66 65 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 97 CONECT 71 70 72 83 CONECT 72 71 73 80 CONECT 73 72 74 78 CONECT 74 73 75 CONECT 75 74 60 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 73 79 CONECT 79 78 CONECT 80 72 81 85 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 71 CONECT 84 82 CONECT 85 80 86 CONECT 86 85 87 91 CONECT 87 86 88 CONECT 88 87 89 95 CONECT 89 88 90 94 CONECT 90 89 91 93 CONECT 91 90 86 92 CONECT 92 91 CONECT 93 90 CONECT 94 89 CONECT 95 88 96 CONECT 96 95 CONECT 97 70 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 52 101 105 CONECT 101 100 102 121 CONECT 102 101 103 120 CONECT 103 102 104 CONECT 104 103 105 106 CONECT 105 104 100 CONECT 106 104 107 CONECT 107 106 108 118 CONECT 108 107 109 CONECT 109 108 110 116 CONECT 110 109 111 114 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 48 CONECT 114 110 115 CONECT 115 114 CONECT 116 109 117 CONECT 117 116 118 CONECT 118 117 107 119 CONECT 119 118 CONECT 120 102 CONECT 121 101 CONECT 122 5 CONECT 123 1 MASTER 0 0 0 0 0 0 0 0 123 0 270 0 END SMILES for NP0061958 (Antibiotic AAD 609B)CN[C@@H]1C2=CC=C(O)C(OC3=CC([C@@H]4NC(=O)[C@H](NC1=O)[C@H](O)C1=CC=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)CCCCCCCC(C)C)C6=CC(=C5)[C@H](NC4=O)C(=O)N[C@H]4C5=CC=C(O)C(=C5)C5=C(C=C(O)C=C5O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](NC(=O)[C@@H](NC4=O)[C@H](O)C4=CC(Cl)=C(O6)C(Cl)=C4)C(O)=O)C(Cl)=C1)=C(Cl)C(O)=C3)=C2 INCHI for NP0061958 (Antibiotic AAD 609B)InChI=1S/C82H86Cl4N8O29/c1-30(2)9-7-5-4-6-8-10-54(101)88-64-69(106)67(104)52(28-95)121-81(64)123-73-50-22-34-23-51(73)119-72-42(84)19-35(20-43(72)85)66(103)63-79(114)92-61(80(115)116)39-24-36(97)25-49(120-82-71(108)70(107)68(105)53(29-96)122-82)55(39)38-17-31(11-14-44(38)98)58(75(110)94-63)89-76(111)59(34)90-77(112)60-40-26-37(27-46(100)56(40)86)117-48-21-32(12-15-45(48)99)57(87-3)74(109)93-62(78(113)91-60)65(102)33-13-16-47(118-50)41(83)18-33/h11-27,30,52-53,57-71,81-82,87,95-100,102-108H,4-10,28-29H2,1-3H3,(H,88,101)(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,109)(H,94,110)(H,115,116)/t52-,53+,57-,58+,59+,60+,61-,62-,63+,64-,65-,66-,67-,68+,69-,70+,71-,81+,82+/m1/s1 3D Structure for NP0061958 (Antibiotic AAD 609B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C82H86Cl4N8O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1789.4200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1786.42548 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,18R,19R,22R,34S,37S,40S,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(9-methyldecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41,43,45(57),46(51),47,49,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,18R,19R,22R,34S,37S,40S,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(9-methyldecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41,43,45(57),46(51),47,49,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN[C@@H]1C2=CC=C(O)C(OC3=CC([C@@H]4NC(=O)[C@H](NC1=O)[C@H](O)C1=CC=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)CCCCCCCC(C)C)C6=CC(=C5)[C@H](NC4=O)C(=O)N[C@H]4C5=CC=C(O)C(=C5)C5=C(C=C(O)C=C5O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](NC(=O)[C@@H](NC4=O)[C@H](O)C4=CC(Cl)=C(O6)C(Cl)=C4)C(O)=O)C(Cl)=C1)=C(Cl)C(O)=C3)=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H86Cl4N8O29/c1-30(2)9-7-5-4-6-8-10-54(101)88-64-69(106)67(104)52(28-95)121-81(64)123-73-50-22-34-23-51(73)119-72-42(84)19-35(20-43(72)85)66(103)63-79(114)92-61(80(115)116)39-24-36(97)25-49(120-82-71(108)70(107)68(105)53(29-96)122-82)55(39)38-17-31(11-14-44(38)98)58(75(110)94-63)89-76(111)59(34)90-77(112)60-40-26-37(27-46(100)56(40)86)117-48-21-32(12-15-45(48)99)57(87-3)74(109)93-62(78(113)91-60)65(102)33-13-16-47(118-50)41(83)18-33/h11-27,30,52-53,57-71,81-82,87,95-100,102-108H,4-10,28-29H2,1-3H3,(H,88,101)(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,109)(H,94,110)(H,115,116)/t52-,53+,57-,58+,59+,60+,61-,62-,63+,64-,65-,66-,67-,68+,69-,70+,71-,81+,82+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CZURRSIMAOVBRP-NMHNLGBVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 162871857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |