Showing NP-Card for Antibiotic AAD 609C1 (NP0061959)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 06:39:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 06:39:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0061959 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antibiotic AAD 609C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1R,2S,18S,19R,22R,34R,37R,40R,52R)-5,15,32,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,21,26,31,35,38,44,49,54,56,59-dodecahydroxy-22-(methylamino)-47-{[(2R,3S,4R,5R,6R)-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 609C1 is found in Kibdelosporangium aridum subsp. largum (SK&F AAD-609). Based on a literature review very few articles have been published on (1R,2S,18S,19R,22R,34R,37R,40R,52R)-5,15,32,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,21,26,31,35,38,44,49,54,56,59-dodecahydroxy-22-(methylamino)-47-{[(2R,3S,4R,5R,6R)-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 NP0061959 (Antibiotic AAD 609C1)Mrv1652304282208392D 124136 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 2 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 3.7155 -7.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 -6.6175 0.0000 C 0 0 0 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 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 2 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 1 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 1 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 1 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 2 0 0 0 0 0 0 0 0 0 10.8120 1.9091 0.0000 C 0 0 1 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 1 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 2 0 0 0 0 0 0 0 0 0 14.7351 7.0384 0.0000 C 0 0 2 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 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 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 28 30 1 0 0 0 0 16 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 15 34 1 0 0 0 0 33 35 1 1 0 0 0 35 36 1 0 0 0 0 32 37 1 6 0 0 0 31 38 1 1 0 0 0 12 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 10 1 1 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 3 66 1 0 0 0 0 66 67 1 1 0 0 0 65 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 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 61 76 1 6 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 73 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 72 84 1 0 0 0 0 83 85 1 0 0 0 0 81 86 1 0 0 0 0 87 86 1 1 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 91 92 1 0 0 0 0 87 92 1 0 0 0 0 92 93 1 6 0 0 0 91 94 1 1 0 0 0 90 95 1 6 0 0 0 89 96 1 6 0 0 0 96 97 1 0 0 0 0 71 98 1 1 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 53101 1 6 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 101106 1 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 49114 1 1 0 0 0 111115 1 6 0 0 0 115116 1 0 0 0 0 110117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 108119 1 0 0 0 0 119120 1 0 0 0 0 103121 1 0 0 0 0 102122 1 0 0 0 0 5123 1 0 0 0 0 1124 1 0 0 0 0 M END 3D MOL for NP0061959 (Antibiotic AAD 609C1)RDKit 3D 212224 0 0 0 0 0 0 0 0999 V2000 -13.2366 -4.7931 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3622 -3.7624 0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1602 -4.4323 0.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3565 -5.0129 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0946 -5.4312 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9928 -5.1847 -0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8680 -4.2887 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5921 -4.9505 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6650 -5.2990 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 -5.3079 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 -5.0971 1.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2279 -4.7068 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -4.8246 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -4.2762 1.4605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -3.0046 2.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7262 -3.2580 3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -4.5284 3.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -2.7076 3.8626 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -2.2838 3.8092 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6798 -3.0894 3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 -4.0092 2.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0649 -3.1869 2.9542 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -2.4217 2.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2358 -2.0152 3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -2.9763 4.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -0.6537 3.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 0.2680 4.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3684 0.3339 6.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3322 -0.3577 6.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 1.1854 6.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 1.6481 4.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5951 2.5213 3.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 3.8500 3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5180 4.7126 3.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 4.3177 3.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 3.4629 3.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 3.9552 3.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 5.2086 2.9106 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9564 6.2096 3.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 7.4960 3.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5519 8.0449 4.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 9.3876 3.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 7.7521 1.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2370 7.7607 1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 6.6394 1.0164 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6543 6.7935 1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 5.2968 1.4498 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6874 4.9461 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 2.1391 3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 1.2924 4.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.0308 3.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -0.8084 4.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -0.2963 5.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 1.0001 5.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 1.7974 5.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 3.0682 5.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -2.6287 1.1145 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0381 -3.9552 1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 -2.1814 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -3.0443 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -2.6364 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -4.0699 -1.8083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -1.3111 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -0.4330 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 1.3882 -0.5300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -0.8426 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.8602 -1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -1.0450 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -1.8362 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -1.9451 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -1.2011 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -0.4420 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -0.3337 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 0.4986 -2.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 1.8600 -2.2781 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0302 2.5941 -1.9298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 3.8869 -1.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8065 4.7224 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 5.9941 -0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 4.6057 -2.7149 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2233 5.1902 -2.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 3.6891 -3.9114 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0487 3.4541 -4.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 2.3548 -3.5096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1890 2.5872 -3.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.0751 -4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 1.4325 -5.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 2.2582 -4.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 1.4938 -5.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 1.6303 -5.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 0.8274 -6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 0.9159 -6.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 0.0736 -7.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 -1.3767 -7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4788 -1.9668 -5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9798 -3.3822 -5.8626 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3744 -4.0663 -4.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3824 -4.2478 -7.0290 C 0 0 0 0 0 0 0 0 0 0 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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 2 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 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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 2 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 1 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 1 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 1 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 2 0 0 0 0 0 0 0 0 0 10.8120 1.9091 0.0000 C 0 0 1 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 1 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 2 0 0 0 0 0 0 0 0 0 14.7351 7.0384 0.0000 C 0 0 2 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 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 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 28 30 1 0 0 0 0 16 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 15 34 1 0 0 0 0 33 35 1 1 0 0 0 35 36 1 0 0 0 0 32 37 1 6 0 0 0 31 38 1 1 0 0 0 12 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 10 1 1 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 3 66 1 0 0 0 0 66 67 1 1 0 0 0 65 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 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 61 76 1 6 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 73 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 72 84 1 0 0 0 0 83 85 1 0 0 0 0 81 86 1 0 0 0 0 87 86 1 1 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 91 92 1 0 0 0 0 87 92 1 0 0 0 0 92 93 1 6 0 0 0 91 94 1 1 0 0 0 90 95 1 6 0 0 0 89 96 1 6 0 0 0 96 97 1 0 0 0 0 71 98 1 1 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 53101 1 6 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 101106 1 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 49114 1 1 0 0 0 111115 1 6 0 0 0 115116 1 0 0 0 0 110117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 108119 1 0 0 0 0 119120 1 0 0 0 0 103121 1 0 0 0 0 102122 1 0 0 0 0 5123 1 0 0 0 0 1124 1 0 0 0 0 M END > <DATABASE_ID> NP0061959 > <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)CCCCCCCCC(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/C83H88Cl4N8O29/c1-31(2)10-8-6-4-5-7-9-11-55(102)89-65-70(107)68(105)53(29-96)122-82(65)124-74-51-23-35-24-52(74)120-73-43(85)20-36(21-44(73)86)67(104)64-80(115)93-62(81(116)117)40-25-37(98)26-50(121-83-72(109)71(108)69(106)54(30-97)123-83)56(40)39-18-32(12-15-45(39)99)59(76(111)95-64)90-77(112)60(35)91-78(113)61-41-27-38(28-47(101)57(41)87)118-49-22-33(13-16-46(49)100)58(88-3)75(110)94-63(79(114)92-61)66(103)34-14-17-48(119-51)42(84)19-34/h12-28,31,53-54,58-72,82-83,88,96-101,103-109H,4-11,29-30H2,1-3H3,(H,89,102)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,110)(H,95,111)(H,116,117)/t53-,54-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72+,82+,83+/m1/s1 > <INCHI_KEY> ZFVRJVVAOBPVHG-QNTCJNDXSA-N > <FORMULA> C83H88Cl4N8O29 > <MOLECULAR_WEIGHT> 1803.44 > <EXACT_MASS> 1800.4411296 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 212 > <JCHEM_AVERAGE_POLARIZABILITY> 173.9145340787835 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,18S,19R,22R,34R,37R,40R,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5R,6R)-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> 3.77 > <JCHEM_LOGP> 1.0453621045038965 > <ALOGPS_LOGS> -4.24 > <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> 432.13410000000016 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.04e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,18S,19R,22R,34R,37R,40R,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5R,6R)-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 NP0061959 (Antibiotic AAD 609C1)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 N UNK 0 8.982 1.068 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 8.098 -0.194 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 6.564 -0.060 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 8.749 -1.590 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.866 -2.851 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.517 -4.247 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.633 -5.508 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.284 -6.904 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.401 -8.166 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.052 -9.561 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.168 -10.823 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.819 -12.218 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.936 -13.480 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.353 -12.353 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.797 2.598 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.146 3.993 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.029 5.255 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 8.563 5.120 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 6.379 6.650 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 4.844 6.785 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 4.612 4.128 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 5.913 1.336 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 9.402 6.759 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 8.290 7.896 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.406 8.979 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.096 10.488 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 7.626 11.022 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.467 9.934 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.808 8.404 0.000 0.00 0.00 C+0 HETATM 46 Cl UNK 0 5.660 7.378 0.000 0.00 0.00 Cl+0 HETATM 47 C UNK 0 7.997 12.569 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 6.619 13.257 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 9.016 13.800 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.524 13.376 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 10.396 11.841 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 12.077 13.545 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 13.594 13.168 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 13.786 11.617 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 15.317 11.783 0.000 0.00 0.00 O+0 HETATM 56 N UNK 0 13.930 10.085 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 14.458 8.618 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 16.019 8.839 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 16.472 7.367 0.000 0.00 0.00 O+0 HETATM 60 N UNK 0 17.411 9.523 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 18.950 9.245 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 19.095 7.689 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 17.662 7.126 0.000 0.00 0.00 O+0 HETATM 64 N UNK 0 20.044 6.453 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 20.759 5.039 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 20.182 3.564 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 21.356 2.567 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 22.295 4.752 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 22.563 3.236 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 23.623 5.537 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 23.804 7.076 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 24.689 8.353 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 24.275 9.836 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 22.892 10.608 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 21.617 9.700 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 20.161 10.276 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 20.030 11.837 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 21.268 12.775 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 22.687 12.155 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 23.917 13.082 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 25.352 10.937 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 26.843 10.555 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 27.258 9.071 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 26.181 7.971 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 28.750 8.689 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 24.937 12.420 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 26.014 13.521 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 25.599 15.004 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 26.676 16.105 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 28.168 15.722 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 28.583 14.239 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 27.506 13.138 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 27.920 11.655 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 30.074 13.857 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 29.245 16.823 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 26.261 17.588 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 27.338 18.688 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 25.244 6.531 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 26.437 7.506 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 25.493 5.011 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 15.013 13.870 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 16.354 13.072 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 17.724 13.788 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 17.788 15.334 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 16.477 16.177 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 15.107 15.420 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 16.336 17.742 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 15.066 18.676 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 13.656 17.994 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 12.334 18.820 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 11.016 17.954 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 10.209 16.625 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 11.493 15.774 0.000 0.00 0.00 O+0 HETATM 114 N UNK 0 9.287 15.344 0.000 0.00 0.00 N+0 HETATM 115 N UNK 0 9.908 19.023 0.000 0.00 0.00 N+0 HETATM 116 C UNK 0 8.428 18.598 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 12.439 20.376 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 13.819 21.084 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 15.120 20.237 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 16.487 20.947 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 19.025 12.964 0.000 0.00 0.00 O+0 HETATM 122 Cl UNK 0 16.311 11.533 0.000 0.00 0.00 Cl+0 HETATM 123 Cl UNK 0 15.746 5.469 0.000 0.00 0.00 Cl+0 HETATM 124 Cl UNK 0 15.701 0.065 0.000 0.00 0.00 Cl+0 CONECT 1 2 6 124 CONECT 2 1 3 CONECT 3 2 4 66 CONECT 4 3 5 CONECT 5 4 6 123 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 13 CONECT 9 8 10 CONECT 10 9 11 57 CONECT 11 10 12 CONECT 12 11 13 39 CONECT 13 12 8 14 CONECT 14 13 15 CONECT 15 14 16 34 CONECT 16 15 17 31 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 16 32 38 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 15 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 CONECT 38 31 CONECT 39 12 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 47 CONECT 44 43 45 CONECT 45 44 40 46 CONECT 46 45 CONECT 47 43 48 49 CONECT 48 47 CONECT 49 47 50 114 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 101 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 10 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 76 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 68 CONECT 66 65 3 67 CONECT 67 66 CONECT 68 65 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 98 CONECT 72 71 73 84 CONECT 73 72 74 81 CONECT 74 73 75 79 CONECT 75 74 76 CONECT 76 75 61 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 74 80 CONECT 80 79 CONECT 81 73 82 86 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 72 CONECT 85 83 CONECT 86 81 87 CONECT 87 86 88 92 CONECT 88 87 89 CONECT 89 88 90 96 CONECT 90 89 91 95 CONECT 91 90 92 94 CONECT 92 91 87 93 CONECT 93 92 CONECT 94 91 CONECT 95 90 CONECT 96 89 97 CONECT 97 96 CONECT 98 71 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 53 102 106 CONECT 102 101 103 122 CONECT 103 102 104 121 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 101 CONECT 107 105 108 CONECT 108 107 109 119 CONECT 109 108 110 CONECT 110 109 111 117 CONECT 111 110 112 115 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 49 CONECT 115 111 116 CONECT 116 115 CONECT 117 110 118 CONECT 118 117 119 CONECT 119 118 108 120 CONECT 120 119 CONECT 121 103 CONECT 122 102 CONECT 123 5 CONECT 124 1 MASTER 0 0 0 0 0 0 0 0 124 0 272 0 END SMILES for NP0061959 (Antibiotic AAD 609C1)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)CCCCCCCCC(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 NP0061959 (Antibiotic AAD 609C1)InChI=1S/C83H88Cl4N8O29/c1-31(2)10-8-6-4-5-7-9-11-55(102)89-65-70(107)68(105)53(29-96)122-82(65)124-74-51-23-35-24-52(74)120-73-43(85)20-36(21-44(73)86)67(104)64-80(115)93-62(81(116)117)40-25-37(98)26-50(121-83-72(109)71(108)69(106)54(30-97)123-83)56(40)39-18-32(12-15-45(39)99)59(76(111)95-64)90-77(112)60(35)91-78(113)61-41-27-38(28-47(101)57(41)87)118-49-22-33(13-16-46(49)100)58(88-3)75(110)94-63(79(114)92-61)66(103)34-14-17-48(119-51)42(84)19-34/h12-28,31,53-54,58-72,82-83,88,96-101,103-109H,4-11,29-30H2,1-3H3,(H,89,102)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,110)(H,95,111)(H,116,117)/t53-,54-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72+,82+,83+/m1/s1 3D Structure for NP0061959 (Antibiotic AAD 609C1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C83H88Cl4N8O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1803.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1800.44113 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,18S,19R,22R,34R,37R,40R,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5R,6R)-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 | (1R,2S,18S,19R,22R,34R,37R,40R,52R)-5,32,63,65-tetrachloro-64-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanamido)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5R,6R)-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)CCCCCCCCC(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/C83H88Cl4N8O29/c1-31(2)10-8-6-4-5-7-9-11-55(102)89-65-70(107)68(105)53(29-96)122-82(65)124-74-51-23-35-24-52(74)120-73-43(85)20-36(21-44(73)86)67(104)64-80(115)93-62(81(116)117)40-25-37(98)26-50(121-83-72(109)71(108)69(106)54(30-97)123-83)56(40)39-18-32(12-15-45(39)99)59(76(111)95-64)90-77(112)60(35)91-78(113)61-41-27-38(28-47(101)57(41)87)118-49-22-33(13-16-46(49)100)58(88-3)75(110)94-63(79(114)92-61)66(103)34-14-17-48(119-51)42(84)19-34/h12-28,31,53-54,58-72,82-83,88,96-101,103-109H,4-11,29-30H2,1-3H3,(H,89,102)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,110)(H,95,111)(H,116,117)/t53-,54-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72+,82+,83+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZFVRJVVAOBPVHG-QNTCJNDXSA-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 | 162849472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |