Showing NP-Card for Chaxamycin B (NP0010016)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:40:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:04:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chaxamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chaxamycin B is found in Streptomyces. It was first documented in 2011 (PMID: 21553813). Based on a literature review very few articles have been published on (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010016 (Chaxamycin B)Mrv1652307012121303D 90 92 0 0 0 0 999 V2000 2.4460 0.9675 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 1.2057 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 2.1634 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 3.1408 2.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 4.5453 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 4.9197 3.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 5.5196 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 5.8019 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 5.5857 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 4.3842 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 3.3143 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2497 3.7852 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 2.4296 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3282 2.9507 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 1.0389 0.6953 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0513 0.3331 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 0.1907 -0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2956 0.5925 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -1.2972 -0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6680 -1.9758 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -1.8681 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0423 -1.7143 -1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -3.3225 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9486 -3.7569 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -3.8763 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5298 -4.0657 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -3.0681 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -2.9849 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -3.8135 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -3.2657 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -3.9157 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -2.1235 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.1038 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -0.9239 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.8162 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -1.7673 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.1948 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.2692 -4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.1175 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.0501 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.0396 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 0.1481 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -0.6252 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 2.1097 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 2.9235 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.4772 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.1762 3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 1.8083 4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 2.8909 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 6.0415 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 6.3096 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 6.4511 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 4.2297 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 2.6327 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 3.0116 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 4.7237 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 3.9257 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 2.3391 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 3.4085 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.1360 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -0.3346 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 1.0612 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.2359 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.3794 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.7054 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -1.4781 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -2.3305 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 -2.7126 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.1665 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.2311 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -2.5572 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -3.8130 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -3.7443 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -4.7903 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -3.1341 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -4.9222 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -4.9590 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -2.1270 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -3.8895 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -2.1115 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -2.8612 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -4.9090 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -3.6161 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -4.9910 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -3.5167 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -2.5359 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -0.5923 -4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 0.2411 -4.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 1.2453 -4.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9287 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 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 40 44 1 0 0 0 0 44 45 2 0 0 0 0 42 2 1 0 0 0 0 44 3 1 0 0 0 0 41 34 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 1 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 6 0 0 0 14 59 1 0 0 0 0 15 60 1 1 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 6 0 0 0 18 65 1 0 0 0 0 19 66 1 1 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 1 0 0 0 22 71 1 0 0 0 0 23 72 1 6 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 1 0 0 0 26 77 1 0 0 0 0 27 78 1 6 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 M END 3D MOL for NP0010016 (Chaxamycin B)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 2.4460 0.9675 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 1.2057 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 2.1634 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 3.1408 2.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 4.5453 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 4.9197 3.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 5.5196 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 5.8019 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 5.5857 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 4.3842 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 3.3143 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2497 3.7852 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 2.4296 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3282 2.9507 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 1.0389 0.6953 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0513 0.3331 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 0.1907 -0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2956 0.5925 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -1.2972 -0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6680 -1.9758 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -1.8681 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0423 -1.7143 -1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -3.3225 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9486 -3.7569 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -3.8763 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5298 -4.0657 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -3.0681 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -2.9849 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -3.8135 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -3.2657 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -3.9157 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -2.1235 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.1038 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -0.9239 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.8162 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -1.7673 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.1948 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.2692 -4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.1175 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.0501 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.0396 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 0.1481 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -0.6252 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 2.1097 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 2.9235 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.4772 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.1762 3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 1.8083 4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 2.8909 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 6.0415 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 6.3096 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 6.4511 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 4.2297 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 2.6327 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 3.0116 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 4.7237 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 3.9257 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 2.3391 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 3.4085 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.1360 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -0.3346 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 1.0612 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.2359 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.3794 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.7054 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -1.4781 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -2.3305 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 -2.7126 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.1665 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.2311 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -2.5572 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -3.8130 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -3.7443 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -4.7903 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -3.1341 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -4.9222 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -4.9590 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -2.1270 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -3.8895 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -2.1115 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -2.8612 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -4.9090 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -3.6161 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -4.9910 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -3.5167 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -2.5359 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -0.5923 -4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 0.2411 -4.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 1.2453 -4.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9287 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 40 44 1 0 44 45 2 0 42 2 1 0 44 3 1 0 41 34 1 0 1 46 1 0 1 47 1 0 1 48 1 0 4 49 1 0 7 50 1 0 8 51 1 0 9 52 1 0 10 53 1 0 11 54 1 1 12 55 1 0 12 56 1 0 12 57 1 0 13 58 1 6 14 59 1 0 15 60 1 1 16 61 1 0 16 62 1 0 16 63 1 0 17 64 1 6 18 65 1 0 19 66 1 1 20 67 1 0 20 68 1 0 20 69 1 0 21 70 1 1 22 71 1 0 23 72 1 6 24 73 1 0 24 74 1 0 24 75 1 0 25 76 1 1 26 77 1 0 27 78 1 6 28 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 31 83 1 0 31 84 1 0 31 85 1 0 36 86 1 0 38 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 M END 3D SDF for NP0010016 (Chaxamycin B)Mrv1652307012121303D 90 92 0 0 0 0 999 V2000 2.4460 0.9675 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 1.2057 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 2.1634 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 3.1408 2.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 4.5453 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 4.9197 3.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 5.5196 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 5.8019 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 5.5857 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 4.3842 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 3.3143 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2497 3.7852 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 2.4296 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3282 2.9507 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 1.0389 0.6953 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0513 0.3331 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 0.1907 -0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2956 0.5925 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -1.2972 -0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6680 -1.9758 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -1.8681 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0423 -1.7143 -1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -3.3225 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9486 -3.7569 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -3.8763 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5298 -4.0657 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -3.0681 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -2.9849 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -3.8135 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -3.2657 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -3.9157 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -2.1235 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.1038 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -0.9239 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.8162 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -1.7673 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.1948 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.2692 -4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.1175 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.0501 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.0396 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 0.1481 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -0.6252 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 2.1097 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 2.9235 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.4772 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.1762 3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 1.8083 4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 2.8909 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 6.0415 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 6.3096 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 6.4511 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 4.2297 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 2.6327 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 3.0116 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 4.7237 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 3.9257 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 2.3391 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 3.4085 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.1360 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -0.3346 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 1.0612 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.2359 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.3794 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.7054 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -1.4781 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -2.3305 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 -2.7126 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.1665 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.2311 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -2.5572 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -3.8130 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -3.7443 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -4.7903 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -3.1341 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -4.9222 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -4.9590 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -2.1270 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -3.8895 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -2.1115 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -2.8612 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -4.9090 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -3.6161 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -4.9910 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -3.5167 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -2.5359 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -0.5923 -4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 0.2411 -4.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 1.2453 -4.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9287 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 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 40 44 1 0 0 0 0 44 45 2 0 0 0 0 42 2 1 0 0 0 0 44 3 1 0 0 0 0 41 34 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 1 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 6 0 0 0 14 59 1 0 0 0 0 15 60 1 1 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 6 0 0 0 18 65 1 0 0 0 0 19 66 1 1 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 1 0 0 0 22 71 1 0 0 0 0 23 72 1 6 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 1 0 0 0 26 77 1 0 0 0 0 27 78 1 6 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 M END > <DATABASE_ID> NP0010016 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])=C(C3=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9-,12-10-,17-13-/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 > <INCHI_KEY> YIELQFCSZNNHLS-BHQVCLIPSA-N > <FORMULA> C35H45NO9 > <MOLECULAR_WEIGHT> 623.743 > <EXACT_MASS> 623.309432033 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 65.83219578780398 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone > <ALOGPS_LOGP> 2.82 > <JCHEM_LOGP> 3.2299171600000025 > <ALOGPS_LOGS> -4.35 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.778588812658828 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.496775732237177 > <JCHEM_PKA_STRONGEST_BASIC> -2.985571235080691 > <JCHEM_POLAR_SURFACE_AREA> 181.45999999999998 > <JCHEM_REFRACTIVITY> 175.49640000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.78e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010016 (Chaxamycin B)RDKit 3D 90 92 0 0 0 0 0 0 0 0999 V2000 2.4460 0.9675 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 1.2057 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 2.1634 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 3.1408 2.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 4.5453 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 4.9197 3.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 5.5196 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 5.8019 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 5.5857 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 4.3842 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 3.3143 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2497 3.7852 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 2.4296 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3282 2.9507 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 1.0389 0.6953 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0513 0.3331 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 0.1907 -0.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2956 0.5925 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -1.2972 -0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6680 -1.9758 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -1.8681 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0423 -1.7143 -1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -3.3225 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9486 -3.7569 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -3.8763 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5298 -4.0657 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -3.0681 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -2.9849 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -3.8135 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -3.2657 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -3.9157 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -2.1235 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.1038 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -0.9239 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.8162 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -1.7673 -3.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.1948 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.2692 -4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 1.1175 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.0501 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.0396 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 0.1481 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -0.6252 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 2.1097 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 2.9235 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.4772 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.1762 3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 1.8083 4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 2.8909 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 6.0415 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 6.3096 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 6.4511 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 4.2297 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 2.6327 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 3.0116 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 4.7237 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 3.9257 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 2.3391 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 3.4085 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.1360 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -0.3346 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 1.0612 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.2359 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.3794 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.7054 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -1.4781 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -2.3305 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 -2.7126 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.1665 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.2311 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -2.5572 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -3.8130 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -3.7443 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -4.7903 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -3.1341 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -4.9222 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -4.9590 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 -2.1270 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -3.8895 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -2.1115 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -2.8612 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -4.9090 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -3.6161 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -4.9910 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -3.5167 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -2.5359 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -0.5923 -4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 0.2411 -4.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 1.2453 -4.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9287 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 40 44 1 0 44 45 2 0 42 2 1 0 44 3 1 0 41 34 1 0 1 46 1 0 1 47 1 0 1 48 1 0 4 49 1 0 7 50 1 0 8 51 1 0 9 52 1 0 10 53 1 0 11 54 1 1 12 55 1 0 12 56 1 0 12 57 1 0 13 58 1 6 14 59 1 0 15 60 1 1 16 61 1 0 16 62 1 0 16 63 1 0 17 64 1 6 18 65 1 0 19 66 1 1 20 67 1 0 20 68 1 0 20 69 1 0 21 70 1 1 22 71 1 0 23 72 1 6 24 73 1 0 24 74 1 0 24 75 1 0 25 76 1 1 26 77 1 0 27 78 1 6 28 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 31 83 1 0 31 84 1 0 31 85 1 0 36 86 1 0 38 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 M END PDB for NP0010016 (Chaxamycin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.446 0.968 3.549 0.00 0.00 C+0 HETATM 2 C UNK 0 2.052 1.206 2.074 0.00 0.00 C+0 HETATM 3 C UNK 0 1.360 2.163 1.454 0.00 0.00 C+0 HETATM 4 N UNK 0 0.450 3.141 2.124 0.00 0.00 N+0 HETATM 5 C UNK 0 0.680 4.545 2.254 0.00 0.00 C+0 HETATM 6 O UNK 0 0.940 4.920 3.479 0.00 0.00 O+0 HETATM 7 C UNK 0 0.644 5.520 1.163 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.478 5.802 0.520 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.829 5.586 0.934 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.357 4.384 1.084 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.249 3.314 0.099 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.250 3.785 -1.333 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.470 2.430 0.258 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.328 2.951 1.206 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.985 1.039 0.695 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.051 0.333 1.492 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.546 0.191 -0.477 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.296 0.593 -0.878 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.612 -1.297 -0.194 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.668 -1.976 -1.040 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.225 -1.868 -0.455 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.042 -1.714 -1.854 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.144 -3.322 -0.159 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.949 -3.757 1.044 0.00 0.00 C+0 HETATM 25 C UNK 0 0.216 -3.876 -0.259 0.00 0.00 C+0 HETATM 26 O UNK 0 0.530 -4.066 -1.619 0.00 0.00 O+0 HETATM 27 C UNK 0 1.320 -3.068 0.424 0.00 0.00 C+0 HETATM 28 C UNK 0 0.946 -2.985 1.886 0.00 0.00 C+0 HETATM 29 C UNK 0 2.578 -3.813 0.233 0.00 0.00 C+0 HETATM 30 C UNK 0 3.765 -3.266 0.233 0.00 0.00 C+0 HETATM 31 C UNK 0 4.833 -3.916 1.131 0.00 0.00 C+0 HETATM 32 C UNK 0 4.090 -2.123 -0.562 0.00 0.00 C+0 HETATM 33 O UNK 0 5.315 -2.104 -0.994 0.00 0.00 O+0 HETATM 34 C UNK 0 3.355 -0.924 -1.020 0.00 0.00 C+0 HETATM 35 C UNK 0 3.218 -0.816 -2.412 0.00 0.00 C+0 HETATM 36 O UNK 0 3.787 -1.767 -3.293 0.00 0.00 O+0 HETATM 37 C UNK 0 2.537 0.195 -3.037 0.00 0.00 C+0 HETATM 38 C UNK 0 2.417 0.269 -4.519 0.00 0.00 C+0 HETATM 39 C UNK 0 1.980 1.117 -2.202 0.00 0.00 C+0 HETATM 40 C UNK 0 2.090 1.050 -0.819 0.00 0.00 C+0 HETATM 41 C UNK 0 2.780 0.040 -0.173 0.00 0.00 C+0 HETATM 42 C UNK 0 2.746 0.148 1.262 0.00 0.00 C+0 HETATM 43 O UNK 0 3.294 -0.625 2.172 0.00 0.00 O+0 HETATM 44 C UNK 0 1.384 2.110 -0.017 0.00 0.00 C+0 HETATM 45 O UNK 0 0.843 2.924 -0.901 0.00 0.00 O+0 HETATM 46 H UNK 0 3.485 0.477 3.572 0.00 0.00 H+0 HETATM 47 H UNK 0 1.816 0.176 3.994 0.00 0.00 H+0 HETATM 48 H UNK 0 2.630 1.808 4.177 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.521 2.891 2.620 0.00 0.00 H+0 HETATM 50 H UNK 0 1.604 6.042 0.873 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.295 6.310 -0.459 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.529 6.451 1.158 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.911 4.230 2.032 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.422 2.633 0.230 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.874 3.012 -2.012 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.724 4.724 -1.500 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.334 3.926 -1.621 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.029 2.339 -0.699 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.110 3.409 0.788 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.088 1.136 1.354 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.672 -0.335 0.874 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.745 1.061 1.966 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.574 -0.236 2.312 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.266 0.379 -1.332 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.229 0.705 -1.857 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.824 -1.478 0.879 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.520 -2.330 -0.431 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.266 -2.713 -1.743 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.110 -1.167 -1.696 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.507 -1.231 0.042 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.143 -2.557 -2.333 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.720 -3.813 -1.032 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.028 -3.744 0.765 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.637 -4.790 1.297 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.851 -3.134 1.926 0.00 0.00 H+0 HETATM 76 H UNK 0 0.192 -4.922 0.158 0.00 0.00 H+0 HETATM 77 H UNK 0 0.306 -4.959 -1.942 0.00 0.00 H+0 HETATM 78 H UNK 0 1.365 -2.127 -0.110 0.00 0.00 H+0 HETATM 79 H UNK 0 0.372 -3.890 2.145 0.00 0.00 H+0 HETATM 80 H UNK 0 0.305 -2.111 2.049 0.00 0.00 H+0 HETATM 81 H UNK 0 1.837 -2.861 2.539 0.00 0.00 H+0 HETATM 82 H UNK 0 2.485 -4.909 0.105 0.00 0.00 H+0 HETATM 83 H UNK 0 5.841 -3.616 0.725 0.00 0.00 H+0 HETATM 84 H UNK 0 4.750 -4.991 1.015 0.00 0.00 H+0 HETATM 85 H UNK 0 4.777 -3.517 2.154 0.00 0.00 H+0 HETATM 86 H UNK 0 4.271 -2.536 -2.891 0.00 0.00 H+0 HETATM 87 H UNK 0 1.869 -0.592 -4.934 0.00 0.00 H+0 HETATM 88 H UNK 0 3.471 0.241 -4.919 0.00 0.00 H+0 HETATM 89 H UNK 0 2.007 1.245 -4.787 0.00 0.00 H+0 HETATM 90 H UNK 0 1.432 1.929 -2.717 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 42 CONECT 3 2 4 44 CONECT 4 3 5 49 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 50 CONECT 8 7 9 51 CONECT 9 8 10 52 CONECT 10 9 11 53 CONECT 11 10 12 13 54 CONECT 12 11 55 56 57 CONECT 13 11 14 15 58 CONECT 14 13 59 CONECT 15 13 16 17 60 CONECT 16 15 61 62 63 CONECT 17 15 18 19 64 CONECT 18 17 65 CONECT 19 17 20 21 66 CONECT 20 19 67 68 69 CONECT 21 19 22 23 70 CONECT 22 21 71 CONECT 23 21 24 25 72 CONECT 24 23 73 74 75 CONECT 25 23 26 27 76 CONECT 26 25 77 CONECT 27 25 28 29 78 CONECT 28 27 79 80 81 CONECT 29 27 30 82 CONECT 30 29 31 32 CONECT 31 30 83 84 85 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 41 CONECT 35 34 36 37 CONECT 36 35 86 CONECT 37 35 38 39 CONECT 38 37 87 88 89 CONECT 39 37 40 90 CONECT 40 39 41 44 CONECT 41 40 42 34 CONECT 42 41 43 2 CONECT 43 42 CONECT 44 40 45 3 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 4 CONECT 50 7 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 11 CONECT 55 12 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 14 CONECT 60 15 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 20 CONECT 68 20 CONECT 69 20 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 24 CONECT 74 24 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 28 CONECT 80 28 CONECT 81 28 CONECT 82 29 CONECT 83 31 CONECT 84 31 CONECT 85 31 CONECT 86 36 CONECT 87 38 CONECT 88 38 CONECT 89 38 CONECT 90 39 MASTER 0 0 0 0 0 0 0 0 90 0 184 0 END SMILES for NP0010016 (Chaxamycin B)[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])=C(C3=O)C([H])([H])[H] INCHI for NP0010016 (Chaxamycin B)InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9-,12-10-,17-13-/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 3D Structure for NP0010016 (Chaxamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H45NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 623.7430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 623.30943 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1\C=C/C=C\C(=O)NC2=C(C)C(=O)C3=C(C(O)=C(C)C=C3C2=O)C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9-,12-10-,17-13-/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YIELQFCSZNNHLS-BHQVCLIPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000253 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 79715923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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