Showing NP-Card for Oxy-skyllamycin B (NP0351479)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-08-22 11:47:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-10-08 03:35:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351479 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4526 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oxy-skyllamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351479 (Oxy-skyllamycin B)Mrv2104 02262304582D 107114 0 0 1 0 999 V2000 22.2327 -0.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9820 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1760 0.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6206 -0.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4267 -0.4707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2345 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6773 -1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1220 -1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3160 -1.6909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5667 -2.4769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0113 -3.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2620 -3.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2053 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3727 -2.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7606 -2.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9546 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3992 -2.7352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6499 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0946 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3453 -4.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9776 -3.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5932 -2.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0379 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2318 -2.9935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9812 -2.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6765 -3.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8705 -3.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -4.0378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5658 -4.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3718 -4.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9879 -4.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7001 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5242 -5.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 -5.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3637 -6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8450 -7.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6659 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0055 -6.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5091 -3.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9537 -4.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1477 -4.2961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8970 -3.5101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0910 -3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 -2.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0885 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1791 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8800 -1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3957 -1.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2017 -2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4524 -2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5357 -3.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5924 -4.9062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8431 -5.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6491 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8998 -6.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3444 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5951 -8.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0398 -8.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5384 -7.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2877 -6.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7863 -4.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2044 -5.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6198 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2886 -3.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7039 -1.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7868 -2.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3699 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5639 0.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0086 0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2593 -0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2025 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6472 -0.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8412 -0.2013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2858 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4798 -0.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9244 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1184 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5631 -1.6798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7570 -1.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5063 -0.7179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0617 -0.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7003 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1450 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3389 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0883 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6436 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4496 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8677 -0.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5365 -1.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5905 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7844 0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2291 0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5338 1.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9518 1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9253 1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5373 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3434 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8987 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6480 1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2034 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0094 2.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2601 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7048 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9554 0.2218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5655 -0.3335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7795 -0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3716 -0.5094 0.0000 C 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 1 0 0 0 9 15 1 6 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 28 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 44 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 43 51 2 0 0 0 0 41 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 2 0 0 0 0 53 60 1 0 0 0 0 52 61 1 6 0 0 0 40 62 2 0 0 0 0 27 63 2 0 0 0 0 23 64 2 0 0 0 0 16 65 2 0 0 0 0 8 66 2 0 0 0 0 4 67 1 1 0 0 0 67 68 1 0 0 0 0 69 68 1 0 0 0 0 69 70 1 1 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 73 72 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 79 78 1 0 0 0 0 79 49 1 0 0 0 0 79 80 1 6 0 0 0 80 81 1 6 0 0 0 80 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 82 87 1 0 0 0 0 77 88 2 0 0 0 0 74 89 2 0 0 0 0 73 90 1 6 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 71 94 2 0 0 0 0 67 95 2 0 0 0 0 2 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 98103 1 0 0 0 0 104103 1 6 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 104106 1 0 0 0 0 105107 1 6 0 0 0 M END 3D SDF for NP0351479 (Oxy-skyllamycin B)
Mrv2104 02262304582D
107114 0 0 1 0 999 V2000
22.2327 -0.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9820 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1760 0.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6206 -0.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4267 -0.4707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2345 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6773 -1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1220 -1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3160 -1.6909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.5667 -2.4769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0113 -3.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2620 -3.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2053 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3727 -2.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7606 -2.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9546 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3992 -2.7352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.6499 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0946 -4.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3453 -4.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9776 -3.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5932 -2.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0379 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2318 -2.9935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9812 -2.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6765 -3.6036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8705 -3.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3151 -4.0378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5658 -4.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3718 -4.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9879 -4.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7001 -4.8673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5242 -5.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7033 -5.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3637 -6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8450 -7.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6659 -7.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0055 -6.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5091 -3.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9537 -4.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1477 -4.2961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8970 -3.5101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0910 -3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8403 -2.5482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0885 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1791 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8800 -1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3957 -1.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2017 -2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4524 -2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5357 -3.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5924 -4.9062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8431 -5.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6491 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8998 -6.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3444 -7.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5951 -8.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0398 -8.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5384 -7.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2877 -6.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7863 -4.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2044 -5.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6198 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2886 -3.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7039 -1.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7868 -2.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3699 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5639 0.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0086 0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2593 -0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2025 0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6472 -0.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8412 -0.2013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2858 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4798 -0.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9244 -1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1184 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5631 -1.6798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7570 -1.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5063 -0.7179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0617 -0.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7003 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1450 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3389 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0883 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6436 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4496 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8677 -0.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5365 -1.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5905 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7844 0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2291 0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5338 1.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9518 1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9253 1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5373 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3434 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8987 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6480 1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2034 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0094 2.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2601 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7048 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9554 0.2218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.5655 -0.3335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7795 -0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.3716 -0.5094 0.0000 C 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
4 3 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 1 0 0 0
9 15 1 6 0 0 0
15 16 1 0 0 0 0
17 16 1 0 0 0 0
17 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
30 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
28 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
44 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
43 51 2 0 0 0 0
41 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 2 0 0 0 0
53 60 1 0 0 0 0
52 61 1 6 0 0 0
40 62 2 0 0 0 0
27 63 2 0 0 0 0
23 64 2 0 0 0 0
16 65 2 0 0 0 0
8 66 2 0 0 0 0
4 67 1 1 0 0 0
67 68 1 0 0 0 0
69 68 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
73 72 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
79 78 1 0 0 0 0
79 49 1 0 0 0 0
79 80 1 6 0 0 0
80 81 1 6 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
82 87 1 0 0 0 0
77 88 2 0 0 0 0
74 89 2 0 0 0 0
73 90 1 6 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 2 0 0 0 0
71 94 2 0 0 0 0
67 95 2 0 0 0 0
2 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
98103 1 0 0 0 0
104103 1 6 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
104106 1 0 0 0 0
105107 1 6 0 0 0
M END
> <DATABASE_ID>
NP0351479
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C(C=C1)[C@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2[C@H]2O[C@H]2C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC1=O)[C@@H](O)C(C)C)[C@@H](O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C74H92N12O21/c1-36(2)31-49-66(96)84-59(60(91)37(3)4)74(104)107-39(6)56(81-53(87)29-26-41-17-12-13-21-47(41)63-40(7)106-63)69(99)77-38(5)64(94)78-51(33-55(89)90)65(95)76-35-54(88)82-58(62(93)42-18-10-9-11-19-42)73(103)86-30-16-23-52(86)68(98)83-57(61(92)43-24-27-45(105-8)28-25-43)70(100)79-50(67(97)85-72(102)71(101)80-49)32-44-34-75-48-22-15-14-20-46(44)48/h9-15,17-22,24-29,34,36-40,49-52,56-63,72,75,91-93,102H,16,23,30-33,35H2,1-8H3,(H,76,95)(H,77,99)(H,78,94)(H,79,100)(H,80,101)(H,81,87)(H,82,88)(H,83,98)(H,84,96)(H,85,97)(H,89,90)/b29-26+/t38-,39+,40-,49+,50+,51-,52-,56?,57-,58-,59?,60-,61-,62-,63-,72-/m0/s1
> <INCHI_KEY>
ZFJYTYUXQBDLDW-LQMCFLQDSA-N
> <FORMULA>
C74H92N12O21
> <MOLECULAR_WEIGHT>
1485.613
> <EXACT_MASS>
1484.64999803
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
151.25867948390567
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6R,9S,12R,15S,18R,19S,22S,25S,31S,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(S)-hydroxy(phenyl)methyl]-15-[(1S)-1-hydroxy-2-methylpropyl]-6-[(1H-indol-3-yl)methyl]-18,22-dimethyl-19-[(2E)-3-{2-[(2R,3S)-3-methyloxiran-2-yl]phenyl}prop-2-enamido]-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-tetratriacontahydro-1H-pyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]acetic acid
> <JCHEM_LOGP>
-0.762959172333331
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.839088928499011
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.887830116965015
> <JCHEM_PKA_STRONGEST_BASIC>
-4.225927155772282
> <JCHEM_POLAR_SURFACE_AREA>
493.3799999999998
> <JCHEM_REFRACTIVITY>
377.87720000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9S,12R,15S,18R,19S,22S,25S,31S,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(S)-hydroxy(phenyl)methyl]-15-[(1S)-1-hydroxy-2-methylpropyl]-6-(1H-indol-3-ylmethyl)-18,22-dimethyl-19-[(2E)-3-{2-[(2R,3S)-3-methyloxiran-2-yl]phenyl}prop-2-enamido]-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-tetracosahydropyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351479 (Oxy-skyllamycin B)HEADER PROTEIN 26-FEB-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-FEB-23 0 HETATM 1 O UNK 0 41.501 -1.207 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 41.033 0.260 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 39.528 0.589 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 38.492 -0.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 39.996 -0.879 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 41.504 -0.567 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 40.464 -2.346 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 39.428 -3.485 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 37.923 -3.156 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 38.391 -4.623 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 37.354 -5.762 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 37.822 -7.230 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 35.850 -5.434 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 39.896 -4.952 0.000 0.00 0.00 O+0 HETATM 15 N UNK 0 36.886 -4.295 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 35.382 -3.967 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 34.345 -5.106 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 34.813 -6.573 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 33.777 -7.712 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 34.245 -9.179 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 31.691 -7.084 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 32.841 -4.777 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 31.804 -5.916 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 30.299 -5.588 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 29.831 -4.121 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 29.263 -6.727 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 27.758 -6.398 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 26.722 -7.537 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 27.190 -9.004 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 28.694 -9.333 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.844 -8.308 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 31.174 -9.086 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 30.845 -10.590 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.313 -10.743 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 28.679 -12.146 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.577 -13.397 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 31.110 -13.244 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.744 -11.841 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 25.217 -7.209 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 24.180 -8.348 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 22.676 -8.019 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 22.208 -6.552 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 20.703 -6.224 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 20.235 -4.757 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 18.832 -4.123 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.001 -2.592 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.309 -2.667 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 21.272 -3.618 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 22.776 -3.946 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 23.244 -5.413 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 19.667 -7.363 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 21.639 -9.158 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 22.107 -10.625 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.612 -10.954 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 24.080 -12.421 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 23.043 -13.560 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 23.511 -15.027 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 22.474 -16.166 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 21.538 -13.231 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 21.070 -11.764 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 20.134 -8.830 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 24.648 -9.815 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 27.290 -4.931 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 32.272 -7.383 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 34.914 -2.500 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 40.669 -4.397 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 38.024 0.917 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 36.519 1.245 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 35.483 0.106 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 35.951 -1.361 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 33.978 0.435 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 32.941 -0.704 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 31.437 -0.376 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 30.400 -1.515 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 28.896 -1.186 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 27.859 -2.325 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 26.354 -1.997 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 25.318 -3.136 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 23.813 -2.807 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 23.345 -1.340 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 24.382 -0.201 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 21.841 -1.012 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 20.804 -2.151 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 19.299 -1.822 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 18.831 -0.355 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 19.868 0.784 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 21.373 0.455 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 25.886 -0.530 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 30.868 -2.982 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 30.969 1.091 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 29.464 1.420 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 28.428 0.281 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 28.996 2.887 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 33.510 1.902 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 39.061 2.056 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 42.070 1.399 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 43.574 1.071 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 44.611 2.210 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 44.143 3.677 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 45.180 4.816 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 46.684 4.487 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 47.152 3.020 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 46.116 1.881 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 46.583 0.414 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 47.722 -0.623 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 46.255 -1.091 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 49.227 -0.951 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 96 CONECT 3 2 4 CONECT 4 3 5 67 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 66 CONECT 9 8 10 15 CONECT 10 9 11 14 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 10 CONECT 15 9 16 CONECT 16 15 17 65 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 17 23 CONECT 23 22 24 64 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 63 CONECT 28 27 29 39 CONECT 29 28 30 CONECT 30 29 31 34 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 30 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 33 CONECT 39 28 40 CONECT 40 39 41 62 CONECT 41 40 42 52 CONECT 42 41 43 CONECT 43 42 44 51 CONECT 44 43 45 48 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 44 49 CONECT 49 48 50 79 CONECT 50 49 CONECT 51 43 CONECT 52 41 53 61 CONECT 53 52 54 60 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 59 CONECT 57 56 58 CONECT 58 57 CONECT 59 56 60 CONECT 60 59 53 CONECT 61 52 CONECT 62 40 CONECT 63 27 CONECT 64 23 CONECT 65 16 CONECT 66 8 CONECT 67 4 68 95 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 94 CONECT 72 71 73 CONECT 73 72 74 90 CONECT 74 73 75 89 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 88 CONECT 78 77 79 CONECT 79 78 49 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 87 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 82 CONECT 88 77 CONECT 89 74 CONECT 90 73 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 CONECT 94 71 CONECT 95 67 CONECT 96 2 97 CONECT 97 96 98 CONECT 98 97 99 103 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 98 104 CONECT 104 103 105 106 CONECT 105 104 106 107 CONECT 106 105 104 CONECT 107 105 MASTER 0 0 0 0 0 0 0 0 107 0 228 0 END SMILES for NP0351479 (Oxy-skyllamycin B)COC1=CC=C(C=C1)[C@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2[C@H]2O[C@H]2C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC1=O)[C@@H](O)C(C)C)[C@@H](O)C1=CC=CC=C1 INCHI for NP0351479 (Oxy-skyllamycin B)InChI=1S/C74H92N12O21/c1-36(2)31-49-66(96)84-59(60(91)37(3)4)74(104)107-39(6)56(81-53(87)29-26-41-17-12-13-21-47(41)63-40(7)106-63)69(99)77-38(5)64(94)78-51(33-55(89)90)65(95)76-35-54(88)82-58(62(93)42-18-10-9-11-19-42)73(103)86-30-16-23-52(86)68(98)83-57(61(92)43-24-27-45(105-8)28-25-43)70(100)79-50(67(97)85-72(102)71(101)80-49)32-44-34-75-48-22-15-14-20-46(44)48/h9-15,17-22,24-29,34,36-40,49-52,56-63,72,75,91-93,102H,16,23,30-33,35H2,1-8H3,(H,76,95)(H,77,99)(H,78,94)(H,79,100)(H,80,101)(H,81,87)(H,82,88)(H,83,98)(H,84,96)(H,85,97)(H,89,90)/b29-26+/t38-,39+,40-,49+,50+,51-,52-,56?,57-,58-,59?,60-,61-,62-,63-,72-/m0/s1 3D Structure for NP0351479 (Oxy-skyllamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C74H92N12O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1485.6130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1484.65000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6R,9S,12R,15S,18R,19S,22S,25S,31S,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(S)-hydroxy(phenyl)methyl]-15-[(1S)-1-hydroxy-2-methylpropyl]-6-[(1H-indol-3-yl)methyl]-18,22-dimethyl-19-[(2E)-3-{2-[(2R,3S)-3-methyloxiran-2-yl]phenyl}prop-2-enamido]-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-tetratriacontahydro-1H-pyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6R,9S,12R,15S,18R,19S,22S,25S,31S,36aS)-9-hydroxy-3-[(S)-hydroxy(4-methoxyphenyl)methyl]-31-[(S)-hydroxy(phenyl)methyl]-15-[(1S)-1-hydroxy-2-methylpropyl]-6-(1H-indol-3-ylmethyl)-18,22-dimethyl-19-[(2E)-3-{2-[(2R,3S)-3-methyloxiran-2-yl]phenyl}prop-2-enamido]-12-(2-methylpropyl)-1,4,7,10,13,16,20,23,26,29,32-undecaoxo-tetracosahydropyrrolo[2,1-r]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-25-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC=C(C=C1)[C@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2[C@H]2O[C@H]2C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC1=O)[C@@H](O)C(C)C)[C@@H](O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H92N12O21/c1-36(2)31-49-66(96)84-59(60(91)37(3)4)74(104)107-39(6)56(81-53(87)29-26-41-17-12-13-21-47(41)63-40(7)106-63)69(99)77-38(5)64(94)78-51(33-55(89)90)65(95)76-35-54(88)82-58(62(93)42-18-10-9-11-19-42)73(103)86-30-16-23-52(86)68(98)83-57(61(92)43-24-27-45(105-8)28-25-43)70(100)79-50(67(97)85-72(102)71(101)80-49)32-44-34-75-48-22-15-14-20-46(44)48/h9-15,17-22,24-29,34,36-40,49-52,56-63,72,75,91-93,102H,16,23,30-33,35H2,1-8H3,(H,76,95)(H,77,99)(H,78,94)(H,79,100)(H,80,101)(H,81,87)(H,82,88)(H,83,98)(H,84,96)(H,85,97)(H,89,90)/b29-26+/t38-,39+,40-,49+,50+,51-,52-,56?,57-,58-,59?,60-,61-,62-,63-,72-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZFJYTYUXQBDLDW-LQMCFLQDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
