Showing NP-Card for Octacosamicin A (NP0020994)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:18:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020994 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Octacosamicin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Octacosamicin A is found in Amycolatopsis and Amycolatopsis azurea. It was first documented in 1988 (PMID: 3198489). Based on a literature review very few articles have been published on Octacosamicin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020994 (Octacosamicin A)Mrv1652307042107563D 96 95 0 0 0 0 999 V2000 14.1801 -2.3124 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8079 -1.2240 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 -1.1672 2.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9915 0.0146 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9777 0.8749 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9348 0.3150 -0.9246 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6965 0.6333 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5490 1.2105 -1.1227 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5651 1.6944 -0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8086 0.6343 0.6403 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6593 0.2711 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 0.5430 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8956 -0.2246 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -0.7096 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.3879 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.7874 -2.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -1.5880 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7661 -0.8493 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1647 0.5632 -0.8985 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8458 1.1787 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 0.5548 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 0.7177 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.3237 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -0.1996 -0.7897 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1790 0.0777 0.6412 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8952 -0.9774 1.6686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5617 -0.5439 2.9971 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0449 -0.7440 2.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5681 -0.2166 4.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 -0.1832 1.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1834 -0.4551 1.7203 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7742 0.0480 2.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 0.0634 0.5086 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4862 -0.5787 -0.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1538 -0.4716 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3241 -0.0650 -1.9226 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0725 1.3382 -2.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7654 -0.1478 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6221 0.3831 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2867 -1.0247 -0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7602 -0.9443 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2240 0.4064 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8957 1.2729 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0898 1.0220 -1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5391 -1.8515 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6894 -0.9283 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1398 -1.3560 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6780 1.7524 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2671 1.1805 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7555 -0.6035 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1937 -0.3524 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7995 1.3018 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 0.4062 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9879 2.0146 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0747 2.3492 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 2.2939 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 1.1278 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.2568 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0048 -0.4646 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 1.0923 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 0.0431 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -0.7314 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -0.8954 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -2.5888 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -0.7630 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -1.4542 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 0.5860 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 1.1066 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 2.1391 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -0.5121 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 1.4660 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -1.1284 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.2305 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.5229 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 0.8895 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 0.7927 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -2.0110 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -1.0668 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 0.5630 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -0.9815 3.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -1.8907 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 0.4518 4.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 0.8866 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 -0.7227 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3069 -1.5961 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8766 -0.6558 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8795 0.2760 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3819 1.1509 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7071 -1.7327 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 -0.6035 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0584 -0.4779 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7394 1.8325 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7002 -1.6122 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2808 -1.6864 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8440 -1.2588 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6309 1.9068 -1.8875 H 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 1 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 1 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 36 91 1 6 0 0 0 37 92 1 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 44 96 1 0 0 0 0 M END 3D MOL for NP0020994 (Octacosamicin A)RDKit 3D 96 95 0 0 0 0 0 0 0 0999 V2000 14.1801 -2.3124 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8079 -1.2240 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 -1.1672 2.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9915 0.0146 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9777 0.8749 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9348 0.3150 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 0.6333 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5490 1.2105 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5651 1.6944 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8086 0.6343 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 0.2711 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 0.5430 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8956 -0.2246 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -0.7096 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.3879 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.7874 -2.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -1.5880 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -0.8493 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 0.5632 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 1.1787 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 0.5548 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 0.7177 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.3237 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -0.1996 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 0.0777 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -0.9774 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -0.5439 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 -0.7440 2.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5681 -0.2166 4.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 -0.1832 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1834 -0.4551 1.7203 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7742 0.0480 2.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 0.0634 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4862 -0.5787 -0.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1538 -0.4716 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3241 -0.0650 -1.9226 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0725 1.3382 -2.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7654 -0.1478 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6221 0.3831 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2867 -1.0247 -0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7602 -0.9443 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2240 0.4064 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8957 1.2729 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0898 1.0220 -1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5391 -1.8515 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6894 -0.9283 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1398 -1.3560 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6780 1.7524 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2671 1.1805 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7555 -0.6035 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1937 -0.3524 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7995 1.3018 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 0.4062 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9879 2.0146 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0747 2.3492 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 2.2939 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 1.1278 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.2568 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0048 -0.4646 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 1.0923 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 0.0431 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -0.7314 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -0.8954 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -2.5888 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -0.7630 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -1.4542 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 0.5860 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 1.1066 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 2.1391 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -0.5121 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 1.4660 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -1.1284 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.2305 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.5229 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 0.8895 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 0.7927 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -2.0110 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -1.0668 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 0.5630 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -0.9815 3.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -1.8907 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 0.4518 4.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 0.8866 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 -0.7227 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3069 -1.5961 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8766 -0.6558 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8795 0.2760 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3819 1.1509 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7071 -1.7327 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 -0.6035 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0584 -0.4779 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7394 1.8325 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7002 -1.6122 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2808 -1.6864 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8440 -1.2588 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6309 1.9068 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 1 45 1 0 3 46 1 0 3 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 12 60 1 0 13 61 1 0 14 62 1 0 17 63 1 0 17 64 1 0 18 65 1 0 18 66 1 0 19 67 1 0 19 68 1 0 20 69 1 0 21 70 1 0 22 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 27 80 1 0 28 81 1 1 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 1 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 1 35 90 1 0 36 91 1 6 37 92 1 0 40 93 1 0 41 94 1 0 41 95 1 0 44 96 1 0 M END 3D SDF for NP0020994 (Octacosamicin A)Mrv1652307042107563D 96 95 0 0 0 0 999 V2000 14.1801 -2.3124 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8079 -1.2240 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 -1.1672 2.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9915 0.0146 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9777 0.8749 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9348 0.3150 -0.9246 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6965 0.6333 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5490 1.2105 -1.1227 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5651 1.6944 -0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8086 0.6343 0.6403 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6593 0.2711 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 0.5430 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8956 -0.2246 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -0.7096 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.3879 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.7874 -2.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -1.5880 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7661 -0.8493 -0.3281 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1647 0.5632 -0.8985 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8458 1.1787 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 0.5548 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 0.7177 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.3237 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -0.1996 -0.7897 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1790 0.0777 0.6412 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8952 -0.9774 1.6686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5617 -0.5439 2.9971 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0449 -0.7440 2.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5681 -0.2166 4.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 -0.1832 1.7292 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1834 -0.4551 1.7203 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7742 0.0480 2.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 0.0634 0.5086 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4862 -0.5787 -0.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1538 -0.4716 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3241 -0.0650 -1.9226 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0725 1.3382 -2.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7654 -0.1478 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6221 0.3831 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2867 -1.0247 -0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7602 -0.9443 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2240 0.4064 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8957 1.2729 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0898 1.0220 -1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5391 -1.8515 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6894 -0.9283 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1398 -1.3560 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6780 1.7524 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2671 1.1805 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7555 -0.6035 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1937 -0.3524 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7995 1.3018 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 0.4062 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9879 2.0146 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0747 2.3492 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 2.2939 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 1.1278 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.2568 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0048 -0.4646 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 1.0923 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 0.0431 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -0.7314 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -0.8954 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -2.5888 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -0.7630 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -1.4542 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 0.5860 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 1.1066 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 2.1391 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -0.5121 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 1.4660 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -1.1284 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.2305 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.5229 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 0.8895 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 0.7927 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -2.0110 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -1.0668 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 0.5630 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -0.9815 3.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -1.8907 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 0.4518 4.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 0.8866 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 -0.7227 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3069 -1.5961 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8766 -0.6558 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8795 0.2760 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3819 1.1509 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7071 -1.7327 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 -0.6035 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0584 -0.4779 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7394 1.8325 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7002 -1.6122 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2808 -1.6864 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8440 -1.2588 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6309 1.9068 -1.8875 H 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 1 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 81 1 1 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 1 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 36 91 1 6 0 0 0 37 92 1 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 44 96 1 0 0 0 0 M END > <DATABASE_ID> NP0020994 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])=C([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C(=O)N([H])C([H])([H])C(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C31H52N4O9/c32-31(33)35(44)20-16-12-8-4-7-10-14-18-24(36)17-13-9-5-2-1-3-6-11-15-19-25(37)21-26(38)22-27(39)29(42)30(43)34-23-28(40)41/h1-3,5,7,10,14,18,25-27,29,37-39,42,44H,4,6,8-9,11-13,15-17,19-23H2,(H3,32,33)(H,34,43)(H,40,41)/b3-1+,5-2+,10-7+,18-14+/t25-,26-,27+,29+/m1/s1 > <INCHI_KEY> JHJDTYDBQYAKEF-NMPSDRPFSA-N > <FORMULA> C31H52N4O9 > <MOLECULAR_WEIGHT> 624.776 > <EXACT_MASS> 624.37342927 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 71.60113022078413 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,3S,5R,7R,12E,14E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid > <ALOGPS_LOGP> 2.74 > <JCHEM_LOGP> -0.2830193017204399 > <ALOGPS_LOGS> -4.95 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.1789198098532 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.286488205361288 > <JCHEM_PKA_STRONGEST_BASIC> 10.04837227491029 > <JCHEM_POLAR_SURFACE_AREA> 237.72999999999996 > <JCHEM_REFRACTIVITY> 182.3545000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 26 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.97e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,3S,5R,7R,12E,14E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020994 (Octacosamicin A)RDKit 3D 96 95 0 0 0 0 0 0 0 0999 V2000 14.1801 -2.3124 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8079 -1.2240 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 -1.1672 2.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9915 0.0146 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9777 0.8749 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9348 0.3150 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 0.6333 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5490 1.2105 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5651 1.6944 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8086 0.6343 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 0.2711 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 0.5430 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8956 -0.2246 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -0.7096 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.3879 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.7874 -2.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -1.5880 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -0.8493 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 0.5632 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 1.1787 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 0.5548 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 0.7177 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.3237 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -0.1996 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 0.0777 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 -0.9774 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -0.5439 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 -0.7440 2.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5681 -0.2166 4.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 -0.1832 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1834 -0.4551 1.7203 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7742 0.0480 2.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 0.0634 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4862 -0.5787 -0.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1538 -0.4716 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3241 -0.0650 -1.9226 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0725 1.3382 -2.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7654 -0.1478 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6221 0.3831 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2867 -1.0247 -0.6587 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7602 -0.9443 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2240 0.4064 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8957 1.2729 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0898 1.0220 -1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5391 -1.8515 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6894 -0.9283 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1398 -1.3560 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6780 1.7524 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2671 1.1805 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7555 -0.6035 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1937 -0.3524 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7995 1.3018 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 0.4062 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9879 2.0146 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0747 2.3492 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7352 2.2939 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 1.1278 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.2568 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0048 -0.4646 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 1.0923 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 0.0431 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -0.7314 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -0.8954 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -2.5888 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -0.7630 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -1.4542 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 0.5860 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 1.1066 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 2.1391 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -0.5121 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 1.4660 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -1.1284 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.2305 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.5229 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 0.8895 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 0.7927 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -2.0110 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -1.0668 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 0.5630 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -0.9815 3.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -1.8907 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 0.4518 4.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 0.8866 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 -0.7227 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3069 -1.5961 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8766 -0.6558 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8795 0.2760 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3819 1.1509 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7071 -1.7327 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 -0.6035 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0584 -0.4779 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7394 1.8325 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7002 -1.6122 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2808 -1.6864 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8440 -1.2588 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6309 1.9068 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 1 45 1 0 3 46 1 0 3 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 12 60 1 0 13 61 1 0 14 62 1 0 17 63 1 0 17 64 1 0 18 65 1 0 18 66 1 0 19 67 1 0 19 68 1 0 20 69 1 0 21 70 1 0 22 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 27 80 1 0 28 81 1 1 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 1 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 1 35 90 1 0 36 91 1 6 37 92 1 0 40 93 1 0 41 94 1 0 41 95 1 0 44 96 1 0 M END PDB for NP0020994 (Octacosamicin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 N UNK 0 14.180 -2.312 0.142 0.00 0.00 N+0 HETATM 2 C UNK 0 13.808 -1.224 0.791 0.00 0.00 C+0 HETATM 3 N UNK 0 13.275 -1.167 2.096 0.00 0.00 N+0 HETATM 4 N UNK 0 13.992 0.015 0.058 0.00 0.00 N+0 HETATM 5 O UNK 0 14.978 0.875 0.230 0.00 0.00 O+0 HETATM 6 C UNK 0 12.935 0.315 -0.925 0.00 0.00 C+0 HETATM 7 C UNK 0 11.697 0.633 -0.218 0.00 0.00 C+0 HETATM 8 C UNK 0 10.549 1.210 -1.123 0.00 0.00 C+0 HETATM 9 C UNK 0 9.565 1.694 -0.132 0.00 0.00 C+0 HETATM 10 C UNK 0 8.809 0.634 0.640 0.00 0.00 C+0 HETATM 11 C UNK 0 7.659 0.271 -0.068 0.00 0.00 C+0 HETATM 12 C UNK 0 7.245 0.543 -1.330 0.00 0.00 C+0 HETATM 13 C UNK 0 5.896 -0.225 -1.309 0.00 0.00 C+0 HETATM 14 C UNK 0 4.976 -0.710 -1.428 0.00 0.00 C+0 HETATM 15 C UNK 0 3.715 -1.388 -1.538 0.00 0.00 C+0 HETATM 16 O UNK 0 2.997 -1.787 -2.330 0.00 0.00 O+0 HETATM 17 C UNK 0 3.111 -1.588 -0.038 0.00 0.00 C+0 HETATM 18 C UNK 0 1.766 -0.849 -0.328 0.00 0.00 C+0 HETATM 19 C UNK 0 2.165 0.563 -0.899 0.00 0.00 C+0 HETATM 20 C UNK 0 0.846 1.179 -1.304 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.227 0.555 -1.063 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.603 0.718 -1.228 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.247 -0.324 -0.627 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.782 -0.200 -0.790 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.179 0.078 0.641 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.895 -0.977 1.669 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.562 -0.544 2.997 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.045 -0.744 2.942 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.568 -0.217 4.149 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.663 -0.183 1.729 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.183 -0.455 1.720 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.774 0.048 2.853 0.00 0.00 O+0 HETATM 33 C UNK 0 -8.824 0.063 0.509 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.486 -0.579 -0.789 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.154 -0.472 -1.131 0.00 0.00 O+0 HETATM 36 C UNK 0 -9.324 -0.065 -1.923 0.00 0.00 C+0 HETATM 37 O UNK 0 -9.072 1.338 -2.101 0.00 0.00 O+0 HETATM 38 C UNK 0 -10.765 -0.148 -1.777 0.00 0.00 C+0 HETATM 39 O UNK 0 -11.622 0.383 -2.456 0.00 0.00 O+0 HETATM 40 N UNK 0 -11.287 -1.025 -0.659 0.00 0.00 N+0 HETATM 41 C UNK 0 -12.760 -0.944 -0.630 0.00 0.00 C+0 HETATM 42 C UNK 0 -13.224 0.406 -0.552 0.00 0.00 C+0 HETATM 43 O UNK 0 -12.896 1.273 0.393 0.00 0.00 O+0 HETATM 44 O UNK 0 -14.090 1.022 -1.526 0.00 0.00 O+0 HETATM 45 H UNK 0 14.539 -1.851 -0.837 0.00 0.00 H+0 HETATM 46 H UNK 0 13.689 -0.928 2.948 0.00 0.00 H+0 HETATM 47 H UNK 0 12.140 -1.356 2.082 0.00 0.00 H+0 HETATM 48 H UNK 0 14.678 1.752 -0.193 0.00 0.00 H+0 HETATM 49 H UNK 0 13.267 1.181 -1.552 0.00 0.00 H+0 HETATM 50 H UNK 0 12.755 -0.604 -1.533 0.00 0.00 H+0 HETATM 51 H UNK 0 11.194 -0.352 0.129 0.00 0.00 H+0 HETATM 52 H UNK 0 11.800 1.302 0.631 0.00 0.00 H+0 HETATM 53 H UNK 0 10.107 0.406 -1.758 0.00 0.00 H+0 HETATM 54 H UNK 0 10.988 2.015 -1.709 0.00 0.00 H+0 HETATM 55 H UNK 0 10.075 2.349 0.547 0.00 0.00 H+0 HETATM 56 H UNK 0 8.735 2.294 -0.645 0.00 0.00 H+0 HETATM 57 H UNK 0 8.527 1.128 1.628 0.00 0.00 H+0 HETATM 58 H UNK 0 9.428 -0.257 0.927 0.00 0.00 H+0 HETATM 59 H UNK 0 7.005 -0.465 0.436 0.00 0.00 H+0 HETATM 60 H UNK 0 7.777 1.092 -1.939 0.00 0.00 H+0 HETATM 61 H UNK 0 5.848 0.043 -2.800 0.00 0.00 H+0 HETATM 62 H UNK 0 5.022 -0.731 0.072 0.00 0.00 H+0 HETATM 63 H UNK 0 3.620 -0.895 0.569 0.00 0.00 H+0 HETATM 64 H UNK 0 3.022 -2.589 0.169 0.00 0.00 H+0 HETATM 65 H UNK 0 1.310 -0.763 0.617 0.00 0.00 H+0 HETATM 66 H UNK 0 1.337 -1.454 -1.144 0.00 0.00 H+0 HETATM 67 H UNK 0 2.904 0.586 -1.621 0.00 0.00 H+0 HETATM 68 H UNK 0 2.419 1.107 0.045 0.00 0.00 H+0 HETATM 69 H UNK 0 0.721 2.139 -1.766 0.00 0.00 H+0 HETATM 70 H UNK 0 0.063 -0.512 -0.628 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.130 1.466 -1.712 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.835 -1.128 -0.180 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.057 -1.230 -1.047 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.015 0.523 -1.492 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.828 0.890 0.719 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.134 0.793 0.924 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.252 -2.011 1.391 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.830 -1.067 1.947 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.407 0.563 3.023 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.048 -0.982 3.838 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.168 -1.891 3.002 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.950 0.452 4.527 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.535 0.887 1.699 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.267 -0.723 0.833 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.307 -1.596 1.699 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.877 -0.656 3.553 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.880 0.276 0.686 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.382 1.151 0.328 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.707 -1.733 -0.671 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.037 -0.604 -2.142 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.058 -0.478 -2.923 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.739 1.833 -1.460 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.700 -1.612 -0.118 0.00 0.00 H+0 HETATM 94 H UNK 0 -13.281 -1.686 -1.117 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.844 -1.259 0.564 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.631 1.907 -1.888 0.00 0.00 H+0 CONECT 1 2 45 CONECT 2 1 3 4 CONECT 3 2 46 47 CONECT 4 2 5 6 CONECT 5 4 48 CONECT 6 4 7 49 50 CONECT 7 6 8 51 52 CONECT 8 7 9 53 54 CONECT 9 8 10 55 56 CONECT 10 9 11 57 58 CONECT 11 10 12 59 CONECT 12 11 13 60 CONECT 13 12 14 61 CONECT 14 13 15 62 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 63 64 CONECT 18 17 19 65 66 CONECT 19 18 20 67 68 CONECT 20 19 21 69 CONECT 21 20 22 70 CONECT 22 21 23 71 CONECT 23 22 24 72 CONECT 24 23 25 73 74 CONECT 25 24 26 75 76 CONECT 26 25 27 77 78 CONECT 27 26 28 79 80 CONECT 28 27 29 30 81 CONECT 29 28 82 CONECT 30 28 31 83 84 CONECT 31 30 32 33 85 CONECT 32 31 86 CONECT 33 31 34 87 88 CONECT 34 33 35 36 89 CONECT 35 34 90 CONECT 36 34 37 38 91 CONECT 37 36 92 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 93 CONECT 41 40 42 94 95 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 96 CONECT 45 1 CONECT 46 3 CONECT 47 3 CONECT 48 5 CONECT 49 6 CONECT 50 6 CONECT 51 7 CONECT 52 7 CONECT 53 8 CONECT 54 8 CONECT 55 9 CONECT 56 9 CONECT 57 10 CONECT 58 10 CONECT 59 11 CONECT 60 12 CONECT 61 13 CONECT 62 14 CONECT 63 17 CONECT 64 17 CONECT 65 18 CONECT 66 18 CONECT 67 19 CONECT 68 19 CONECT 69 20 CONECT 70 21 CONECT 71 22 CONECT 72 23 CONECT 73 24 CONECT 74 24 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 26 CONECT 79 27 CONECT 80 27 CONECT 81 28 CONECT 82 29 CONECT 83 30 CONECT 84 30 CONECT 85 31 CONECT 86 32 CONECT 87 33 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 36 CONECT 92 37 CONECT 93 40 CONECT 94 41 CONECT 95 41 CONECT 96 44 MASTER 0 0 0 0 0 0 0 0 96 0 190 0 END SMILES for NP0020994 (Octacosamicin A)[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])=C([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C(=O)N([H])C([H])([H])C(=O)O[H] INCHI for NP0020994 (Octacosamicin A)InChI=1S/C31H52N4O9/c32-31(33)35(44)20-16-12-8-4-7-10-14-18-24(36)17-13-9-5-2-1-3-6-11-15-19-25(37)21-26(38)22-27(39)29(42)30(43)34-23-28(40)41/h1-3,5,7,10,14,18,25-27,29,37-39,42,44H,4,6,8-9,11-13,15-17,19-23H2,(H3,32,33)(H,34,43)(H,40,41)/b3-1+,5-2+,10-7+,18-14+/t25-,26-,27+,29+/m1/s1 3D Structure for NP0020994 (Octacosamicin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H52N4O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.7760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.37343 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,3S,5R,7R,12E,14E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,3S,5R,7R,12E,14E,22E)-2,3,5,7-tetrahydroxy-28-(N-hydroxycarbamimidamido)-19-oxooctacosa-12,14,20,22-tetraenamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | NC(=N)N(O)CCCCC\C=C\C=C\C(=O)CCC\C=C\C=C\CCCCC(O)CC(O)CC(O)C(O)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H52N4O9/c32-31(33)35(44)20-16-12-8-4-7-10-14-18-24(36)17-13-9-5-2-1-3-6-11-15-19-25(37)21-26(38)22-27(39)29(42)30(43)34-23-28(40)41/h1-3,5,7,10,14,18,25-27,29,37-39,42,44H,4,6,8-9,11-13,15-17,19-23H2,(H3,32,33)(H,34,43)(H,40,41)/b3-1+,5-2+,10-7+,18-14+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JHJDTYDBQYAKEF-NMPSDRPFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA020764 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00017627 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4948150 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6444219 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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