Showing NP-Card for Nocamycin (NP0021440)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:41:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:36:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021440 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Nocamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Nocamycin is found in Nocardiopsis. Nocamycin was first documented in 1979 (PMID: 468730). Based on a literature review very few articles have been published on methyl 2-[7-[(3E,5E,7Z)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-5,8-dimethyl-2-oxospiro[6,9-dioxabicyclo[3.3.1]Nonane-4,3'-oxirane]-2'-yl]propanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021440 (Nocamycin)Mrv1652306242105153D 69 72 0 0 0 0 999 V2000 -7.8306 2.1780 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 1.2375 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 0.3200 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.3441 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -0.6387 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9613 -1.4520 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.0756 -0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4975 -0.7280 -2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -0.0154 -1.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9156 1.2138 -1.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8451 1.5583 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 2.4202 -1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 0.9689 0.5864 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6377 -0.0491 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -0.7685 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9047 -2.2184 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -0.6005 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.8968 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8377 -0.7289 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7369 -1.6168 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.4680 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -0.8650 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -1.7538 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.3773 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 0.0525 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 0.9356 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 1.5054 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 1.2737 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 0.8195 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 0.3133 1.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 1.0650 0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4583 2.1670 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 2.1165 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7512 2.6649 -2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 0.2192 0.8185 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5367 -0.4322 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 2.7777 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4439 1.6402 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5476 2.8082 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -1.2926 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 -1.5971 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 -2.4759 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9499 -1.0357 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 0.9282 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 1.0582 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 2.0939 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 1.7063 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -2.8634 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -2.4945 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -2.4818 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.8401 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.3033 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.5906 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -1.1772 -3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -1.7346 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.2060 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -1.1477 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -2.3971 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -2.3547 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.5623 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -0.2133 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 2.2892 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0785 1.4622 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0543 0.1823 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 2.8605 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.8970 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.0340 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -1.5225 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.2378 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 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 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 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 18 35 1 0 0 0 0 35 36 1 0 0 0 0 9 7 1 0 0 0 0 35 13 1 0 0 0 0 15 9 1 0 0 0 0 33 28 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 5 40 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 13 47 1 1 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 1 0 0 0 19 52 1 6 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 27 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 35 66 1 1 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END 3D MOL for NP0021440 (Nocamycin)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -7.8306 2.1780 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 1.2375 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 0.3200 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.3441 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -0.6387 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9613 -1.4520 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.0756 -0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4975 -0.7280 -2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -0.0154 -1.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9156 1.2138 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 1.5583 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 2.4202 -1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 0.9689 0.5864 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6377 -0.0491 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -0.7685 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9047 -2.2184 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -0.6005 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.8968 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8377 -0.7289 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7369 -1.6168 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.4680 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -0.8650 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -1.7538 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.3773 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 0.0525 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 0.9356 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 1.5054 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 1.2737 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 0.8195 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 0.3133 1.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 1.0650 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 2.1670 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 2.1165 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7512 2.6649 -2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 0.2192 0.8185 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5367 -0.4322 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 2.7777 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4439 1.6402 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5476 2.8082 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -1.2926 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 -1.5971 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 -2.4759 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9499 -1.0357 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 0.9282 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 1.0582 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 2.0939 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 1.7063 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -2.8634 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -2.4945 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -2.4818 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.8401 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.3033 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.5906 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -1.1772 -3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -1.7346 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.2060 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -1.1477 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -2.3971 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -2.3547 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.5623 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -0.2133 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 2.2892 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0785 1.4622 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0543 0.1823 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 2.8605 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.8970 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.0340 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -1.5225 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.2378 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 9 8 1 6 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 18 35 1 0 35 36 1 0 9 7 1 0 35 13 1 0 15 9 1 0 33 28 1 0 1 37 1 0 1 38 1 0 1 39 1 0 5 40 1 1 6 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 10 45 1 0 10 46 1 0 13 47 1 1 16 48 1 0 16 49 1 0 16 50 1 0 18 51 1 1 19 52 1 6 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 23 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 25 61 1 0 27 62 1 0 31 63 1 0 31 64 1 0 32 65 1 0 35 66 1 1 36 67 1 0 36 68 1 0 36 69 1 0 M END 3D SDF for NP0021440 (Nocamycin)Mrv1652306242105153D 69 72 0 0 0 0 999 V2000 -7.8306 2.1780 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 1.2375 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 0.3200 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.3441 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -0.6387 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9613 -1.4520 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.0756 -0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4975 -0.7280 -2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -0.0154 -1.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9156 1.2138 -1.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8451 1.5583 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 2.4202 -1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 0.9689 0.5864 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6377 -0.0491 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -0.7685 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9047 -2.2184 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -0.6005 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.8968 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8377 -0.7289 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7369 -1.6168 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.4680 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -0.8650 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -1.7538 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.3773 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 0.0525 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 0.9356 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 1.5054 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 1.2737 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 0.8195 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 0.3133 1.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 1.0650 0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4583 2.1670 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 2.1165 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7512 2.6649 -2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 0.2192 0.8185 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5367 -0.4322 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 2.7777 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4439 1.6402 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5476 2.8082 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -1.2926 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 -1.5971 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 -2.4759 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9499 -1.0357 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 0.9282 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 1.0582 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 2.0939 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 1.7063 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -2.8634 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -2.4945 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -2.4818 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.8401 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.3033 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.5906 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -1.1772 -3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -1.7346 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.2060 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -1.1477 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -2.3971 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -2.3547 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.5623 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -0.2133 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 2.2892 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0785 1.4622 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0543 0.1823 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 2.8605 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.8970 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.0340 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -1.5225 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.2378 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 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 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 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 18 35 1 0 0 0 0 35 36 1 0 0 0 0 9 7 1 0 0 0 0 35 13 1 0 0 0 0 15 9 1 0 0 0 0 33 28 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 5 40 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 13 47 1 1 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 1 0 0 0 19 52 1 6 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 27 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 35 66 1 1 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > <DATABASE_ID> NP0021440 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O\C(C([H])=C([H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@]2(O[C@]([H])(C(=O)C([H])([H])[C@@]22O[C@@]2([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])=C1/C(=O)N([H])C([H])([H])C1=O > <INCHI_IDENTIFIER> InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)20-14(3)21-17(29)10-26(25(5,34-20)35-21)22(36-26)15(4)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7-,12-9+,19-16-/t13-,14+,15+,20+,21+,22+,25+,26+/m1/s1 > <INCHI_KEY> HYMKQHFHDVAFGQ-VZILPCCXSA-N > <FORMULA> C26H33NO9 > <MOLECULAR_WEIGHT> 503.548 > <EXACT_MASS> 503.215531647 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 53.052232172015096 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2S)-2-[(1S,2S,3'S,5S,6S,7S)-7-[(3E)-7-[(3Z)-2,4-dioxopyrrolidin-3-ylidene]-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl]propanoate > <ALOGPS_LOGP> 2.04 > <JCHEM_LOGP> 1.7385248420000001 > <ALOGPS_LOGS> -4.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.616959429462007 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.312747616751263 > <JCHEM_PKA_STRONGEST_BASIC> -1.6923346517418718 > <JCHEM_POLAR_SURFACE_AREA> 140.76 > <JCHEM_REFRACTIVITY> 129.05339999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.00e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2S)-2-[(1S,2S,3'S,5S,6S,7S)-7-[(3E)-7-[(3Z)-2,4-dioxopyrrolidin-3-ylidene]-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl]propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021440 (Nocamycin)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 -7.8306 2.1780 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 1.2375 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 0.3200 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.3441 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -0.6387 0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9613 -1.4520 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.0756 -0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4975 -0.7280 -2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -0.0154 -1.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9156 1.2138 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 1.5583 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 2.4202 -1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 0.9689 0.5864 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6377 -0.0491 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -0.7685 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9047 -2.2184 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -0.6005 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.8968 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8377 -0.7289 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7369 -1.6168 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.4680 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -0.8650 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -1.7538 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.3773 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 0.0525 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 0.9356 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 1.5054 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 1.2737 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 0.8195 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 0.3133 1.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 1.0650 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 2.1670 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 2.1165 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7512 2.6649 -2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 0.2192 0.8185 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5367 -0.4322 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0389 2.7777 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4439 1.6402 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5476 2.8082 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -1.2926 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 -1.5971 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 -2.4759 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9499 -1.0357 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 0.9282 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 1.0582 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 2.0939 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 1.7063 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -2.8634 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -2.4945 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -2.4818 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.8401 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.3033 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.5906 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -1.1772 -3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -1.7346 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.2060 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -1.1477 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -2.3971 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -2.3547 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.5623 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -0.2133 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 2.2892 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0785 1.4622 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0543 0.1823 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 2.8605 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.8970 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.0340 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -1.5225 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.2378 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 9 8 1 6 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 18 35 1 0 35 36 1 0 9 7 1 0 35 13 1 0 15 9 1 0 33 28 1 0 1 37 1 0 1 38 1 0 1 39 1 0 5 40 1 1 6 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 10 45 1 0 10 46 1 0 13 47 1 1 16 48 1 0 16 49 1 0 16 50 1 0 18 51 1 1 19 52 1 6 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 23 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 25 61 1 0 27 62 1 0 31 63 1 0 31 64 1 0 32 65 1 0 35 66 1 1 36 67 1 0 36 68 1 0 36 69 1 0 M END PDB for NP0021440 (Nocamycin)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -7.831 2.178 1.718 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.306 1.238 0.789 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.307 0.320 1.132 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.872 0.344 2.308 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.795 -0.639 0.124 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.961 -1.452 -0.367 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.046 0.076 -0.982 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.497 -0.728 -2.033 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.655 -0.015 -1.222 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.916 1.214 -1.713 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.845 1.558 -0.725 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.061 2.420 -1.089 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.674 0.969 0.586 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.638 -0.049 0.849 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.640 -0.769 -0.373 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.905 -2.218 -0.227 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.438 -0.601 -1.032 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.300 -0.897 -0.215 0.00 0.00 C+0 HETATM 19 C UNK 0 0.838 -0.729 -1.129 0.00 0.00 C+0 HETATM 20 C UNK 0 0.737 -1.617 -2.391 0.00 0.00 C+0 HETATM 21 C UNK 0 2.177 -0.468 -0.782 0.00 0.00 C+0 HETATM 22 C UNK 0 2.915 -0.865 0.228 0.00 0.00 C+0 HETATM 23 C UNK 0 2.345 -1.754 1.246 0.00 0.00 C+0 HETATM 24 C UNK 0 4.221 -0.377 0.290 0.00 0.00 C+0 HETATM 25 C UNK 0 5.374 0.053 0.345 0.00 0.00 C+0 HETATM 26 C UNK 0 6.062 0.936 -0.515 0.00 0.00 C+0 HETATM 27 O UNK 0 5.481 1.505 -1.640 0.00 0.00 O+0 HETATM 28 C UNK 0 7.335 1.274 -0.283 0.00 0.00 C+0 HETATM 29 C UNK 0 8.141 0.820 0.812 0.00 0.00 C+0 HETATM 30 O UNK 0 7.825 0.313 1.898 0.00 0.00 O+0 HETATM 31 C UNK 0 9.583 1.065 0.432 0.00 0.00 C+0 HETATM 32 N UNK 0 9.458 2.167 -0.517 0.00 0.00 N+0 HETATM 33 C UNK 0 8.159 2.116 -1.113 0.00 0.00 C+0 HETATM 34 O UNK 0 7.751 2.665 -2.146 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.347 0.219 0.819 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.537 -0.432 2.205 0.00 0.00 C+0 HETATM 37 H UNK 0 -7.039 2.778 2.188 0.00 0.00 H+0 HETATM 38 H UNK 0 -8.444 1.640 2.454 0.00 0.00 H+0 HETATM 39 H UNK 0 -8.548 2.808 1.121 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.066 -1.293 0.685 0.00 0.00 H+0 HETATM 41 H UNK 0 -6.894 -1.597 -1.468 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.884 -2.476 0.103 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.950 -1.036 -0.130 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.614 0.928 -1.414 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.467 1.058 -2.740 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.596 2.094 -1.823 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.732 1.706 1.417 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.066 -2.863 -0.615 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.761 -2.494 -0.882 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.012 -2.482 0.824 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.536 -1.840 0.227 0.00 0.00 H+0 HETATM 52 H UNK 0 0.530 0.303 -1.640 0.00 0.00 H+0 HETATM 53 H UNK 0 0.257 -2.591 -2.119 0.00 0.00 H+0 HETATM 54 H UNK 0 0.086 -1.177 -3.165 0.00 0.00 H+0 HETATM 55 H UNK 0 1.734 -1.735 -2.865 0.00 0.00 H+0 HETATM 56 H UNK 0 2.790 0.206 -1.477 0.00 0.00 H+0 HETATM 57 H UNK 0 2.162 -1.148 2.149 0.00 0.00 H+0 HETATM 58 H UNK 0 3.247 -2.397 1.579 0.00 0.00 H+0 HETATM 59 H UNK 0 1.508 -2.355 1.012 0.00 0.00 H+0 HETATM 60 H UNK 0 4.675 -1.562 0.847 0.00 0.00 H+0 HETATM 61 H UNK 0 5.892 -0.213 1.294 0.00 0.00 H+0 HETATM 62 H UNK 0 4.813 2.289 -1.569 0.00 0.00 H+0 HETATM 63 H UNK 0 10.079 1.462 1.335 0.00 0.00 H+0 HETATM 64 H UNK 0 10.054 0.182 -0.013 0.00 0.00 H+0 HETATM 65 H UNK 0 10.209 2.861 -0.708 0.00 0.00 H+0 HETATM 66 H UNK 0 0.498 0.897 0.782 0.00 0.00 H+0 HETATM 67 H UNK 0 0.195 -0.034 2.913 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.406 -1.523 2.109 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.546 -0.238 2.610 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 40 CONECT 6 5 41 42 43 CONECT 7 5 8 9 44 CONECT 8 7 9 CONECT 9 8 10 7 15 CONECT 10 9 11 45 46 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 35 47 CONECT 14 13 15 CONECT 15 14 16 17 9 CONECT 16 15 48 49 50 CONECT 17 15 18 CONECT 18 17 19 35 51 CONECT 19 18 20 21 52 CONECT 20 19 53 54 55 CONECT 21 19 22 56 CONECT 22 21 23 24 CONECT 23 22 57 58 59 CONECT 24 22 25 60 CONECT 25 24 26 61 CONECT 26 25 27 28 CONECT 27 26 62 CONECT 28 26 29 33 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 63 64 CONECT 32 31 33 65 CONECT 33 32 34 28 CONECT 34 33 CONECT 35 18 36 13 66 CONECT 36 35 67 68 69 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 10 CONECT 46 10 CONECT 47 13 CONECT 48 16 CONECT 49 16 CONECT 50 16 CONECT 51 18 CONECT 52 19 CONECT 53 20 CONECT 54 20 CONECT 55 20 CONECT 56 21 CONECT 57 23 CONECT 58 23 CONECT 59 23 CONECT 60 24 CONECT 61 25 CONECT 62 27 CONECT 63 31 CONECT 64 31 CONECT 65 32 CONECT 66 35 CONECT 67 36 CONECT 68 36 CONECT 69 36 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0021440 (Nocamycin)[H]O\C(C([H])=C([H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@]2(O[C@]([H])(C(=O)C([H])([H])[C@@]22O[C@@]2([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])=C1/C(=O)N([H])C([H])([H])C1=O INCHI for NP0021440 (Nocamycin)InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)20-14(3)21-17(29)10-26(25(5,34-20)35-21)22(36-26)15(4)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7-,12-9+,19-16-/t13-,14+,15+,20+,21+,22+,25+,26+/m1/s1 3D Structure for NP0021440 (Nocamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H33NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 503.5480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 503.21553 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2S)-2-[(1S,2S,3'S,5S,6S,7S)-7-[(3E)-7-[(3Z)-2,4-dioxopyrrolidin-3-ylidene]-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2S)-2-[(1S,2S,3'S,5S,6S,7S)-7-[(3E)-7-[(3Z)-2,4-dioxopyrrolidin-3-ylidene]-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-1,6-dimethyl-4-oxo-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxirane]-3'-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C(C)C1OC11CC(=O)C2OC1(C)OC(C(C)\C=C(/C)\C=C\C(\O)=C1/C(=O)CNC1=O)C2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)20-14(3)21-17(29)10-26(25(5,34-20)35-21)22(36-26)15(4)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HYMKQHFHDVAFGQ-VZILPCCXSA-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 | NPA028480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 54725615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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