Showing NP-Card for Actinoramide A (NP0010258)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:50:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:05:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010258 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Actinoramide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Padanamide A is also known as actinoramide a. Actinoramide A is found in Streptomyces sp. It was first documented in 2011 (PMID: 21857753). Based on a literature review very few articles have been published on Padanamide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010258 (Actinoramide A)Mrv1652307012121313D 94 96 0 0 0 0 999 V2000 -6.8564 -4.1956 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -3.9728 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -2.6231 -1.6879 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2012 -1.8935 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -2.4685 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -0.4972 -0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 0.3241 0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4227 0.9478 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 0.8417 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.6733 1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.8990 2.6951 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0903 3.3124 2.9142 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7097 3.9609 2.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7443 2.8904 2.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3370 2.2434 0.9769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5380 1.0697 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -0.0865 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 1.1505 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -0.1314 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4259 -0.0203 -2.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0284 -1.0684 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.9728 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.9680 -4.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -3.1156 -4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -3.2237 -3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -2.2326 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.2161 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 0.0512 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 -1.7015 0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0464 -2.4658 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -1.8250 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -2.6014 1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.0767 0.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.1687 1.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8261 -1.7009 0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8846 -0.6149 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1135 0.5787 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 1.8573 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 2.9674 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0673 2.0166 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 0.2291 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 0.9834 2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 1.1244 1.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8578 0.2082 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 2.0561 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 3.1220 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 1.3582 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 -3.7728 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 -5.3049 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7916 -3.8578 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -2.4169 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 -2.2427 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 0.0041 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.4646 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 1.3194 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 3.4913 3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 3.7611 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 4.3081 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 4.7653 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.3096 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 2.0967 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 2.9451 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 2.0082 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.9709 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.9543 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.1558 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -0.0861 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 -1.8120 -4.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -3.9185 -4.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -4.1306 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.3829 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.3862 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.5072 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -2.1309 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -3.0005 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -3.2344 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -1.7735 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -0.4396 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -1.7973 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 -2.6689 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 -1.8262 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5968 -0.7718 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3446 -0.5949 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 3.9183 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 2.8387 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 1.6948 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -0.4106 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 2.6277 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 2.7122 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.9005 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 3.7173 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 1.5198 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3977 0.2846 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3213 1.7583 -0.8856 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 1 0 0 0 0 4 5 2 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 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 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 7 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 15 10 1 0 0 0 0 26 21 1 0 0 0 0 41 34 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 1 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 6 0 0 0 18 63 1 0 0 0 0 19 64 1 6 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 28 73 1 0 0 0 0 29 74 1 6 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 1 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 43 86 1 1 0 0 0 44 87 1 0 0 0 0 45 88 1 1 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 M END 3D MOL for NP0010258 (Actinoramide A)RDKit 3D 94 96 0 0 0 0 0 0 0 0999 V2000 -6.8564 -4.1956 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -3.9728 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -2.6231 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -1.8935 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -2.4685 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -0.4972 -0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 0.3241 0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4227 0.9478 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 0.8417 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.6733 1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.8990 2.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 3.3124 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 3.9609 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 2.8904 2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 2.2434 0.9769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5380 1.0697 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -0.0865 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 1.1505 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -0.1314 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4259 -0.0203 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -1.0684 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.9728 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.9680 -4.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -3.1156 -4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -3.2237 -3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -2.2326 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.2161 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 0.0512 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 -1.7015 0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0464 -2.4658 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -1.8250 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -2.6014 1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.0767 0.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.1687 1.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8261 -1.7009 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 -0.6149 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 0.5787 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 1.8573 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 2.9674 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0673 2.0166 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 0.2291 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 0.9834 2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 1.1244 1.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8578 0.2082 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 2.0561 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 3.1220 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 1.3582 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 -3.7728 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 -5.3049 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7916 -3.8578 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -2.4169 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 -2.2427 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 0.0041 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.4646 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 1.3194 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 3.4913 3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 3.7611 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 4.3081 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 4.7653 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.3096 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 2.0967 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 2.9451 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 2.0082 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.9709 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.9543 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.1558 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -0.0861 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 -1.8120 -4.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -3.9185 -4.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -4.1306 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.3829 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.3862 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.5072 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -2.1309 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -3.0005 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -3.2344 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -1.7735 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -0.4396 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -1.7973 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 -2.6689 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 -1.8262 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5968 -0.7718 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3446 -0.5949 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 3.9183 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 2.8387 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 1.6948 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -0.4106 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 2.6277 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 2.7122 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.9005 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 3.7173 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 1.5198 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3977 0.2846 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3213 1.7583 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 19 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 37 41 1 0 41 42 2 0 7 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 15 10 1 0 26 21 1 0 41 34 1 0 1 48 1 0 1 49 1 0 1 50 1 0 3 51 1 0 3 52 1 0 6 53 1 0 7 54 1 1 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 6 18 63 1 0 19 64 1 6 20 65 1 0 20 66 1 0 22 67 1 0 23 68 1 0 24 69 1 0 25 70 1 0 26 71 1 0 27 72 1 6 28 73 1 0 29 74 1 6 30 75 1 0 30 76 1 0 30 77 1 0 33 78 1 0 34 79 1 1 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 39 84 1 0 39 85 1 0 43 86 1 1 44 87 1 0 45 88 1 1 46 89 1 0 46 90 1 0 46 91 1 0 47 92 1 0 47 93 1 0 47 94 1 0 M END 3D SDF for NP0010258 (Actinoramide A)Mrv1652307012121313D 94 96 0 0 0 0 999 V2000 -6.8564 -4.1956 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -3.9728 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -2.6231 -1.6879 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2012 -1.8935 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -2.4685 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -0.4972 -0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 0.3241 0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4227 0.9478 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 0.8417 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.6733 1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.8990 2.6951 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0903 3.3124 2.9142 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7097 3.9609 2.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7443 2.8904 2.1907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3370 2.2434 0.9769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5380 1.0697 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -0.0865 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 1.1505 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -0.1314 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4259 -0.0203 -2.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0284 -1.0684 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.9728 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.9680 -4.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -3.1156 -4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -3.2237 -3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -2.2326 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.2161 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 0.0512 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 -1.7015 0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0464 -2.4658 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -1.8250 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -2.6014 1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.0767 0.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.1687 1.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8261 -1.7009 0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8846 -0.6149 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1135 0.5787 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 1.8573 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 2.9674 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0673 2.0166 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 0.2291 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 0.9834 2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 1.1244 1.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8578 0.2082 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 2.0561 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 3.1220 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 1.3582 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 -3.7728 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 -5.3049 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7916 -3.8578 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -2.4169 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 -2.2427 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 0.0041 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.4646 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 1.3194 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 3.4913 3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 3.7611 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 4.3081 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 4.7653 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.3096 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 2.0967 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 2.9451 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 2.0082 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.9709 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.9543 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.1558 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -0.0861 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 -1.8120 -4.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -3.9185 -4.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -4.1306 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.3829 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.3862 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.5072 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -2.1309 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -3.0005 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -3.2344 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -1.7735 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -0.4396 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -1.7973 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 -2.6689 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 -1.8262 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5968 -0.7718 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3446 -0.5949 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 3.9183 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 2.8387 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 1.6948 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -0.4106 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 2.6277 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 2.7122 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.9005 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 3.7173 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 1.5198 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3977 0.2846 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3213 1.7583 -0.8856 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 1 0 0 0 0 4 5 2 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 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 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 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 7 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 15 10 1 0 0 0 0 26 21 1 0 0 0 0 41 34 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 6 53 1 0 0 0 0 7 54 1 1 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 62 1 6 0 0 0 18 63 1 0 0 0 0 19 64 1 6 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 28 73 1 0 0 0 0 29 74 1 6 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 1 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 43 86 1 1 0 0 0 44 87 1 0 0 0 0 45 88 1 1 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 M END > <DATABASE_ID> NP0010258 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])([C@@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C(=O)N([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H47N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,17-18,20-22,24-26,33,40-41H,8,11-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39)/t18-,20-,21-,22-,24+,25+,26-/m0/s1 > <INCHI_KEY> IAYPOIKGUHHBAU-DYTCPEOESA-N > <FORMULA> C31H47N7O9 > <MOLECULAR_WEIGHT> 661.757 > <EXACT_MASS> 661.343526121 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 68.35472006194013 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide > <ALOGPS_LOGP> -0.55 > <JCHEM_LOGP> -2.0529687943333332 > <ALOGPS_LOGS> -3.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.402135821259009 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.77928347463046 > <JCHEM_PKA_STRONGEST_BASIC> 3.8565467752800724 > <JCHEM_POLAR_SURFACE_AREA> 232.73000000000002 > <JCHEM_REFRACTIVITY> 177.7384 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.21e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010258 (Actinoramide A)RDKit 3D 94 96 0 0 0 0 0 0 0 0999 V2000 -6.8564 -4.1956 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -3.9728 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -2.6231 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -1.8935 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -2.4685 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -0.4972 -0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 0.3241 0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4227 0.9478 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 0.8417 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.6733 1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.8990 2.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 3.3124 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 3.9609 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 2.8904 2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 2.2434 0.9769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5380 1.0697 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -0.0865 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 1.1505 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -0.1314 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4259 -0.0203 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -1.0684 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.9728 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.9680 -4.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -3.1156 -4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -3.2237 -3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -2.2326 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.2161 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 0.0512 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 -1.7015 0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0464 -2.4658 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -1.8250 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -2.6014 1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 -1.0767 0.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.1687 1.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8261 -1.7009 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8846 -0.6149 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 0.5787 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2296 1.8573 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 2.9674 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0673 2.0166 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 0.2291 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 0.9834 2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 1.1244 1.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8578 0.2082 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 2.0561 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 3.1220 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 1.3582 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 -3.7728 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 -5.3049 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7916 -3.8578 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -2.4169 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 -2.2427 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 0.0041 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -0.4646 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 1.3194 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 3.4913 3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 3.7611 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 4.3081 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 4.7653 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.3096 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 2.0967 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 2.9451 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 2.0082 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.9709 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.9543 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.1558 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -0.0861 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 -1.8120 -4.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -3.9185 -4.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -4.1306 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.3829 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.3862 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.5072 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -2.1309 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -3.0005 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -3.2344 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -1.7735 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -0.4396 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -1.7973 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 -2.6689 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 -1.8262 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5968 -0.7718 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3446 -0.5949 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 3.9183 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 2.8387 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 1.6948 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -0.4106 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 2.6277 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 2.7122 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.9005 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 3.7173 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 1.5198 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3977 0.2846 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3213 1.7583 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 19 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 2 0 37 41 1 0 41 42 2 0 7 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 15 10 1 0 26 21 1 0 41 34 1 0 1 48 1 0 1 49 1 0 1 50 1 0 3 51 1 0 3 52 1 0 6 53 1 0 7 54 1 1 11 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 14 60 1 0 14 61 1 0 15 62 1 6 18 63 1 0 19 64 1 6 20 65 1 0 20 66 1 0 22 67 1 0 23 68 1 0 24 69 1 0 25 70 1 0 26 71 1 0 27 72 1 6 28 73 1 0 29 74 1 6 30 75 1 0 30 76 1 0 30 77 1 0 33 78 1 0 34 79 1 1 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 39 84 1 0 39 85 1 0 43 86 1 1 44 87 1 0 45 88 1 1 46 89 1 0 46 90 1 0 46 91 1 0 47 92 1 0 47 93 1 0 47 94 1 0 M END PDB for NP0010258 (Actinoramide A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.856 -4.196 -0.724 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.747 -3.973 -1.507 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.538 -2.623 -1.688 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.201 -1.894 -0.459 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.046 -2.469 0.638 0.00 0.00 O+0 HETATM 6 N UNK 0 -5.040 -0.497 -0.484 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.699 0.324 0.678 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.423 0.948 0.458 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.901 0.842 -0.719 0.00 0.00 O+0 HETATM 10 N UNK 0 -2.648 1.673 1.392 0.00 0.00 N+0 HETATM 11 N UNK 0 -2.985 1.899 2.695 0.00 0.00 N+0 HETATM 12 C UNK 0 -3.090 3.312 2.914 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.710 3.961 2.714 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.744 2.890 2.191 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.337 2.243 0.977 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.538 1.070 0.528 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.019 -0.087 0.785 0.00 0.00 O+0 HETATM 18 N UNK 0 0.678 1.151 -0.144 0.00 0.00 N+0 HETATM 19 C UNK 0 1.343 -0.131 -0.529 0.00 0.00 C+0 HETATM 20 C UNK 0 1.426 -0.020 -2.025 0.00 0.00 C+0 HETATM 21 C UNK 0 2.028 -1.068 -2.794 0.00 0.00 C+0 HETATM 22 C UNK 0 3.341 -0.973 -3.285 0.00 0.00 C+0 HETATM 23 C UNK 0 3.916 -1.968 -4.029 0.00 0.00 C+0 HETATM 24 C UNK 0 3.227 -3.116 -4.331 0.00 0.00 C+0 HETATM 25 C UNK 0 1.938 -3.224 -3.857 0.00 0.00 C+0 HETATM 26 C UNK 0 1.347 -2.233 -3.108 0.00 0.00 C+0 HETATM 27 C UNK 0 2.668 -0.216 0.134 0.00 0.00 C+0 HETATM 28 O UNK 0 2.521 0.051 1.538 0.00 0.00 O+0 HETATM 29 C UNK 0 3.130 -1.702 0.101 0.00 0.00 C+0 HETATM 30 C UNK 0 2.046 -2.466 0.881 0.00 0.00 C+0 HETATM 31 C UNK 0 4.396 -1.825 0.860 0.00 0.00 C+0 HETATM 32 O UNK 0 4.455 -2.601 1.834 0.00 0.00 O+0 HETATM 33 N UNK 0 5.542 -1.077 0.502 0.00 0.00 N+0 HETATM 34 C UNK 0 6.796 -1.169 1.234 0.00 0.00 C+0 HETATM 35 C UNK 0 7.826 -1.701 0.242 0.00 0.00 C+0 HETATM 36 C UNK 0 8.885 -0.615 0.135 0.00 0.00 C+0 HETATM 37 N UNK 0 8.114 0.579 0.425 0.00 0.00 N+0 HETATM 38 C UNK 0 8.230 1.857 -0.226 0.00 0.00 C+0 HETATM 39 N UNK 0 7.436 2.967 0.121 0.00 0.00 N+0 HETATM 40 O UNK 0 9.067 2.017 -1.149 0.00 0.00 O+0 HETATM 41 C UNK 0 7.224 0.229 1.474 0.00 0.00 C+0 HETATM 42 O UNK 0 6.871 0.983 2.429 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.848 1.124 1.147 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.858 0.208 1.540 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.496 2.056 0.171 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.618 3.122 -0.393 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.286 1.358 -0.891 0.00 0.00 C+0 HETATM 48 H UNK 0 -6.791 -3.773 0.285 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.952 -5.305 -0.587 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.792 -3.858 -1.252 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.806 -2.417 -2.510 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.515 -2.243 -2.135 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.160 0.004 -1.384 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.542 -0.465 1.494 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.664 1.319 3.126 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.380 3.491 3.955 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.823 3.761 2.203 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.375 4.308 3.699 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.835 4.765 1.994 0.00 0.00 H+0 HETATM 60 H UNK 0 0.250 3.310 2.035 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.774 2.097 2.996 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.540 2.945 0.147 0.00 0.00 H+0 HETATM 63 H UNK 0 1.140 2.008 -0.387 0.00 0.00 H+0 HETATM 64 H UNK 0 0.682 -0.971 -0.249 0.00 0.00 H+0 HETATM 65 H UNK 0 1.988 0.954 -2.209 0.00 0.00 H+0 HETATM 66 H UNK 0 0.379 0.156 -2.394 0.00 0.00 H+0 HETATM 67 H UNK 0 3.910 -0.086 -3.065 0.00 0.00 H+0 HETATM 68 H UNK 0 4.932 -1.812 -4.370 0.00 0.00 H+0 HETATM 69 H UNK 0 3.655 -3.918 -4.918 0.00 0.00 H+0 HETATM 70 H UNK 0 1.391 -4.131 -4.092 0.00 0.00 H+0 HETATM 71 H UNK 0 0.321 -2.383 -2.760 0.00 0.00 H+0 HETATM 72 H UNK 0 3.455 0.386 -0.245 0.00 0.00 H+0 HETATM 73 H UNK 0 1.652 0.507 1.684 0.00 0.00 H+0 HETATM 74 H UNK 0 3.161 -2.131 -0.883 0.00 0.00 H+0 HETATM 75 H UNK 0 1.429 -3.001 0.164 0.00 0.00 H+0 HETATM 76 H UNK 0 2.520 -3.234 1.561 0.00 0.00 H+0 HETATM 77 H UNK 0 1.459 -1.774 1.514 0.00 0.00 H+0 HETATM 78 H UNK 0 5.491 -0.440 -0.306 0.00 0.00 H+0 HETATM 79 H UNK 0 6.721 -1.797 2.120 0.00 0.00 H+0 HETATM 80 H UNK 0 8.232 -2.669 0.563 0.00 0.00 H+0 HETATM 81 H UNK 0 7.411 -1.826 -0.774 0.00 0.00 H+0 HETATM 82 H UNK 0 9.597 -0.772 0.980 0.00 0.00 H+0 HETATM 83 H UNK 0 9.345 -0.595 -0.855 0.00 0.00 H+0 HETATM 84 H UNK 0 7.841 3.918 0.179 0.00 0.00 H+0 HETATM 85 H UNK 0 6.428 2.839 0.322 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.612 1.695 2.037 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.407 -0.411 2.199 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.259 2.628 0.809 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.803 2.712 -0.997 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.308 3.901 0.337 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.239 3.717 -1.143 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.919 1.520 -1.925 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.398 0.285 -0.618 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.321 1.758 -0.886 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 CONECT 3 2 4 51 52 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 53 CONECT 7 6 8 43 54 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 CONECT 11 10 12 55 CONECT 12 11 13 56 57 CONECT 13 12 14 58 59 CONECT 14 13 15 60 61 CONECT 15 14 16 10 62 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 63 CONECT 19 18 20 27 64 CONECT 20 19 21 65 66 CONECT 21 20 22 26 CONECT 22 21 23 67 CONECT 23 22 24 68 CONECT 24 23 25 69 CONECT 25 24 26 70 CONECT 26 25 21 71 CONECT 27 19 28 29 72 CONECT 28 27 73 CONECT 29 27 30 31 74 CONECT 30 29 75 76 77 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 78 CONECT 34 33 35 41 79 CONECT 35 34 36 80 81 CONECT 36 35 37 82 83 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 84 85 CONECT 40 38 CONECT 41 37 42 34 CONECT 42 41 CONECT 43 7 44 45 86 CONECT 44 43 87 CONECT 45 43 46 47 88 CONECT 46 45 89 90 91 CONECT 47 45 92 93 94 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 3 CONECT 52 3 CONECT 53 6 CONECT 54 7 CONECT 55 11 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 13 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 18 CONECT 64 19 CONECT 65 20 CONECT 66 20 CONECT 67 22 CONECT 68 23 CONECT 69 24 CONECT 70 25 CONECT 71 26 CONECT 72 27 CONECT 73 28 CONECT 74 29 CONECT 75 30 CONECT 76 30 CONECT 77 30 CONECT 78 33 CONECT 79 34 CONECT 80 35 CONECT 81 35 CONECT 82 36 CONECT 83 36 CONECT 84 39 CONECT 85 39 CONECT 86 43 CONECT 87 44 CONECT 88 45 CONECT 89 46 CONECT 90 46 CONECT 91 46 CONECT 92 47 CONECT 93 47 CONECT 94 47 MASTER 0 0 0 0 0 0 0 0 94 0 192 0 END SMILES for NP0010258 (Actinoramide A)[H]O[C@@]([H])([C@@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C(=O)N([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0010258 (Actinoramide A)InChI=1S/C31H47N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,17-18,20-22,24-26,33,40-41H,8,11-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39)/t18-,20-,21-,22-,24+,25+,26-/m0/s1 3D Structure for NP0010258 (Actinoramide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H47N7O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 661.7570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 661.34353 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COCC(=O)N[C@H]([C@H](O)C(C)C)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)[C@H](C)C(=O)N[C@H]1CCN(C(N)=O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H47N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,17-18,20-22,24-26,33,40-41H,8,11-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39)/t18-,20-,21-,22-,24+,25+,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IAYPOIKGUHHBAU-DYTCPEOESA-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 | NPA013312 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28185039 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53483403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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