Showing NP-Card for Malacidin A (NP0017630)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:17:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017630 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Malacidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Malacidin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Malacidin A is found in eDNA sp. It was first documented in 2018 (PMID: 29434326). Based on a literature review very few articles have been published on malacidin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017630 (Malacidin A)Mrv1652307042107263D 176177 0 0 0 0 999 V2000 14.2167 -1.2354 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0873 -0.2527 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9343 -1.0036 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6139 0.1904 -1.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4688 1.1992 -1.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0234 1.5931 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 1.3697 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8293 0.7114 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 0.4672 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 -0.2396 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -0.6018 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -0.4382 -2.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.0920 -1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1684 -0.1441 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.0354 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -0.3997 -0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 0.6077 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9354 1.0646 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.1748 2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 2.4493 1.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 3.4244 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 4.3301 1.8063 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 5.3516 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 4.9933 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 4.1130 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 4.9355 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 4.0318 -0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 4.2951 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3567 5.1702 1.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8143 6.5295 1.2313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5649 7.5408 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9130 7.8779 1.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5320 8.8637 0.2019 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5710 4.7416 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 5.1064 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 4.8114 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 3.7531 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7529 4.4234 1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0671 4.9501 2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 5.5677 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 6.7487 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 5.3897 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 3.2617 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 3.5941 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 2.4884 -1.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 1.2945 -0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4954 0.8632 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4284 1.8873 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0468 3.0230 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7906 1.6364 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2439 0.1964 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 0.3080 -2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -0.8928 -0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -1.4286 1.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3199 -2.1066 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 -1.4159 2.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 -3.5245 2.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 -4.4496 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4272 -5.5520 1.5018 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7248 -4.9781 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 -6.5018 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 -7.7010 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4029 -6.1205 -0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 -4.9488 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -4.7731 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -5.5785 0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -5.1857 1.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0246 -6.4840 2.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5410 -7.6066 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 -6.9310 2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -4.8250 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -5.0196 1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -4.3376 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -4.8911 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4775 -4.7884 -2.4643 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2458 -4.7731 -3.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -3.4967 -2.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7126 -3.0535 -0.9056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4077 -2.0807 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -2.3975 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -0.7620 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 0.2094 -0.5943 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2069 -0.0784 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -1.9873 -0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2934 -1.5047 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -3.2667 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -4.3497 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -3.3274 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9857 -1.1500 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6156 -1.1590 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8203 -2.2913 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4191 0.5847 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4016 -1.6177 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 -1.6859 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1539 -0.3341 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4556 0.7187 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 -0.6738 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 0.8969 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0111 2.1028 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7693 2.0920 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 1.6777 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1186 0.3626 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 0.7777 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -0.0049 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -1.8319 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -1.3220 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 1.5134 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 2.7202 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 2.7922 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.6935 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 5.7056 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 6.2686 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 4.9167 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 6.0074 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 5.2316 3.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 4.3523 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 3.7185 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 3.2913 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 4.6192 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 5.1905 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 6.5089 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 6.9591 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 8.5278 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 7.3912 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 7.0201 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 8.3962 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 9.7123 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 8.4406 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 5.7487 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 2.9351 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5489 3.7425 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 4.2026 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1959 5.9979 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6818 2.8176 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 1.4280 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6136 -0.0506 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7944 0.6645 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4831 2.3422 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -1.3352 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1688 -2.0596 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7047 -0.5698 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -3.9438 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -3.8402 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 -6.0480 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4697 -4.9238 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -5.6396 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -3.9448 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3489 -6.4900 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -6.5036 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -4.4527 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -6.3468 3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 -8.2716 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -8.2543 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -7.1897 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -7.2337 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -7.7892 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -6.1287 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -5.8581 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -4.1614 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -5.6117 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -5.4360 -3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -3.7973 -4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -5.2946 -4.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -3.6518 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -2.8354 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -2.6383 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -0.4430 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 1.1586 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 0.9183 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -0.6133 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.5207 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -2.3305 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -1.8623 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -0.4352 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -2.0771 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 -3.5423 -1.2469 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 34 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 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 58 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 13 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 82 17 1 0 0 0 0 78 73 1 0 0 0 0 1 89 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 2 92 1 1 0 0 0 3 93 1 0 0 0 0 3 94 1 0 0 0 0 3 95 1 0 0 0 0 4 96 1 0 0 0 0 4 97 1 0 0 0 0 5 98 1 0 0 0 0 5 99 1 0 0 0 0 6100 1 0 0 0 0 7101 1 0 0 0 0 8102 1 0 0 0 0 9103 1 0 0 0 0 12104 1 0 0 0 0 13105 1 6 0 0 0 16106 1 0 0 0 0 17107 1 6 0 0 0 20108 1 0 0 0 0 21109 1 6 0 0 0 22110 1 1 0 0 0 23111 1 0 0 0 0 23112 1 0 0 0 0 23113 1 0 0 0 0 24114 1 0 0 0 0 24115 1 0 0 0 0 24116 1 0 0 0 0 27117 1 0 0 0 0 28118 1 1 0 0 0 29119 1 0 0 0 0 29120 1 0 0 0 0 30121 1 0 0 0 0 30122 1 0 0 0 0 31123 1 0 0 0 0 31124 1 0 0 0 0 32125 1 0 0 0 0 32126 1 0 0 0 0 33127 1 0 0 0 0 33128 1 0 0 0 0 36129 1 0 0 0 0 37130 1 1 0 0 0 38131 1 1 0 0 0 39132 1 0 0 0 0 42133 1 0 0 0 0 45134 1 0 0 0 0 46135 1 1 0 0 0 47136 1 0 0 0 0 47137 1 0 0 0 0 50138 1 0 0 0 0 53139 1 0 0 0 0 54140 1 0 0 0 0 54141 1 0 0 0 0 57142 1 0 0 0 0 58143 1 6 0 0 0 59144 1 1 0 0 0 60145 1 0 0 0 0 60146 1 0 0 0 0 60147 1 0 0 0 0 63148 1 0 0 0 0 66149 1 0 0 0 0 67150 1 1 0 0 0 68151 1 1 0 0 0 69152 1 0 0 0 0 69153 1 0 0 0 0 69154 1 0 0 0 0 70155 1 0 0 0 0 70156 1 0 0 0 0 70157 1 0 0 0 0 74158 1 0 0 0 0 74159 1 0 0 0 0 75160 1 6 0 0 0 76161 1 0 0 0 0 76162 1 0 0 0 0 76163 1 0 0 0 0 77164 1 0 0 0 0 77165 1 0 0 0 0 78166 1 6 0 0 0 81167 1 0 0 0 0 82168 1 6 0 0 0 83169 1 0 0 0 0 83170 1 0 0 0 0 83171 1 0 0 0 0 84172 1 1 0 0 0 85173 1 0 0 0 0 85174 1 0 0 0 0 85175 1 0 0 0 0 88176 1 0 0 0 0 M END 3D MOL for NP0017630 (Malacidin A)RDKit 3D 176177 0 0 0 0 0 0 0 0999 V2000 14.2167 -1.2354 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0873 -0.2527 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9343 -1.0036 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6139 0.1904 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4688 1.1992 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0234 1.5931 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 1.3697 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8293 0.7114 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 0.4672 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 -0.2396 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -0.6018 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -0.4382 -2.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.0920 -1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1684 -0.1441 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.0354 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -0.3997 -0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 0.6077 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9354 1.0646 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.1748 2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 2.4493 1.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 3.4244 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 4.3301 1.8063 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 5.3516 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 4.9933 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 4.1130 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 4.9355 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 4.0318 -0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 4.2951 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3567 5.1702 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 6.5295 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 7.5408 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 7.8779 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 8.8637 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 4.7416 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 5.1064 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 4.8114 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 3.7531 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7529 4.4234 1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0671 4.9501 2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 5.5677 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 6.7487 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 5.3897 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 3.2617 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 3.5941 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 2.4884 -1.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 1.2945 -0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4954 0.8632 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4284 1.8873 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0468 3.0230 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7906 1.6364 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2439 0.1964 -0.9144 C 0 0 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0 1 89 1 0 1 90 1 0 1 91 1 0 2 92 1 1 3 93 1 0 3 94 1 0 3 95 1 0 4 96 1 0 4 97 1 0 5 98 1 0 5 99 1 0 6100 1 0 7101 1 0 8102 1 0 9103 1 0 12104 1 0 13105 1 6 16106 1 0 17107 1 6 20108 1 0 21109 1 6 22110 1 1 23111 1 0 23112 1 0 23113 1 0 24114 1 0 24115 1 0 24116 1 0 27117 1 0 28118 1 1 29119 1 0 29120 1 0 30121 1 0 30122 1 0 31123 1 0 31124 1 0 32125 1 0 32126 1 0 33127 1 0 33128 1 0 36129 1 0 37130 1 1 38131 1 1 39132 1 0 42133 1 0 45134 1 0 46135 1 1 47136 1 0 47137 1 0 50138 1 0 53139 1 0 54140 1 0 54141 1 0 57142 1 0 58143 1 6 59144 1 1 60145 1 0 60146 1 0 60147 1 0 63148 1 0 66149 1 0 67150 1 1 68151 1 1 69152 1 0 69153 1 0 69154 1 0 70155 1 0 70156 1 0 70157 1 0 74158 1 0 74159 1 0 75160 1 6 76161 1 0 76162 1 0 76163 1 0 77164 1 0 77165 1 0 78166 1 6 81167 1 0 82168 1 6 83169 1 0 83170 1 0 83171 1 0 84172 1 1 85173 1 0 85174 1 0 85175 1 0 88176 1 0 M END 3D SDF for NP0017630 (Malacidin A)Mrv1652307042107263D 176177 0 0 0 0 999 V2000 14.2167 -1.2354 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0873 -0.2527 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9343 -1.0036 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6139 0.1904 -1.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4688 1.1992 -1.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0234 1.5931 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 1.3697 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8293 0.7114 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 0.4672 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 -0.2396 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -0.6018 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -0.4382 -2.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.0920 -1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1684 -0.1441 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.0354 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -0.3997 -0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 0.6077 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9354 1.0646 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.1748 2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 2.4493 1.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 3.4244 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 4.3301 1.8063 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 5.3516 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 4.9933 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 4.1130 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 4.9355 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 4.0318 -0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 4.2951 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3567 5.1702 1.3872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8143 6.5295 1.2313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5649 7.5408 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9130 7.8779 1.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5320 8.8637 0.2019 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5710 4.7416 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 5.1064 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 4.8114 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 3.7531 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7529 4.4234 1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0671 4.9501 2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 5.5677 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 6.7487 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 5.3897 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 3.2617 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0 0 0 0 0 0 0 -4.4116 -4.9488 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -4.7731 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -5.5785 0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -5.1857 1.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0246 -6.4840 2.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5410 -7.6066 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 -6.9310 2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -4.8250 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -5.0196 1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -4.3376 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -4.8911 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4775 -4.7884 -2.4643 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2458 -4.7731 -3.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -3.4967 -2.2048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7126 -3.0535 -0.9056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4077 -2.0807 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -2.3975 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -0.7620 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 0.2094 -0.5943 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2069 -0.0784 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 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-2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -1.8319 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 -1.3220 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 1.5134 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 2.7202 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 2.7922 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.6935 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 5.7056 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 6.2686 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 4.9167 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 6.0074 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 5.2316 3.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 4.3523 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 3.7185 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 3.2913 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 4.6192 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 5.1905 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 6.5089 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 6.9591 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 8.5278 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 7.3912 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 7.0201 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 8.3962 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 9.7123 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 8.4406 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 5.7487 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 2.9351 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5489 3.7425 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 4.2026 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1959 5.9979 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6818 2.8176 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 1.4280 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6136 -0.0506 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7944 0.6645 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4831 2.3422 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -1.3352 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1688 -2.0596 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7047 -0.5698 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -3.9438 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -3.8402 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 -6.0480 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4697 -4.9238 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -5.6396 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -3.9448 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3489 -6.4900 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -6.5036 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -4.4527 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -6.3468 3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 -8.2716 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -8.2543 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -7.1897 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -7.2337 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -7.7892 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -6.1287 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -5.8581 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -4.1614 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -5.6117 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -5.4360 -3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -3.7973 -4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -5.2946 -4.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -3.6518 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -2.8354 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -2.6383 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -0.4430 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 1.1586 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 0.9183 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -0.6133 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.5207 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -2.3305 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -1.8623 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -0.4352 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -2.0771 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 -3.5423 -1.2469 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 34 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 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 58 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 13 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 82 17 1 0 0 0 0 78 73 1 0 0 0 0 1 89 1 0 0 0 0 1 90 1 0 0 0 0 1 91 1 0 0 0 0 2 92 1 1 0 0 0 3 93 1 0 0 0 0 3 94 1 0 0 0 0 3 95 1 0 0 0 0 4 96 1 0 0 0 0 4 97 1 0 0 0 0 5 98 1 0 0 0 0 5 99 1 0 0 0 0 6100 1 0 0 0 0 7101 1 0 0 0 0 8102 1 0 0 0 0 9103 1 0 0 0 0 12104 1 0 0 0 0 13105 1 6 0 0 0 16106 1 0 0 0 0 17107 1 6 0 0 0 20108 1 0 0 0 0 21109 1 6 0 0 0 22110 1 1 0 0 0 23111 1 0 0 0 0 23112 1 0 0 0 0 23113 1 0 0 0 0 24114 1 0 0 0 0 24115 1 0 0 0 0 24116 1 0 0 0 0 27117 1 0 0 0 0 28118 1 1 0 0 0 29119 1 0 0 0 0 29120 1 0 0 0 0 30121 1 0 0 0 0 30122 1 0 0 0 0 31123 1 0 0 0 0 31124 1 0 0 0 0 32125 1 0 0 0 0 32126 1 0 0 0 0 33127 1 0 0 0 0 33128 1 0 0 0 0 36129 1 0 0 0 0 37130 1 1 0 0 0 38131 1 1 0 0 0 39132 1 0 0 0 0 42133 1 0 0 0 0 45134 1 0 0 0 0 46135 1 1 0 0 0 47136 1 0 0 0 0 47137 1 0 0 0 0 50138 1 0 0 0 0 53139 1 0 0 0 0 54140 1 0 0 0 0 54141 1 0 0 0 0 57142 1 0 0 0 0 58143 1 6 0 0 0 59144 1 1 0 0 0 60145 1 0 0 0 0 60146 1 0 0 0 0 60147 1 0 0 0 0 63148 1 0 0 0 0 66149 1 0 0 0 0 67150 1 1 0 0 0 68151 1 1 0 0 0 69152 1 0 0 0 0 69153 1 0 0 0 0 69154 1 0 0 0 0 70155 1 0 0 0 0 70156 1 0 0 0 0 70157 1 0 0 0 0 74158 1 0 0 0 0 74159 1 0 0 0 0 75160 1 6 0 0 0 76161 1 0 0 0 0 76162 1 0 0 0 0 76163 1 0 0 0 0 77164 1 0 0 0 0 77165 1 0 0 0 0 78166 1 6 0 0 0 81167 1 0 0 0 0 82168 1 6 0 0 0 83169 1 0 0 0 0 83170 1 0 0 0 0 83171 1 0 0 0 0 84172 1 1 0 0 0 85173 1 0 0 0 0 85174 1 0 0 0 0 85175 1 0 0 0 0 88176 1 0 0 0 0 M END > <DATABASE_ID> NP0017630 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(C(=O)O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C56H88N12O20/c1-25(2)17-13-11-12-14-19-35(69)62-40(29(8)54(83)84)50(79)66-42-31(10)59-47(76)34-21-28(7)24-68(34)53(82)39(27(5)6)65-49(78)41(30(9)55(85)86)63-36(70)23-58-45(74)33(22-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)32(18-15-16-20-57)60-48(77)38(26(3)4)64-51(42)80/h11-12,14,19,25-34,38-44,73H,13,15-18,20-24,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b12-11-,19-14+/t28-,29+,30-,31-,32+,33+,34+,38-,39+,40+,41-,42+,43+,44-/m1/s1 > <INCHI_KEY> USNOUEMKNKRWQT-ORRWAHHJSA-N > <FORMULA> C56H88N12O20 > <MOLECULAR_WEIGHT> 1249.384 > <EXACT_MASS> 1248.623783282 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 176 > <JCHEM_AVERAGE_POLARIZABILITY> 128.449267013106 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-3-{[(3R,4S,7R,10S,13S,16S,22R,25S,29R,30aS)-10-(4-aminobutyl)-13-[(R)-carboxy(hydroxy)methyl]-22-[(1R)-1-carboxyethyl]-16-(carboxymethyl)-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-7,25-bis(propan-2-yl)-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid > <ALOGPS_LOGP> 0.39 > <JCHEM_LOGP> -6.0451023165155515 > <ALOGPS_LOGS> -4.80 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 3.30490724497065 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.8047419158290405 > <JCHEM_PKA_STRONGEST_BASIC> 10.183667263275524 > <JCHEM_POLAR_SURFACE_AREA> 506.7599999999999 > <JCHEM_REFRACTIVITY> 306.6282000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.97e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-3-{[(3R,4S,7R,10S,13S,16S,22R,25S,29R,30aS)-10-(4-aminobutyl)-13-[(R)-carboxy(hydroxy)methyl]-22-[(1R)-1-carboxyethyl]-16-(carboxymethyl)-7,25-diisopropyl-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017630 (Malacidin A)RDKit 3D 176177 0 0 0 0 0 0 0 0999 V2000 14.2167 -1.2354 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0873 -0.2527 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9343 -1.0036 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6139 0.1904 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4688 1.1992 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0234 1.5931 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 1.3697 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8293 0.7114 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 0.4672 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 -0.2396 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -0.6018 -0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -0.4382 -2.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.0920 -1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1684 -0.1441 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.0354 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -0.3997 -0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 0.6077 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9354 1.0646 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.1748 2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 2.4493 1.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 3.4244 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6464 4.3301 1.8063 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 5.3516 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 4.9933 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 4.1130 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 4.9355 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 4.0318 -0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 4.2951 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3567 5.1702 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 6.5295 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 7.5408 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 7.8779 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 8.8637 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 4.7416 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 5.1064 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 4.8114 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 3.7531 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7529 4.4234 1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0671 4.9501 2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 5.5677 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 6.7487 0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 5.3897 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 3.2617 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 3.5941 -2.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 2.4884 -1.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 1.2945 -0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4954 0.8632 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4284 1.8873 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0468 3.0230 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7906 1.6364 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2439 0.1964 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 0.3080 -2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 -0.8928 -0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -1.4286 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 -2.1066 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 -1.4159 2.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 -3.5245 2.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 -4.4496 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4272 -5.5520 1.5018 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7248 -4.9781 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 -6.5018 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 -7.7010 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4029 -6.1205 -0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 -4.9488 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -4.7731 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -5.5785 0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -5.1857 1.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0246 -6.4840 2.3304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5410 -7.6066 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 -6.9310 2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -4.8250 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -5.0196 1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -4.3376 -0.2512 N 0 0 0 0 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0 13.087 -0.253 -0.187 0.00 0.00 C+0 HETATM 3 C UNK 0 11.934 -1.004 0.481 0.00 0.00 C+0 HETATM 4 C UNK 0 12.614 0.190 -1.557 0.00 0.00 C+0 HETATM 5 C UNK 0 11.469 1.199 -1.410 0.00 0.00 C+0 HETATM 6 C UNK 0 11.023 1.593 -2.744 0.00 0.00 C+0 HETATM 7 C UNK 0 9.811 1.370 -3.171 0.00 0.00 C+0 HETATM 8 C UNK 0 8.829 0.711 -2.354 0.00 0.00 C+0 HETATM 9 C UNK 0 7.573 0.467 -2.683 0.00 0.00 C+0 HETATM 10 C UNK 0 6.682 -0.240 -1.706 0.00 0.00 C+0 HETATM 11 O UNK 0 7.237 -0.602 -0.659 0.00 0.00 O+0 HETATM 12 N UNK 0 5.331 -0.438 -2.017 0.00 0.00 N+0 HETATM 13 C UNK 0 4.292 -1.092 -1.291 0.00 0.00 C+0 HETATM 14 C UNK 0 3.168 -0.144 -1.009 0.00 0.00 C+0 HETATM 15 O UNK 0 3.276 1.035 -1.512 0.00 0.00 O+0 HETATM 16 N UNK 0 2.022 -0.400 -0.258 0.00 0.00 N+0 HETATM 17 C UNK 0 1.015 0.608 -0.051 0.00 0.00 C+0 HETATM 18 C UNK 0 0.935 1.065 1.354 0.00 0.00 C+0 HETATM 19 O UNK 0 0.755 0.175 2.240 0.00 0.00 O+0 HETATM 20 N UNK 0 1.055 2.449 1.708 0.00 0.00 N+0 HETATM 21 C UNK 0 1.790 3.424 0.973 0.00 0.00 C+0 HETATM 22 C UNK 0 2.646 4.330 1.806 0.00 0.00 C+0 HETATM 23 C UNK 0 3.412 5.352 0.982 0.00 0.00 C+0 HETATM 24 C UNK 0 1.985 4.993 2.960 0.00 0.00 C+0 HETATM 25 C UNK 0 1.045 4.113 -0.100 0.00 0.00 C+0 HETATM 26 O UNK 0 1.793 4.936 -0.778 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.272 4.032 -0.492 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.506 4.295 0.213 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.357 5.170 1.387 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.814 6.529 1.231 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.565 7.541 0.464 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.913 7.878 1.065 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.532 8.864 0.202 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.571 4.742 -0.702 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.136 5.106 -1.871 0.00 0.00 O+0 HETATM 36 N UNK 0 -3.942 4.811 -0.462 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.825 3.753 -0.007 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.753 4.423 1.022 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.067 4.950 2.088 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.439 5.568 0.337 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.319 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0.00 C+0 HETATM 80 O UNK 0 -2.556 -2.397 0.365 0.00 0.00 O+0 HETATM 81 N UNK 0 -1.002 -0.762 0.205 0.00 0.00 N+0 HETATM 82 C UNK 0 -0.339 0.209 -0.594 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.207 -0.078 -2.045 0.00 0.00 C+0 HETATM 84 C UNK 0 4.596 -1.987 -0.159 0.00 0.00 C+0 HETATM 85 C UNK 0 5.293 -1.505 1.044 0.00 0.00 C+0 HETATM 86 C UNK 0 5.148 -3.267 -0.705 0.00 0.00 C+0 HETATM 87 O UNK 0 4.599 -4.350 -0.390 0.00 0.00 O+0 HETATM 88 O UNK 0 6.244 -3.327 -1.549 0.00 0.00 O+0 HETATM 89 H UNK 0 14.986 -1.150 0.415 0.00 0.00 H+0 HETATM 90 H UNK 0 14.616 -1.159 -1.407 0.00 0.00 H+0 HETATM 91 H UNK 0 13.820 -2.291 -0.309 0.00 0.00 H+0 HETATM 92 H UNK 0 13.419 0.585 0.432 0.00 0.00 H+0 HETATM 93 H UNK 0 12.402 -1.618 1.287 0.00 0.00 H+0 HETATM 94 H UNK 0 11.520 -1.686 -0.265 0.00 0.00 H+0 HETATM 95 H UNK 0 11.154 -0.334 0.853 0.00 0.00 H+0 HETATM 96 H UNK 0 13.456 0.719 -2.033 0.00 0.00 H+0 HETATM 97 H UNK 0 12.267 -0.674 -2.120 0.00 0.00 H+0 HETATM 98 H UNK 0 10.732 0.897 -0.681 0.00 0.00 H+0 HETATM 99 H UNK 0 12.011 2.103 -0.940 0.00 0.00 H+0 HETATM 100 H UNK 0 11.769 2.092 -3.380 0.00 0.00 H+0 HETATM 101 H UNK 0 9.508 1.678 -4.172 0.00 0.00 H+0 HETATM 102 H UNK 0 9.119 0.363 -1.371 0.00 0.00 H+0 HETATM 103 H UNK 0 7.211 0.778 -3.632 0.00 0.00 H+0 HETATM 104 H UNK 0 5.058 -0.005 -2.988 0.00 0.00 H+0 HETATM 105 H UNK 0 3.852 -1.832 -2.081 0.00 0.00 H+0 HETATM 106 H UNK 0 1.862 -1.322 0.178 0.00 0.00 H+0 HETATM 107 H UNK 0 1.336 1.513 -0.644 0.00 0.00 H+0 HETATM 108 H UNK 0 0.555 2.720 2.576 0.00 0.00 H+0 HETATM 109 H UNK 0 2.587 2.792 0.408 0.00 0.00 H+0 HETATM 110 H UNK 0 3.479 3.693 2.266 0.00 0.00 H+0 HETATM 111 H UNK 0 4.258 5.706 1.651 0.00 0.00 H+0 HETATM 112 H UNK 0 2.817 6.269 0.765 0.00 0.00 H+0 HETATM 113 H UNK 0 3.911 4.917 0.103 0.00 0.00 H+0 HETATM 114 H UNK 0 1.567 6.007 2.737 0.00 0.00 H+0 HETATM 115 H UNK 0 2.801 5.232 3.717 0.00 0.00 H+0 HETATM 116 H UNK 0 1.282 4.352 3.488 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.441 3.719 -1.511 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.868 3.291 0.626 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.761 4.619 2.186 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.386 5.191 1.888 0.00 0.00 H+0 HETATM 121 H UNK 0 0.245 6.509 0.823 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.644 6.959 2.270 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.988 8.528 0.534 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.693 7.391 -0.604 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.590 7.020 1.146 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.775 8.396 2.049 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.832 9.712 0.688 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.209 8.441 -0.462 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.417 5.749 -0.648 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.285 2.935 0.495 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.549 3.743 1.350 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.781 4.203 2.703 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.196 5.998 -1.597 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.682 2.818 -1.598 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.709 1.428 0.798 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.614 -0.051 0.313 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.794 0.665 -1.367 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.483 2.342 0.209 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.859 -1.335 -0.554 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.169 -2.060 0.788 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.705 -0.570 1.646 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.758 -3.944 2.911 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.235 -3.840 0.321 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.962 -6.048 2.393 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.470 -4.924 1.233 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.149 -5.640 2.841 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.553 -3.945 2.408 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.349 -6.490 -0.908 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.014 -6.504 0.032 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.562 -4.453 2.240 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.234 -6.347 3.074 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.397 -8.272 1.130 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.839 -8.254 1.955 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.021 -7.190 0.522 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.984 -7.234 2.178 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.063 -7.789 3.650 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.762 -6.129 3.565 0.00 0.00 H+0 HETATM 158 H UNK 0 0.873 -5.858 -1.077 0.00 0.00 H+0 HETATM 159 H UNK 0 1.312 -4.161 -1.389 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.223 -5.612 -2.377 0.00 0.00 H+0 HETATM 161 H UNK 0 1.150 -5.436 -3.644 0.00 0.00 H+0 HETATM 162 H UNK 0 0.531 -3.797 -4.154 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.391 -5.295 -4.519 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.348 -3.652 -2.239 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.019 -2.835 -3.060 0.00 0.00 H+0 HETATM 166 H UNK 0 0.320 -2.638 -1.120 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.234 -0.443 1.198 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.961 1.159 -0.512 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.114 0.918 -2.569 0.00 0.00 H+0 HETATM 170 H UNK 0 0.710 -0.613 -2.313 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.128 -0.521 -2.461 0.00 0.00 H+0 HETATM 172 H UNK 0 3.549 -2.330 0.224 0.00 0.00 H+0 HETATM 173 H UNK 0 4.699 -1.862 1.971 0.00 0.00 H+0 HETATM 174 H UNK 0 5.391 -0.435 1.191 0.00 0.00 H+0 HETATM 175 H UNK 0 6.256 -2.077 1.189 0.00 0.00 H+0 HETATM 176 H UNK 0 7.183 -3.542 -1.247 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 4 92 CONECT 3 2 93 94 95 CONECT 4 2 5 96 97 CONECT 5 4 6 98 99 CONECT 6 5 7 100 CONECT 7 6 8 101 CONECT 8 7 9 102 CONECT 9 8 10 103 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 104 CONECT 13 12 14 84 105 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 106 CONECT 17 16 18 82 107 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 108 CONECT 21 20 22 25 109 CONECT 22 21 23 24 110 CONECT 23 22 111 112 113 CONECT 24 22 114 115 116 CONECT 25 21 26 27 CONECT 26 25 CONECT 27 25 28 117 CONECT 28 27 29 34 118 CONECT 29 28 30 119 120 CONECT 30 29 31 121 122 CONECT 31 30 32 123 124 CONECT 32 31 33 125 126 CONECT 33 32 127 128 CONECT 34 28 35 36 CONECT 35 34 CONECT 36 34 37 129 CONECT 37 36 38 43 130 CONECT 38 37 39 40 131 CONECT 39 38 132 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 133 CONECT 43 37 44 45 CONECT 44 43 CONECT 45 43 46 134 CONECT 46 45 47 51 135 CONECT 47 46 48 136 137 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 138 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 54 139 CONECT 54 53 55 140 141 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 142 CONECT 58 57 59 64 143 CONECT 59 58 60 61 144 CONECT 60 59 145 146 147 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 148 CONECT 64 58 65 66 CONECT 65 64 CONECT 66 64 67 149 CONECT 67 66 68 71 150 CONECT 68 67 69 70 151 CONECT 69 68 152 153 154 CONECT 70 68 155 156 157 CONECT 71 67 72 73 CONECT 72 71 CONECT 73 71 74 78 CONECT 74 73 75 158 159 CONECT 75 74 76 77 160 CONECT 76 75 161 162 163 CONECT 77 75 78 164 165 CONECT 78 77 79 73 166 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 167 CONECT 82 81 83 17 168 CONECT 83 82 169 170 171 CONECT 84 13 85 86 172 CONECT 85 84 173 174 175 CONECT 86 84 87 88 CONECT 87 86 CONECT 88 86 176 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 4 CONECT 98 5 CONECT 99 5 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 9 CONECT 104 12 CONECT 105 13 CONECT 106 16 CONECT 107 17 CONECT 108 20 CONECT 109 21 CONECT 110 22 CONECT 111 23 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 24 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 31 CONECT 124 31 CONECT 125 32 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 36 CONECT 130 37 CONECT 131 38 CONECT 132 39 CONECT 133 42 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 47 CONECT 138 50 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 57 CONECT 143 58 CONECT 144 59 CONECT 145 60 CONECT 146 60 CONECT 147 60 CONECT 148 63 CONECT 149 66 CONECT 150 67 CONECT 151 68 CONECT 152 69 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 70 CONECT 158 74 CONECT 159 74 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 76 CONECT 164 77 CONECT 165 77 CONECT 166 78 CONECT 167 81 CONECT 168 82 CONECT 169 83 CONECT 170 83 CONECT 171 83 CONECT 172 84 CONECT 173 85 CONECT 174 85 CONECT 175 85 CONECT 176 88 MASTER 0 0 0 0 0 0 0 0 176 0 354 0 END SMILES for NP0017630 (Malacidin A)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(C(=O)O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C(=O)O[H] INCHI for NP0017630 (Malacidin A)InChI=1S/C56H88N12O20/c1-25(2)17-13-11-12-14-19-35(69)62-40(29(8)54(83)84)50(79)66-42-31(10)59-47(76)34-21-28(7)24-68(34)53(82)39(27(5)6)65-49(78)41(30(9)55(85)86)63-36(70)23-58-45(74)33(22-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)32(18-15-16-20-57)60-48(77)38(26(3)4)64-51(42)80/h11-12,14,19,25-34,38-44,73H,13,15-18,20-24,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b12-11-,19-14+/t28-,29+,30-,31-,32+,33+,34+,38-,39+,40+,41-,42+,43+,44-/m1/s1 3D Structure for NP0017630 (Malacidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C56H88N12O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1249.3840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1248.62378 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-3-{[(3R,4S,7R,10S,13S,16S,22R,25S,29R,30aS)-10-(4-aminobutyl)-13-[(R)-carboxy(hydroxy)methyl]-22-[(1R)-1-carboxyethyl]-16-(carboxymethyl)-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-7,25-bis(propan-2-yl)-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-3-{[(3R,4S,7R,10S,13S,16S,22R,25S,29R,30aS)-10-(4-aminobutyl)-13-[(R)-carboxy(hydroxy)methyl]-22-[(1R)-1-carboxyethyl]-16-(carboxymethyl)-7,25-diisopropyl-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC\C=C/C=C/C(=O)N[C@@H](C(C)C(O)=O)C(=O)N[C@H]1C(C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC1=O)C(C)C)C(O)C(O)=O)C(C)C(O)=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C56H88N12O20/c1-25(2)17-13-11-12-14-19-35(69)62-40(29(8)54(83)84)50(79)66-42-31(10)59-47(76)34-21-28(7)24-68(34)53(82)39(27(5)6)65-49(78)41(30(9)55(85)86)63-36(70)23-58-45(74)33(22-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)32(18-15-16-20-57)60-48(77)38(26(3)4)64-51(42)80/h11-12,14,19,25-34,38-44,73H,13,15-18,20-24,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b12-11-,19-14+/t28-,29?,30?,31?,32+,33+,34+,38-,39+,40+,41-,42+,43+,44?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | USNOUEMKNKRWQT-ORRWAHHJSA-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 | NPA024661 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Malacidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 132282518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 140173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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