Showing NP-Card for Thermoactinoamide A (NP0016926)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:46:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 10:09:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Thermoactinoamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Thermoactinoamide A is found in Thermoactinomyces vulgaris. It was first documented in 2017 (PMID: 28841315). Based on a literature review very few articles have been published on Thermoactinoamide A (PMID: 32528927). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016926 (Thermoactinoamide A)Mrv1652307042107233D 113114 0 0 0 0 999 V2000 -3.8358 -4.3716 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -5.0039 0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0448 -4.0190 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4974 -4.6279 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -2.8077 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9695 -3.2129 0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7842 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -2.2456 1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -2.7940 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2332 -3.9589 -1.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3468 -5.3075 -0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2317 -6.3758 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -5.6148 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -2.6315 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -1.7059 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -2.1572 1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -0.2197 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3899 0.3401 1.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7012 -0.1112 0.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9730 0.2285 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 0.5537 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.2967 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.6264 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 2.0247 -1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 2.6710 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3882 4.0604 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7165 4.4606 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 5.8810 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 4.5970 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 2.7360 0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 3.2492 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 4.0041 2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.9955 0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7422 4.3213 0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9436 4.9251 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 5.3172 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 1.9707 1.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 0.7176 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -0.2901 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.3909 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0115 1.6182 -0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2078 1.3262 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 1.0788 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 0.8296 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 0.8263 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 0.5731 -2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3838 1.0708 -3.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 1.3205 -2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -0.5323 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -1.7081 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.8134 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -3.7075 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -5.2090 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -3.8729 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -5.6126 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -5.7166 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 -3.5837 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -3.9143 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -5.3227 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 -5.3234 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -2.5438 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -4.0855 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -1.8855 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -3.8885 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -3.7681 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -5.5095 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -7.3728 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -6.3681 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -6.0823 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -6.6848 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -5.0154 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -5.5725 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -3.2614 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 0.0526 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 1.4413 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 0.1010 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -1.2136 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -0.2630 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 1.3298 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 -0.1410 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 0.3734 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 1.6283 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 0.0948 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.4769 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 2.5259 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 4.1493 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 4.8272 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 3.8241 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 5.9398 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 6.2305 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 6.5218 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 4.8808 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 3.7772 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 5.4986 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.3962 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.6625 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 4.1222 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 4.1752 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 5.3680 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 5.7247 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 5.9160 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 6.0109 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 4.8511 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 2.2662 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -0.1304 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 2.3153 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.1551 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 1.0818 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4926 0.6305 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0223 -0.3663 -3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 1.0703 -4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 1.5297 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -0.2979 -1.5911 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 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 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 40 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 5 1 0 0 0 0 48 42 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 1 0 0 0 6 62 1 0 0 0 0 9 63 1 6 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 66 1 1 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 70 1 0 0 0 0 13 71 1 0 0 0 0 13 72 1 0 0 0 0 14 73 1 0 0 0 0 17 74 1 1 0 0 0 18 75 1 0 0 0 0 18 76 1 0 0 0 0 19 77 1 6 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 20 80 1 0 0 0 0 21 81 1 0 0 0 0 21 82 1 0 0 0 0 21 83 1 0 0 0 0 22 84 1 0 0 0 0 25 85 1 6 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 1 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 30 95 1 0 0 0 0 33 96 1 6 0 0 0 34 97 1 6 0 0 0 35 98 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 40105 1 1 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 43108 1 0 0 0 0 44109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 48112 1 0 0 0 0 49113 1 0 0 0 0 M END 3D MOL for NP0016926 (Thermoactinoamide A)RDKit 3D 113114 0 0 0 0 0 0 0 0999 V2000 -3.8358 -4.3716 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -5.0039 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 -4.0190 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4974 -4.6279 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -2.8077 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9695 -3.2129 0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7842 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -2.2456 1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -2.7940 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2332 -3.9589 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -5.3075 -0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2317 -6.3758 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -5.6148 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -2.6315 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -1.7059 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -2.1572 1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -0.2197 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3899 0.3401 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -0.1112 0.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9730 0.2285 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 0.5537 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.2967 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.6264 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 2.0247 -1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 2.6710 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3882 4.0604 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 4.4606 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 5.8810 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 4.5970 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 2.7360 0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 3.2492 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 4.0041 2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.9955 0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7422 4.3213 0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9436 4.9251 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 5.3172 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 1.9707 1.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 0.7176 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -0.2901 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.3909 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0115 1.6182 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 1.3262 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 1.0788 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 0.8296 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 0.8263 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 0.5731 -2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3838 1.0708 -3.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 1.3205 -2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -0.5323 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -1.7081 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.8134 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -3.7075 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -5.2090 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -3.8729 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -5.6126 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -5.7166 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 -3.5837 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -3.9143 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -5.3227 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 -5.3234 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -2.5438 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -4.0855 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -1.8855 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -3.8885 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -3.7681 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -5.5095 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -7.3728 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -6.3681 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -6.0823 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -6.6848 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -5.0154 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -5.5725 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -3.2614 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 0.0526 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 1.4413 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 0.1010 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -1.2136 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -0.2630 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 1.3298 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 -0.1410 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 0.3734 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 1.6283 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 0.0948 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.4769 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 2.5259 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 4.1493 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 4.8272 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 3.8241 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 5.9398 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 6.2305 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 6.5218 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 4.8808 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 3.7772 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 5.4986 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.3962 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.6625 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 4.1222 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 4.1752 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 5.3680 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 5.7247 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 5.9160 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 6.0109 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 4.8511 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 2.2662 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -0.1304 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 2.3153 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.1551 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 1.0818 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4926 0.6305 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0223 -0.3663 -3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 1.0703 -4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 1.5297 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -0.2979 -1.5911 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 33 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 2 0 40 49 1 0 49 50 1 0 50 51 2 0 50 5 1 0 48 42 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 1 6 62 1 0 9 63 1 6 10 64 1 0 10 65 1 0 11 66 1 1 12 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 17 74 1 1 18 75 1 0 18 76 1 0 19 77 1 6 20 78 1 0 20 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 25 85 1 6 26 86 1 0 26 87 1 0 27 88 1 1 28 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 33 96 1 6 34 97 1 6 35 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 36103 1 0 37104 1 0 40105 1 1 41106 1 0 41107 1 0 43108 1 0 44109 1 0 46110 1 0 47111 1 0 48112 1 0 49113 1 0 M END 3D SDF for NP0016926 (Thermoactinoamide A)Mrv1652307042107233D 113114 0 0 0 0 999 V2000 -3.8358 -4.3716 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -5.0039 0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0448 -4.0190 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4974 -4.6279 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -2.8077 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9695 -3.2129 0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7842 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -2.2456 1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -2.7940 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2332 -3.9589 -1.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3468 -5.3075 -0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2317 -6.3758 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -5.6148 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -2.6315 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -1.7059 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -2.1572 1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -0.2197 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3899 0.3401 1.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7012 -0.1112 0.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9730 0.2285 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 0.5537 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.2967 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.6264 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 2.0247 -1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 2.6710 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3882 4.0604 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7165 4.4606 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 5.8810 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 4.5970 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 2.7360 0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 3.2492 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 4.0041 2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.9955 0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7422 4.3213 0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9436 4.9251 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 5.3172 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 1.9707 1.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 0.7176 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -0.2901 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.3909 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0115 1.6182 -0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2078 1.3262 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 1.0788 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 0.8296 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 0.8263 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 0.5731 -2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3838 1.0708 -3.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 1.3205 -2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -0.5323 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -1.7081 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.8134 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -3.7075 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -5.2090 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -3.8729 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -5.6126 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -5.7166 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 -3.5837 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -3.9143 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -5.3227 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 -5.3234 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -2.5438 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -4.0855 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -1.8855 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -3.8885 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -3.7681 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -5.5095 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -7.3728 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -6.3681 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -6.0823 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -6.6848 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -5.0154 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -5.5725 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -3.2614 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 0.0526 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 1.4413 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 0.1010 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -1.2136 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -0.2630 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 1.3298 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 -0.1410 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 0.3734 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 1.6283 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 0.0948 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.4769 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 2.5259 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 4.1493 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 4.8272 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 3.8241 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 5.9398 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 6.2305 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 6.5218 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 4.8808 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 3.7772 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 5.4986 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.3962 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.6625 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 4.1222 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 4.1752 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 5.3680 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 5.7247 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 5.9160 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 6.0109 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 4.8511 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 2.2662 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -0.1304 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 2.3153 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.1551 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 1.0818 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4926 0.6305 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0223 -0.3663 -3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 1.0703 -4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 1.5297 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -0.2979 -1.5911 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 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 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 40 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 5 1 0 0 0 0 48 42 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 1 0 0 0 6 62 1 0 0 0 0 9 63 1 6 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 66 1 1 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 70 1 0 0 0 0 13 71 1 0 0 0 0 13 72 1 0 0 0 0 14 73 1 0 0 0 0 17 74 1 1 0 0 0 18 75 1 0 0 0 0 18 76 1 0 0 0 0 19 77 1 6 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 20 80 1 0 0 0 0 21 81 1 0 0 0 0 21 82 1 0 0 0 0 21 83 1 0 0 0 0 22 84 1 0 0 0 0 25 85 1 6 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 1 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 30 95 1 0 0 0 0 33 96 1 6 0 0 0 34 97 1 6 0 0 0 35 98 1 0 0 0 0 35 99 1 0 0 0 0 35100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 36103 1 0 0 0 0 37104 1 0 0 0 0 40105 1 1 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 43108 1 0 0 0 0 44109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 48112 1 0 0 0 0 49113 1 0 0 0 0 M END > <DATABASE_ID> NP0016926 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])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])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32+/m0/s1 > <INCHI_KEY> UIQRJAVAEKADLA-IEWQEYRSSA-N > <FORMULA> C38H62N6O7 > <MOLECULAR_WEIGHT> 714.949 > <EXACT_MASS> 714.46799836 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 79.86682746617387 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone > <ALOGPS_LOGP> 2.98 > <JCHEM_LOGP> 4.115536638666666 > <ALOGPS_LOGS> -4.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.591597773675762 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.458854899907474 > <JCHEM_PKA_STRONGEST_BASIC> -2.9794654535773297 > <JCHEM_POLAR_SURFACE_AREA> 194.82999999999998 > <JCHEM_REFRACTIVITY> 193.99730000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.67e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016926 (Thermoactinoamide A)RDKit 3D 113114 0 0 0 0 0 0 0 0999 V2000 -3.8358 -4.3716 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -5.0039 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 -4.0190 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4974 -4.6279 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -2.8077 0.2488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9695 -3.2129 0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7842 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -2.2456 1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -2.7940 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2332 -3.9589 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -5.3075 -0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2317 -6.3758 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -5.6148 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -2.6315 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 -1.7059 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -2.1572 1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -0.2197 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3899 0.3401 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -0.1112 0.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9730 0.2285 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 0.5537 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.2967 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.6264 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 2.0247 -1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 2.6710 -0.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3882 4.0604 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 4.4606 -0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 5.8810 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 4.5970 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 2.7360 0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 3.2492 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 4.0041 2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.9955 0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7422 4.3213 0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9436 4.9251 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 5.3172 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 1.9707 1.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 0.7176 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -0.2901 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.3909 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0115 1.6182 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 1.3262 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 1.0788 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 0.8296 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 0.8263 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 0.5731 -2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3838 1.0708 -3.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 1.3205 -2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -0.5323 -0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -1.7081 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.8134 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -3.7075 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -5.2090 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -3.8729 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -5.6126 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -5.7166 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 -3.5837 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -3.9143 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -5.3227 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 -5.3234 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -2.5438 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -4.0855 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -1.8855 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -3.8885 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -3.7681 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -5.5095 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -7.3728 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -6.3681 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -6.0823 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -6.6848 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -5.0154 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -5.5725 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -3.2614 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 0.0526 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 1.4413 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 0.1010 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -1.2136 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -0.2630 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 1.3298 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 -0.1410 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 0.3734 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 1.6283 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 0.0948 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.4769 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 2.5259 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 4.1493 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 4.8272 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 3.8241 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 5.9398 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 6.2305 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 6.5218 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 4.8808 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 3.7772 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 5.4986 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.3962 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.6625 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 4.1222 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 4.1752 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 5.3680 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 5.7247 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 5.9160 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 6.0109 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 4.8511 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 2.2662 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -0.1304 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 2.3153 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.1551 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 1.0818 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4926 0.6305 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0223 -0.3663 -3.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3740 1.0703 -4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 1.5297 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -0.2979 -1.5911 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 33 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 2 0 40 49 1 0 49 50 1 0 50 51 2 0 50 5 1 0 48 42 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 1 6 62 1 0 9 63 1 6 10 64 1 0 10 65 1 0 11 66 1 1 12 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 17 74 1 1 18 75 1 0 18 76 1 0 19 77 1 6 20 78 1 0 20 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 25 85 1 6 26 86 1 0 26 87 1 0 27 88 1 1 28 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 33 96 1 6 34 97 1 6 35 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 36103 1 0 37104 1 0 40105 1 1 41106 1 0 41107 1 0 43108 1 0 44109 1 0 46110 1 0 47111 1 0 48112 1 0 49113 1 0 M END PDB for NP0016926 (Thermoactinoamide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.836 -4.372 2.091 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.277 -5.004 0.847 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.045 -4.019 -0.264 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.497 -4.628 -1.497 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.239 -2.808 0.249 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.970 -3.213 0.751 0.00 0.00 N+0 HETATM 7 C UNK 0 0.331 -2.784 0.643 0.00 0.00 C+0 HETATM 8 O UNK 0 0.827 -2.246 1.728 0.00 0.00 O+0 HETATM 9 C UNK 0 1.323 -2.794 -0.439 0.00 0.00 C+0 HETATM 10 C UNK 0 1.233 -3.959 -1.377 0.00 0.00 C+0 HETATM 11 C UNK 0 1.347 -5.308 -0.783 0.00 0.00 C+0 HETATM 12 C UNK 0 1.232 -6.376 -1.887 0.00 0.00 C+0 HETATM 13 C UNK 0 2.622 -5.615 -0.061 0.00 0.00 C+0 HETATM 14 N UNK 0 2.704 -2.632 -0.032 0.00 0.00 N+0 HETATM 15 C UNK 0 3.224 -1.706 0.883 0.00 0.00 C+0 HETATM 16 O UNK 0 3.824 -2.157 1.932 0.00 0.00 O+0 HETATM 17 C UNK 0 3.180 -0.220 0.806 0.00 0.00 C+0 HETATM 18 C UNK 0 4.390 0.340 1.521 0.00 0.00 C+0 HETATM 19 C UNK 0 5.701 -0.111 0.968 0.00 0.00 C+0 HETATM 20 C UNK 0 5.973 0.229 -0.451 0.00 0.00 C+0 HETATM 21 C UNK 0 6.784 0.554 1.818 0.00 0.00 C+0 HETATM 22 N UNK 0 2.985 0.297 -0.516 0.00 0.00 N+0 HETATM 23 C UNK 0 2.838 1.626 -0.899 0.00 0.00 C+0 HETATM 24 O UNK 0 3.669 2.025 -1.813 0.00 0.00 O+0 HETATM 25 C UNK 0 1.922 2.671 -0.474 0.00 0.00 C+0 HETATM 26 C UNK 0 2.388 4.060 -0.868 0.00 0.00 C+0 HETATM 27 C UNK 0 3.716 4.461 -0.298 0.00 0.00 C+0 HETATM 28 C UNK 0 3.966 5.881 -0.848 0.00 0.00 C+0 HETATM 29 C UNK 0 3.740 4.597 1.197 0.00 0.00 C+0 HETATM 30 N UNK 0 1.557 2.736 0.899 0.00 0.00 N+0 HETATM 31 C UNK 0 0.332 3.249 1.370 0.00 0.00 C+0 HETATM 32 O UNK 0 0.294 4.004 2.409 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.021 2.995 0.757 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.742 4.321 0.783 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.944 4.925 2.121 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.126 5.317 -0.179 0.00 0.00 C+0 HETATM 37 N UNK 0 -1.627 1.971 1.572 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.149 0.718 1.226 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.539 -0.290 1.721 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.310 0.391 0.373 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.011 1.618 -0.128 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.208 1.326 -0.980 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.383 1.079 -0.267 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.546 0.830 -0.943 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.543 0.826 -2.322 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.726 0.573 -2.981 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.384 1.071 -3.015 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.219 1.321 -2.336 0.00 0.00 C+0 HETATM 49 N UNK 0 -3.080 -0.532 -0.682 0.00 0.00 N+0 HETATM 50 C UNK 0 -2.283 -1.708 -0.719 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.522 -1.813 -1.713 0.00 0.00 O+0 HETATM 52 H UNK 0 -4.702 -3.708 1.877 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.257 -5.209 2.710 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.085 -3.873 2.708 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.412 -5.613 1.116 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.067 -5.717 0.473 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.048 -3.584 -0.515 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.269 -3.914 -2.304 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.632 -5.323 -1.297 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.283 -5.323 -1.914 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.887 -2.544 1.173 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.097 -4.085 1.400 0.00 0.00 H+0 HETATM 63 H UNK 0 1.039 -1.886 -1.085 0.00 0.00 H+0 HETATM 64 H UNK 0 0.239 -3.889 -1.908 0.00 0.00 H+0 HETATM 65 H UNK 0 2.029 -3.768 -2.158 0.00 0.00 H+0 HETATM 66 H UNK 0 0.448 -5.510 -0.129 0.00 0.00 H+0 HETATM 67 H UNK 0 1.065 -7.373 -1.459 0.00 0.00 H+0 HETATM 68 H UNK 0 2.131 -6.368 -2.524 0.00 0.00 H+0 HETATM 69 H UNK 0 0.378 -6.082 -2.546 0.00 0.00 H+0 HETATM 70 H UNK 0 2.603 -6.685 0.330 0.00 0.00 H+0 HETATM 71 H UNK 0 2.735 -5.015 0.859 0.00 0.00 H+0 HETATM 72 H UNK 0 3.503 -5.572 -0.704 0.00 0.00 H+0 HETATM 73 H UNK 0 3.467 -3.261 -0.459 0.00 0.00 H+0 HETATM 74 H UNK 0 2.282 0.053 1.413 0.00 0.00 H+0 HETATM 75 H UNK 0 4.359 1.441 1.395 0.00 0.00 H+0 HETATM 76 H UNK 0 4.335 0.101 2.580 0.00 0.00 H+0 HETATM 77 H UNK 0 5.876 -1.214 1.100 0.00 0.00 H+0 HETATM 78 H UNK 0 5.340 -0.263 -1.195 0.00 0.00 H+0 HETATM 79 H UNK 0 6.052 1.330 -0.596 0.00 0.00 H+0 HETATM 80 H UNK 0 7.020 -0.141 -0.666 0.00 0.00 H+0 HETATM 81 H UNK 0 7.747 0.373 1.285 0.00 0.00 H+0 HETATM 82 H UNK 0 6.587 1.628 1.841 0.00 0.00 H+0 HETATM 83 H UNK 0 6.796 0.095 2.838 0.00 0.00 H+0 HETATM 84 H UNK 0 2.957 -0.477 -1.274 0.00 0.00 H+0 HETATM 85 H UNK 0 0.988 2.526 -1.122 0.00 0.00 H+0 HETATM 86 H UNK 0 2.478 4.149 -1.974 0.00 0.00 H+0 HETATM 87 H UNK 0 1.655 4.827 -0.560 0.00 0.00 H+0 HETATM 88 H UNK 0 4.539 3.824 -0.615 0.00 0.00 H+0 HETATM 89 H UNK 0 3.810 5.940 -1.923 0.00 0.00 H+0 HETATM 90 H UNK 0 4.943 6.231 -0.482 0.00 0.00 H+0 HETATM 91 H UNK 0 3.208 6.522 -0.346 0.00 0.00 H+0 HETATM 92 H UNK 0 2.738 4.881 1.601 0.00 0.00 H+0 HETATM 93 H UNK 0 4.206 3.777 1.741 0.00 0.00 H+0 HETATM 94 H UNK 0 4.377 5.499 1.440 0.00 0.00 H+0 HETATM 95 H UNK 0 2.222 2.396 1.615 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.847 2.663 -0.297 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.780 4.122 0.368 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.938 4.175 2.920 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.983 5.368 2.158 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.202 5.725 2.364 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.393 5.916 0.395 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.927 6.011 -0.507 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.692 4.851 -1.061 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.639 2.266 2.614 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.115 -0.130 1.016 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.329 2.315 0.636 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.284 2.155 -0.820 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.385 1.082 0.815 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.493 0.631 -0.432 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.022 -0.366 -3.242 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.374 1.070 -4.109 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.283 1.530 -2.863 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.601 -0.298 -1.591 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 5 57 CONECT 4 3 58 59 60 CONECT 5 3 6 50 61 CONECT 6 5 7 62 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 63 CONECT 10 9 11 64 65 CONECT 11 10 12 13 66 CONECT 12 11 67 68 69 CONECT 13 11 70 71 72 CONECT 14 9 15 73 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 74 CONECT 18 17 19 75 76 CONECT 19 18 20 21 77 CONECT 20 19 78 79 80 CONECT 21 19 81 82 83 CONECT 22 17 23 84 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 30 85 CONECT 26 25 27 86 87 CONECT 27 26 28 29 88 CONECT 28 27 89 90 91 CONECT 29 27 92 93 94 CONECT 30 25 31 95 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 37 96 CONECT 34 33 35 36 97 CONECT 35 34 98 99 100 CONECT 36 34 101 102 103 CONECT 37 33 38 104 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 49 105 CONECT 41 40 42 106 107 CONECT 42 41 43 48 CONECT 43 42 44 108 CONECT 44 43 45 109 CONECT 45 44 46 47 CONECT 46 45 110 CONECT 47 45 48 111 CONECT 48 47 42 112 CONECT 49 40 50 113 CONECT 50 49 51 5 CONECT 51 50 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 6 CONECT 63 9 CONECT 64 10 CONECT 65 10 CONECT 66 11 CONECT 67 12 CONECT 68 12 CONECT 69 12 CONECT 70 13 CONECT 71 13 CONECT 72 13 CONECT 73 14 CONECT 74 17 CONECT 75 18 CONECT 76 18 CONECT 77 19 CONECT 78 20 CONECT 79 20 CONECT 80 20 CONECT 81 21 CONECT 82 21 CONECT 83 21 CONECT 84 22 CONECT 85 25 CONECT 86 26 CONECT 87 26 CONECT 88 27 CONECT 89 28 CONECT 90 28 CONECT 91 28 CONECT 92 29 CONECT 93 29 CONECT 94 29 CONECT 95 30 CONECT 96 33 CONECT 97 34 CONECT 98 35 CONECT 99 35 CONECT 100 35 CONECT 101 36 CONECT 102 36 CONECT 103 36 CONECT 104 37 CONECT 105 40 CONECT 106 41 CONECT 107 41 CONECT 108 43 CONECT 109 44 CONECT 110 46 CONECT 111 47 CONECT 112 48 CONECT 113 49 MASTER 0 0 0 0 0 0 0 0 113 0 228 0 END SMILES for NP0016926 (Thermoactinoamide A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])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])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0016926 (Thermoactinoamide A)InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32+/m0/s1 3D Structure for NP0016926 (Thermoactinoamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H62N6O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.9490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.46800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UIQRJAVAEKADLA-IEWQEYRSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA022444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 62350571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589795 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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