Showing NP-Card for Aculeacin A (NP0021083)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:22:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021083 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aculeacin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aculeacin A is found in Aspergillus and Aspergillus aculeatus M-4214. Aculeacin A was first documented in 1977 (PMID: 324959). Based on a literature review very few articles have been published on N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,22-tetraen-18-yl]hexadecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021083 (Aculeacin A)
Mrv1652307042107573D
154157 0 0 0 0 999 V2000
13.6948 3.3787 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6084 1.8612 0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4384 1.4210 1.3560 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3210 -0.0770 1.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1381 -0.6308 0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9995 -2.1142 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9062 -2.7223 0.7734 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4865 -2.4830 0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9040 -2.8431 -0.7986 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2761 -2.1176 -2.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8420 -0.6609 -2.0168 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3041 -0.5917 -1.9145 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9036 0.8680 -1.9150 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4021 1.0267 -1.8193 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8521 0.4153 -0.5482 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3792 0.6007 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.1476 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 0.1671 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 0.3424 0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9042 1.2229 1.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7723 2.6732 1.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7323 3.1316 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 3.1250 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4630 4.0683 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 3.8135 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 3.6970 2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 4.7559 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 2.4046 2.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0178 1.5045 3.4224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5949 0.2666 3.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 1.3759 4.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0831 0.2289 3.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.6756 3.9300 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8617 2.6505 2.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 2.8108 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6899 3.6701 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 2.0396 0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0518 3.1086 -0.9349 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8549 2.6348 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 3.7170 -0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7652 0.9927 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6736 -0.3901 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8991 -0.9485 1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3715 -1.3721 -0.9025 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5617 -1.6324 -1.7794 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9133 -0.5032 -2.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7499 -2.2695 -1.1724 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5378 -2.7527 -2.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7050 -1.2682 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3844 -0.3871 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2898 0.5344 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5423 0.6056 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4498 1.5306 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8694 -0.2666 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9744 -1.1777 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 -0.9786 -1.7202 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 -1.7796 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 -1.4012 -3.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 -3.0387 -2.3061 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5882 -4.2450 -2.5875 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7313 -4.9840 -1.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1022 -5.0287 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 -4.2835 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2214 -3.1598 -0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -2.3104 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 -1.7456 0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 -1.9294 -1.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0692 -0.7127 -1.9156 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7462 0.4606 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 -0.4230 -2.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 -1.9347 -0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 -0.9850 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -1.2608 2.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2095 3.7047 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2743 3.6950 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6818 3.8276 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4597 1.5547 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5571 1.4892 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5698 1.8773 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4933 1.8008 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2554 -0.5154 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4388 -0.3461 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1242 -0.4264 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3998 -0.0892 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9671 -2.4961 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1000 -2.5337 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1190 -3.8608 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0608 -2.4391 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2313 -1.4297 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9084 -3.0922 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 -2.8925 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1810 -3.9350 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2971 -2.1563 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6487 -2.5749 -2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2934 -0.0444 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0941 -0.2443 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0055 -1.0258 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9126 -1.1546 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3720 1.3586 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 1.3973 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1447 2.1037 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 0.5917 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 0.8495 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -0.7006 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -0.2902 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 0.8362 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 0.8221 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 1.1073 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 3.2247 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 3.4303 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 2.3244 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 4.6005 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 4.3936 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.9033 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 2.0220 4.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -0.3815 3.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 1.2739 5.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1476 0.5182 3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0168 -0.6789 4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 -0.0777 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 3.4903 4.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0387 2.6871 4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 1.7262 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 3.9421 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 2.2265 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6630 1.9998 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 3.5525 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2443 4.6976 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7735 1.3838 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 -2.3477 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1913 -2.3436 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0348 0.2841 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5916 -3.0968 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6607 -3.7351 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2062 -0.4446 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8041 1.2054 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0445 2.4320 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0773 -0.2020 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4610 -1.8597 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 0.0219 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -3.1443 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 -4.0195 -3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -4.9615 -3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -6.0754 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5069 -5.6966 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -3.8508 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 -5.0194 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6671 -2.7518 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 -1.0441 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 0.7698 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 1.3661 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 0.3487 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 0.4939 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -2.8745 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
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54 55 2 0 0 0 0
44 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
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60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 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 1 0 0 0 0
72 73 2 0 0 0 0
72 19 1 0 0 0 0
34 28 1 0 0 0 0
55 49 1 0 0 0 0
64 59 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
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13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 6 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 1 0 0 0
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71154 1 0 0 0 0
M END
3D MOL for NP0021083 (Aculeacin A)
RDKit 3D
154157 0 0 0 0 0 0 0 0999 V2000
13.6948 3.3787 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6084 1.8612 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4384 1.4210 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3210 -0.0770 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1381 -0.6308 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9995 -2.1142 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9062 -2.7223 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4865 -2.4830 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9040 -2.8431 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2761 -2.1176 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8420 -0.6609 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 -0.5917 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9036 0.8680 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4021 1.0267 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 0.4153 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 0.6007 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.1476 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 0.1671 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 0.3424 0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9042 1.2229 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 2.6732 1.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7323 3.1316 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 3.1250 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4630 4.0683 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 3.8135 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 3.6970 2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 4.7559 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 2.4046 2.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0178 1.5045 3.4224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5949 0.2666 3.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 1.3759 4.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0831 0.2289 3.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.6756 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 2.6505 2.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 2.8108 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6899 3.6701 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 2.0396 0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0518 3.1086 -0.9349 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.8694 -0.2666 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1447 2.1037 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 0.5917 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 0.8495 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0019 3.2247 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
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21109 1 1
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32120 1 0
33121 1 0
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68149 1 6
69150 1 0
69151 1 0
69152 1 0
70153 1 0
71154 1 0
M END
3D SDF for NP0021083 (Aculeacin A)
Mrv1652307042107573D
154157 0 0 0 0 999 V2000
13.6948 3.3787 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6084 1.8612 0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4384 1.4210 1.3560 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3210 -0.0770 1.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1381 -0.6308 0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9995 -2.1142 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9062 -2.7223 0.7734 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4865 -2.4830 0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9040 -2.8431 -0.7986 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2761 -2.1176 -2.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8420 -0.6609 -2.0168 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3041 -0.5917 -1.9145 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9036 0.8680 -1.9150 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4021 1.0267 -1.8193 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8521 0.4153 -0.5482 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3792 0.6007 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.1476 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 0.1671 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 0.3424 0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9042 1.2229 1.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7723 2.6732 1.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.6023 3.1250 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1275 -0.4230 -2.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 -1.9347 -0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 -0.9850 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -1.2608 2.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2095 3.7047 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2743 3.6950 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6818 3.8276 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4597 1.5547 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0608 -2.4391 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9084 -3.0922 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 -2.8925 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0055 -1.0258 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9126 -1.1546 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3720 1.3586 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 1.3973 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1447 2.1037 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 0.5917 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 0.8495 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -0.7006 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -0.2902 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 0.8362 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 0.8221 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 1.1073 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 3.2247 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 3.4303 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0622 0.3487 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 0.4939 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -2.8745 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 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
37 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
44 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 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 1 0 0 0 0
72 73 2 0 0 0 0
72 19 1 0 0 0 0
34 28 1 0 0 0 0
55 49 1 0 0 0 0
64 59 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
15104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 6 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 1 0 0 0
22110 1 0 0 0 0
23111 1 6 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
28114 1 6 0 0 0
29115 1 1 0 0 0
30116 1 0 0 0 0
31117 1 1 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
37123 1 6 0 0 0
38124 1 1 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 0 0 0 0
41129 1 0 0 0 0
44130 1 1 0 0 0
45131 1 6 0 0 0
46132 1 0 0 0 0
47133 1 1 0 0 0
48134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 0 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
55139 1 0 0 0 0
56140 1 0 0 0 0
59141 1 6 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 6 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
67148 1 6 0 0 0
68149 1 6 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
70153 1 0 0 0 0
71154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021083
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28-,29-,32+,33-,34+,35-,37-,38+,39-,40-,41-,42-,43+,46+/m1/s1
> <INCHI_KEY>
YKPHLXGEPNYRPY-ZSOOBDFRSA-N
> <FORMULA>
C50H81N7O16
> <MOLECULAR_WEIGHT>
1036.231
> <EXACT_MASS>
1035.573979556
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
108.64118414092255
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]hexadecanamide
> <ALOGPS_LOGP>
1.37
> <JCHEM_LOGP>
-1.7367102353333355
> <ALOGPS_LOGS>
-3.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.044016630698696
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457594396856585
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5493596370247875
> <JCHEM_POLAR_SURFACE_AREA>
368.18999999999994
> <JCHEM_REFRACTIVITY>
260.8524000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]hexadecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021083 (Aculeacin A)
RDKit 3D
154157 0 0 0 0 0 0 0 0999 V2000
13.6948 3.3787 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6084 1.8612 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4384 1.4210 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3210 -0.0770 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1381 -0.6308 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9995 -2.1142 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9062 -2.7223 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4865 -2.4830 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9040 -2.8431 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2761 -2.1176 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8420 -0.6609 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 -0.5917 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9036 0.8680 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4021 1.0267 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 0.4153 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 0.6007 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.1476 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 0.1671 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 0.3424 0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9042 1.2229 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 2.6732 1.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7323 3.1316 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 3.1250 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4630 4.0683 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 3.8135 2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 3.6970 2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 4.7559 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 2.4046 2.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0178 1.5045 3.4224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5949 0.2666 3.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 1.3759 4.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0831 0.2289 3.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 2.6756 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 2.6505 2.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 2.8108 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6899 3.6701 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 2.0396 0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0518 3.1086 -0.9349 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8549 2.6348 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 3.7170 -0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7652 0.9927 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6736 -0.3901 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8991 -0.9485 1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3715 -1.3721 -0.9025 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5617 -1.6324 -1.7794 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9133 -0.5032 -2.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7499 -2.2695 -1.1724 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5378 -2.7527 -2.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7050 -1.2682 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3844 -0.3871 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2898 0.5344 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5423 0.6056 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4498 1.5306 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8694 -0.2666 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9744 -1.1777 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 -0.9786 -1.7202 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 -1.7796 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 -1.4012 -3.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 -3.0387 -2.3061 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5882 -4.2450 -2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 -4.9840 -1.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1022 -5.0287 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 -4.2835 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2214 -3.1598 -0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -2.3104 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 -1.7456 0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 -1.9294 -1.0870 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0692 -0.7127 -1.9156 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7462 0.4606 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 -0.4230 -2.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 -1.9347 -0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 -0.9850 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -1.2608 2.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2095 3.7047 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2743 3.6950 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6818 3.8276 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4597 1.5547 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5571 1.4892 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5698 1.8773 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4933 1.8008 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2554 -0.5154 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4388 -0.3461 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1242 -0.4264 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3998 -0.0892 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9671 -2.4961 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1000 -2.5337 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1190 -3.8608 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0608 -2.4391 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2313 -1.4297 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9084 -3.0922 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 -2.8925 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1810 -3.9350 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2971 -2.1563 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6487 -2.5749 -2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2934 -0.0444 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0941 -0.2443 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0055 -1.0258 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9126 -1.1546 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3720 1.3586 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 1.3973 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1447 2.1037 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 0.5917 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 0.8495 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -0.7006 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -0.2902 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 0.8362 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0044 0.8221 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 1.1073 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 3.2247 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 3.4303 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 2.3244 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 4.6005 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 4.3936 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.9033 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 2.0220 4.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -0.3815 3.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 1.2739 5.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1476 0.5182 3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0168 -0.6789 4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 -0.0777 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 3.4903 4.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0387 2.6871 4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 1.7262 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 3.9421 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 2.2265 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6630 1.9998 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 3.5525 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2443 4.6976 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7735 1.3838 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 -2.3477 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1913 -2.3436 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0348 0.2841 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5916 -3.0968 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6607 -3.7351 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2062 -0.4446 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8041 1.2054 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0445 2.4320 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0773 -0.2020 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4610 -1.8597 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 0.0219 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -3.1443 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 -4.0195 -3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 -4.9615 -3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -6.0754 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5069 -5.6966 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -3.8508 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 -5.0194 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6671 -2.7518 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 -1.0441 -2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 0.7698 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 1.3661 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 0.3487 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 0.4939 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -2.8745 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
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38 39 1 0
38 40 1 0
37 41 1 0
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42 44 1 0
44 45 1 0
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45 47 1 0
47 48 1 0
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49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
52 54 1 0
54 55 2 0
44 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
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64 65 1 0
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65 67 1 0
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68 70 1 0
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71 72 1 0
72 73 2 0
72 19 1 0
34 28 1 0
55 49 1 0
64 59 1 0
1 74 1 0
1 75 1 0
1 76 1 0
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3 79 1 0
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6 85 1 0
6 86 1 0
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8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 0
13100 1 0
14101 1 0
14102 1 0
15103 1 0
15104 1 0
18105 1 0
19106 1 6
20107 1 0
20108 1 0
21109 1 1
22110 1 0
23111 1 6
24112 1 0
25113 1 0
28114 1 6
29115 1 1
30116 1 0
31117 1 1
32118 1 0
32119 1 0
32120 1 0
33121 1 0
33122 1 0
37123 1 6
38124 1 1
39125 1 0
39126 1 0
39127 1 0
40128 1 0
41129 1 0
44130 1 1
45131 1 6
46132 1 0
47133 1 1
48134 1 0
50135 1 0
51136 1 0
53137 1 0
54138 1 0
55139 1 0
56140 1 0
59141 1 6
60142 1 0
60143 1 0
61144 1 6
62145 1 0
63146 1 0
63147 1 0
67148 1 6
68149 1 6
69150 1 0
69151 1 0
69152 1 0
70153 1 0
71154 1 0
M END
PDB for NP0021083 (Aculeacin 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 13.695 3.379 0.472 0.00 0.00 C+0 HETATM 2 C UNK 0 13.608 1.861 0.517 0.00 0.00 C+0 HETATM 3 C UNK 0 12.438 1.421 1.356 0.00 0.00 C+0 HETATM 4 C UNK 0 12.321 -0.077 1.435 0.00 0.00 C+0 HETATM 5 C UNK 0 12.138 -0.631 0.036 0.00 0.00 C+0 HETATM 6 C UNK 0 11.999 -2.114 0.024 0.00 0.00 C+0 HETATM 7 C UNK 0 10.906 -2.722 0.773 0.00 0.00 C+0 HETATM 8 C UNK 0 9.486 -2.483 0.504 0.00 0.00 C+0 HETATM 9 C UNK 0 8.904 -2.843 -0.799 0.00 0.00 C+0 HETATM 10 C UNK 0 9.276 -2.118 -2.022 0.00 0.00 C+0 HETATM 11 C UNK 0 8.842 -0.661 -2.017 0.00 0.00 C+0 HETATM 12 C UNK 0 7.304 -0.592 -1.915 0.00 0.00 C+0 HETATM 13 C UNK 0 6.904 0.868 -1.915 0.00 0.00 C+0 HETATM 14 C UNK 0 5.402 1.027 -1.819 0.00 0.00 C+0 HETATM 15 C UNK 0 4.852 0.415 -0.548 0.00 0.00 C+0 HETATM 16 C UNK 0 3.379 0.601 -0.534 0.00 0.00 C+0 HETATM 17 O UNK 0 2.789 1.148 -1.507 0.00 0.00 O+0 HETATM 18 N UNK 0 2.634 0.167 0.565 0.00 0.00 N+0 HETATM 19 C UNK 0 1.168 0.342 0.595 0.00 0.00 C+0 HETATM 20 C UNK 0 0.904 1.223 1.805 0.00 0.00 C+0 HETATM 21 C UNK 0 0.772 2.673 1.500 0.00 0.00 C+0 HETATM 22 O UNK 0 1.732 3.132 0.603 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.602 3.125 1.105 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.463 4.068 0.093 0.00 0.00 O+0 HETATM 25 N UNK 0 -1.301 3.813 2.202 0.00 0.00 N+0 HETATM 26 C UNK 0 -2.701 3.697 2.396 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.330 4.756 2.706 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.446 2.405 2.252 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.018 1.504 3.422 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.595 0.267 3.005 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.288 1.376 4.267 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.083 0.229 3.720 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.986 2.676 3.930 0.00 0.00 C+0 HETATM 34 N UNK 0 -4.862 2.651 2.455 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.781 2.811 1.412 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.690 3.670 1.548 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.784 2.040 0.122 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.052 3.109 -0.935 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.855 2.635 -2.342 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.277 3.717 -0.775 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.765 0.993 0.144 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.674 -0.390 0.146 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.899 -0.949 1.311 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.372 -1.372 -0.903 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.562 -1.632 -1.779 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.913 -0.503 -2.501 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.750 -2.269 -1.172 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.538 -2.753 -2.287 0.00 0.00 O+0 HETATM 49 C UNK 0 -9.705 -1.268 -0.573 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.384 -0.387 -1.406 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.290 0.534 -0.879 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.542 0.606 0.468 0.00 0.00 C+0 HETATM 53 O UNK 0 -12.450 1.531 0.998 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.869 -0.267 1.285 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.974 -1.178 0.766 0.00 0.00 C+0 HETATM 56 N UNK 0 -5.212 -0.979 -1.720 0.00 0.00 N+0 HETATM 57 C UNK 0 -4.473 -1.780 -2.571 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.364 -1.401 -3.808 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.756 -3.039 -2.306 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.588 -4.245 -2.587 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.731 -4.984 -1.299 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.102 -5.029 -0.962 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.897 -4.284 -0.290 0.00 0.00 C+0 HETATM 64 N UNK 0 -3.221 -3.160 -0.964 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.243 -2.310 -0.466 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.428 -1.746 0.673 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.928 -1.929 -1.087 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.069 -0.713 -1.916 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.746 0.461 -1.330 0.00 0.00 C+0 HETATM 70 O UNK 0 0.128 -0.423 -2.612 0.00 0.00 O+0 HETATM 71 N UNK 0 0.107 -1.935 -0.091 0.00 0.00 N+0 HETATM 72 C UNK 0 0.543 -0.985 0.819 0.00 0.00 C+0 HETATM 73 O UNK 0 0.403 -1.261 2.076 0.00 0.00 O+0 HETATM 74 H UNK 0 14.210 3.705 -0.458 0.00 0.00 H+0 HETATM 75 H UNK 0 14.274 3.695 1.354 0.00 0.00 H+0 HETATM 76 H UNK 0 12.682 3.828 0.479 0.00 0.00 H+0 HETATM 77 H UNK 0 13.460 1.555 -0.555 0.00 0.00 H+0 HETATM 78 H UNK 0 14.557 1.489 0.939 0.00 0.00 H+0 HETATM 79 H UNK 0 12.570 1.877 2.371 0.00 0.00 H+0 HETATM 80 H UNK 0 11.493 1.801 0.894 0.00 0.00 H+0 HETATM 81 H UNK 0 13.255 -0.515 1.875 0.00 0.00 H+0 HETATM 82 H UNK 0 11.439 -0.346 2.038 0.00 0.00 H+0 HETATM 83 H UNK 0 13.124 -0.426 -0.505 0.00 0.00 H+0 HETATM 84 H UNK 0 11.400 -0.089 -0.526 0.00 0.00 H+0 HETATM 85 H UNK 0 12.967 -2.496 0.516 0.00 0.00 H+0 HETATM 86 H UNK 0 12.100 -2.534 -1.009 0.00 0.00 H+0 HETATM 87 H UNK 0 11.119 -3.861 0.759 0.00 0.00 H+0 HETATM 88 H UNK 0 11.061 -2.439 1.880 0.00 0.00 H+0 HETATM 89 H UNK 0 9.231 -1.430 0.821 0.00 0.00 H+0 HETATM 90 H UNK 0 8.908 -3.092 1.283 0.00 0.00 H+0 HETATM 91 H UNK 0 7.774 -2.893 -0.762 0.00 0.00 H+0 HETATM 92 H UNK 0 9.181 -3.935 -0.980 0.00 0.00 H+0 HETATM 93 H UNK 0 10.297 -2.156 -2.375 0.00 0.00 H+0 HETATM 94 H UNK 0 8.649 -2.575 -2.862 0.00 0.00 H+0 HETATM 95 H UNK 0 9.293 -0.044 -1.248 0.00 0.00 H+0 HETATM 96 H UNK 0 9.094 -0.244 -3.009 0.00 0.00 H+0 HETATM 97 H UNK 0 7.005 -1.026 -0.962 0.00 0.00 H+0 HETATM 98 H UNK 0 6.913 -1.155 -2.759 0.00 0.00 H+0 HETATM 99 H UNK 0 7.372 1.359 -1.049 0.00 0.00 H+0 HETATM 100 H UNK 0 7.232 1.397 -2.831 0.00 0.00 H+0 HETATM 101 H UNK 0 5.145 2.104 -1.776 0.00 0.00 H+0 HETATM 102 H UNK 0 4.868 0.592 -2.676 0.00 0.00 H+0 HETATM 103 H UNK 0 5.322 0.850 0.345 0.00 0.00 H+0 HETATM 104 H UNK 0 5.022 -0.701 -0.580 0.00 0.00 H+0 HETATM 105 H UNK 0 3.082 -0.290 1.393 0.00 0.00 H+0 HETATM 106 H UNK 0 0.910 0.836 -0.332 0.00 0.00 H+0 HETATM 107 H UNK 0 0.004 0.822 2.327 0.00 0.00 H+0 HETATM 108 H UNK 0 1.737 1.107 2.560 0.00 0.00 H+0 HETATM 109 H UNK 0 1.002 3.225 2.462 0.00 0.00 H+0 HETATM 110 H UNK 0 1.330 3.430 -0.267 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.270 2.324 0.801 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.293 4.601 -0.011 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.707 4.394 2.829 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.216 1.903 1.311 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.276 2.022 4.074 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.750 -0.382 3.754 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.054 1.274 5.344 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.148 0.518 3.531 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.017 -0.679 4.348 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.701 -0.078 2.701 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.396 3.490 4.350 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.039 2.687 4.242 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.744 1.726 -0.022 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.286 3.942 -0.802 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.838 2.227 -2.522 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.663 2.000 -2.739 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.882 3.553 -3.009 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.244 4.698 -0.888 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.774 1.384 0.197 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.132 -2.348 -0.395 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.191 -2.344 -2.639 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.035 0.284 -1.900 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.592 -3.097 -0.491 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.661 -3.735 -2.177 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.206 -0.445 -2.457 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.804 1.205 -1.541 0.00 0.00 H+0 HETATM 137 H UNK 0 -12.044 2.432 1.258 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.077 -0.202 2.350 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.461 -1.860 1.454 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.940 0.022 -1.632 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.840 -3.144 -2.967 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.566 -4.019 -3.090 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.103 -4.962 -3.317 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.451 -6.075 -1.397 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.507 -5.697 -1.573 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.540 -3.851 0.506 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.207 -5.019 0.145 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.667 -2.752 -1.825 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.739 -1.044 -2.784 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.691 0.770 -1.875 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.087 1.366 -1.490 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.062 0.349 -0.282 0.00 0.00 H+0 HETATM 153 H UNK 0 0.100 0.494 -2.983 0.00 0.00 H+0 HETATM 154 H UNK 0 0.636 -2.874 -0.040 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 79 80 CONECT 4 3 5 81 82 CONECT 5 4 6 83 84 CONECT 6 5 7 85 86 CONECT 7 6 8 87 88 CONECT 8 7 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 13 97 98 CONECT 13 12 14 99 100 CONECT 14 13 15 101 102 CONECT 15 14 16 103 104 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 105 CONECT 19 18 20 72 106 CONECT 20 19 21 107 108 CONECT 21 20 22 23 109 CONECT 22 21 110 CONECT 23 21 24 25 111 CONECT 24 23 112 CONECT 25 23 26 113 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 114 CONECT 29 28 30 31 115 CONECT 30 29 116 CONECT 31 29 32 33 117 CONECT 32 31 118 119 120 CONECT 33 31 34 121 122 CONECT 34 33 35 28 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 123 CONECT 38 37 39 40 124 CONECT 39 38 125 126 127 CONECT 40 38 128 CONECT 41 37 42 129 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 56 130 CONECT 45 44 46 47 131 CONECT 46 45 132 CONECT 47 45 48 49 133 CONECT 48 47 134 CONECT 49 47 50 55 CONECT 50 49 51 135 CONECT 51 50 52 136 CONECT 52 51 53 54 CONECT 53 52 137 CONECT 54 52 55 138 CONECT 55 54 49 139 CONECT 56 44 57 140 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 64 141 CONECT 60 59 61 142 143 CONECT 61 60 62 63 144 CONECT 62 61 145 CONECT 63 61 64 146 147 CONECT 64 63 65 59 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 148 CONECT 68 67 69 70 149 CONECT 69 68 150 151 152 CONECT 70 68 153 CONECT 71 67 72 154 CONECT 72 71 73 19 CONECT 73 72 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 18 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 21 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 31 CONECT 118 32 CONECT 119 32 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 37 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 50 CONECT 136 51 CONECT 137 53 CONECT 138 54 CONECT 139 55 CONECT 140 56 CONECT 141 59 CONECT 142 60 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 63 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 69 CONECT 152 69 CONECT 153 70 CONECT 154 71 MASTER 0 0 0 0 0 0 0 0 154 0 314 0 END SMILES for NP0021083 (Aculeacin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0021083 (Aculeacin A)InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28-,29-,32+,33-,34+,35-,37-,38+,39-,40-,41-,42-,43+,46+/m1/s1 3D Structure for NP0021083 (Aculeacin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H81N7O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1036.2310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1035.57398 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]hexadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]hexadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)NC(=O)[C@H]2[C@H](O)[C@H](C)CN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](NC1=O)[C@@H](C)O)[C@H](O)[C@H](O)C1=CC=C(O)C=C1)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28-,29-,32+,33-,34+,35-,37-,38+,39-,40-,41-,42-,43+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YKPHLXGEPNYRPY-ZSOOBDFRSA-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 | NPA021131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589159 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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