Showing NP-Card for Nystatin A3 (NP0020919)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:15:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020919 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nystatin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nystatin A3 is found in Streptomyces noursei. It was first documented in 1988 (PMID: 3182406). Based on a literature review very few articles have been published on (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-{[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]Nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020919 (Nystatin A3)
Mrv1652307042107543D
159162 0 0 0 0 999 V2000
7.0620 1.2903 -3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 0.6770 -2.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5718 1.3852 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 2.6059 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 2.8133 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 3.8210 -1.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7572 4.8729 -2.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3117 5.7721 -3.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 5.6422 -0.8640 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9492 6.0753 -0.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 7.0589 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 6.7194 0.4197 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1350 6.5219 0.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9739 6.3634 2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 5.3490 0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9006 5.1887 0.8022 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4527 3.8587 0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4705 2.8886 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 3.4556 1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6299 2.1187 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 3.8589 0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4652 2.7904 -0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8294 2.6879 -1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 3.1282 -0.8362 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7278 2.4726 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 2.7880 1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6510 0.9528 0.0319 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7624 0.6147 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7208 -0.1555 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8402 1.1018 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 0.6646 -0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8238 -0.7014 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4194 -1.6505 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3075 -2.9664 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5253 -3.5606 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8109 -4.6468 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 -4.8182 0.6554 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6564 -5.9182 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7693 -5.0466 -0.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1639 -4.9372 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2843 -4.0453 -1.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5802 -4.5305 -3.0665 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.7595 -3.9795 -1.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3162 -5.2872 -1.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -1.2982 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 -2.1509 2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 -3.5193 2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 -3.9761 2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -3.3631 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -2.1287 2.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -1.5670 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -2.2209 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 -3.2648 0.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1653 -2.5558 0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1024 -3.4882 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 -3.3032 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 -1.9861 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 -1.1322 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 -1.4835 -0.5703 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0013 -0.8302 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 -1.0667 -0.8414 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6456 -1.9509 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3872 -1.4860 0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8554 -1.7133 0.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6562 -1.1537 1.6812 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2472 0.1749 1.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2796 -1.9212 2.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8175 -1.3388 4.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7757 -1.9182 3.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4356 -2.8763 4.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1081 -2.3109 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2021 -0.7709 -2.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6829 -1.6595 -3.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 1.5327 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 1.9745 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5158 0.4174 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8324 1.6679 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0544 0.6505 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 4.1740 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 3.6639 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 4.4360 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 6.3623 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 6.5051 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 5.0067 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 5.2403 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 7.7479 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 7.7990 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 6.2371 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 7.4230 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 5.4327 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 4.3919 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 5.5595 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 6.0108 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 5.1639 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 4.0275 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 2.7485 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 4.0230 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 1.8489 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6327 4.3405 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 4.7047 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 1.9190 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0888 4.2431 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 2.8123 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7912 2.7388 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9825 3.1539 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7822 0.5212 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6632 1.2630 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 1.0110 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7180 -0.6735 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 -1.1877 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 -1.4118 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3305 -2.7918 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6125 -3.8558 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9544 -6.7992 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8083 -5.5901 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 -6.2785 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5225 -6.0563 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4631 -4.0204 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7300 -3.0499 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5921 -4.2921 -3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4644 -5.5581 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3003 -3.2607 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 -5.3022 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -0.2955 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 -1.7107 3.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 -4.2953 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -4.8869 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -3.9272 3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 -1.5100 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -0.5255 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 -2.0567 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 -3.7786 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -4.0285 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 -1.6072 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 -2.3332 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 -4.3358 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 -4.1959 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 -1.6950 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 -0.0895 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 -2.5758 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -1.5477 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 0.0056 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -0.3439 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 -0.0947 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2838 -0.4190 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1807 -1.1309 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1008 -2.7817 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7491 -1.2126 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9505 0.8115 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6196 -2.9879 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7878 -1.2970 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 -0.8876 3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4195 -2.6750 4.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3837 -3.8992 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2114 -2.9018 4.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 -0.7944 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 -1.8250 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -2.6692 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -1.1609 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 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
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
33 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 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 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
61 72 1 0 0 0 0
72 73 1 0 0 0 0
31 74 1 0 0 0 0
72 2 1 0 0 0 0
74 22 1 0 0 0 0
43 35 1 0 0 0 0
71 63 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 6 0 0 0
6 79 1 0 0 0 0
6 80 1 0 0 0 0
7 81 1 6 0 0 0
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 6 0 0 0
11 86 1 0 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 6 0 0 0
14 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 6 0 0 0
18 96 1 0 0 0 0
19 97 1 1 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 1 0 0 0
26105 1 0 0 0 0
27106 1 1 0 0 0
30107 1 0 0 0 0
31108 1 6 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 1 0 0 0
35112 1 1 0 0 0
37113 1 1 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
39117 1 6 0 0 0
40118 1 0 0 0 0
41119 1 1 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
48127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 0 0 0 0
52131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 0 0 0 0
58139 1 0 0 0 0
59140 1 1 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 1 0 0 0
63145 1 1 0 0 0
64146 1 0 0 0 0
64147 1 0 0 0 0
65148 1 6 0 0 0
66149 1 0 0 0 0
67150 1 6 0 0 0
68151 1 0 0 0 0
69152 1 1 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
72156 1 1 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
M END
3D MOL for NP0020919 (Nystatin A3)
RDKit 3D
159162 0 0 0 0 0 0 0 0999 V2000
7.0620 1.2903 -3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 0.6770 -2.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5718 1.3852 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 2.6059 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 2.8133 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 3.8210 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 4.8729 -2.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3117 5.7721 -3.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 5.6422 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 6.0753 -0.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 7.0589 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 6.7194 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 6.5219 0.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9739 6.3634 2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 5.3490 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 5.1887 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 3.8587 0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4705 2.8886 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 3.4556 1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6299 2.1187 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 3.8589 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 2.7904 -0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8294 2.6879 -1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 3.1282 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7278 2.4726 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 2.7880 1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6510 0.9528 0.0319 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7624 0.6147 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7208 -0.1555 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8402 1.1018 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 0.6646 -0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8238 -0.7014 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 -1.6505 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3075 -2.9664 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5253 -3.5606 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8109 -4.6468 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 -4.8182 0.6554 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6564 -5.9182 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7693 -5.0466 -0.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1639 -4.9372 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2843 -4.0453 -1.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5802 -4.5305 -3.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7595 -3.9795 -1.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3162 -5.2872 -1.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -1.2982 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 -2.1509 2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
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73158 1 0
73159 1 0
M END
3D SDF for NP0020919 (Nystatin A3)
Mrv1652307042107543D
159162 0 0 0 0 999 V2000
7.0620 1.2903 -3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 0.6770 -2.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5718 1.3852 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9098 2.8133 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 3.8210 -1.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7572 4.8729 -2.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3117 5.7721 -3.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 5.6422 -0.8640 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9492 6.0753 -0.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 7.0589 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 6.7194 0.4197 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1350 6.5219 0.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9739 6.3634 2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 5.3490 0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9006 5.1887 0.8022 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4527 3.8587 0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1912 6.2371 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1707 5.4327 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5697 -4.1959 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 -1.6950 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 -0.0895 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 -2.5758 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -1.5477 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 0.0056 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -0.3439 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 -0.0947 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2838 -0.4190 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1807 -1.1309 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1008 -2.7817 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7491 -1.2126 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9505 0.8115 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6196 -2.9879 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7878 -1.2970 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 -0.8876 3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4195 -2.6750 4.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3837 -3.8992 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2114 -2.9018 4.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 -0.7944 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 -1.8250 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -2.6692 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -1.1609 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 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
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
33 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 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 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
61 72 1 0 0 0 0
72 73 1 0 0 0 0
31 74 1 0 0 0 0
72 2 1 0 0 0 0
74 22 1 0 0 0 0
43 35 1 0 0 0 0
71 63 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 6 0 0 0
6 79 1 0 0 0 0
6 80 1 0 0 0 0
7 81 1 6 0 0 0
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 6 0 0 0
11 86 1 0 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 6 0 0 0
14 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 6 0 0 0
18 96 1 0 0 0 0
19 97 1 1 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 1 0 0 0
26105 1 0 0 0 0
27106 1 1 0 0 0
30107 1 0 0 0 0
31108 1 6 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 1 0 0 0
35112 1 1 0 0 0
37113 1 1 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
38116 1 0 0 0 0
39117 1 6 0 0 0
40118 1 0 0 0 0
41119 1 1 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
48127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 0 0 0 0
52131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 0 0 0 0
58139 1 0 0 0 0
59140 1 1 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 1 0 0 0
63145 1 1 0 0 0
64146 1 0 0 0 0
64147 1 0 0 0 0
65148 1 6 0 0 0
66149 1 0 0 0 0
67150 1 6 0 0 0
68151 1 0 0 0 0
69152 1 1 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
72156 1 1 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020919
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6-,11-9-,14-12-,15-13-,18-16-,19-17-/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44+,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
> <INCHI_KEY>
IKYMLQOHQLVORI-BQZZFESPSA-N
> <FORMULA>
C53H85NO20
> <MOLECULAR_WEIGHT>
1056.25
> <EXACT_MASS>
1055.566494141
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
112.4775007691489
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19Z,21Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
> <ALOGPS_LOGP>
-3.01
> <JCHEM_LOGP>
-1.7616139183877102
> <ALOGPS_LOGS>
-4.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.80446014327147
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.61159308949324
> <JCHEM_PKA_STRONGEST_BASIC>
9.113055938015448
> <JCHEM_POLAR_SURFACE_AREA>
358.30000000000007
> <JCHEM_REFRACTIVITY>
272.9128
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19Z,21Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020919 (Nystatin A3)
RDKit 3D
159162 0 0 0 0 0 0 0 0999 V2000
7.0620 1.2903 -3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 0.6770 -2.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5718 1.3852 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 2.6059 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 2.8133 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 3.8210 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 4.8729 -2.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3117 5.7721 -3.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 5.6422 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 6.0753 -0.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 7.0589 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 6.7194 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 6.5219 0.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9739 6.3634 2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 5.3490 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 5.1887 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 3.8587 0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4705 2.8886 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 3.4556 1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6299 2.1187 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 3.8589 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 2.7904 -0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8294 2.6879 -1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 3.1282 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7278 2.4726 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 2.7880 1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6510 0.9528 0.0319 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7624 0.6147 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7208 -0.1555 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8402 1.1018 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 0.6646 -0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8238 -0.7014 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 -1.6505 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3075 -2.9664 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5253 -3.5606 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8109 -4.6468 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 -4.8182 0.6554 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6564 -5.9182 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7693 -5.0466 -0.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1639 -4.9372 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2843 -4.0453 -1.7426 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5802 -4.5305 -3.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7595 -3.9795 -1.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3162 -5.2872 -1.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -1.2982 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 -2.1509 2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 -3.5193 2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 -3.9761 2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 -3.3631 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -2.1287 2.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -1.5670 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -2.2209 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 -3.2648 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -2.5558 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 -3.4882 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 -3.3032 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 -1.9861 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 -1.1322 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 -1.4835 -0.5703 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0013 -0.8302 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 -1.0667 -0.8414 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6456 -1.9509 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3872 -1.4860 0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8554 -1.7133 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6562 -1.1537 1.6812 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2472 0.1749 1.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2796 -1.9212 2.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8175 -1.3388 4.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7757 -1.9182 3.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4356 -2.8763 4.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1081 -2.3109 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2021 -0.7709 -2.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6829 -1.6595 -3.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 1.5327 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 1.9745 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5158 0.4174 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8324 1.6679 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0544 0.6505 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3262 4.1740 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 3.6639 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 4.4360 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 6.3623 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 6.5051 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 5.0067 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 5.2403 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 7.7479 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 7.7990 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 6.2371 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 7.4230 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 5.4327 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 4.3919 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 5.5595 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 6.0108 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 5.1639 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 4.0275 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 2.7485 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 4.0230 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 1.8489 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6327 4.3405 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 4.7047 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 1.9190 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0888 4.2431 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 2.8123 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7912 2.7388 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9825 3.1539 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7822 0.5212 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6632 1.2630 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 1.0110 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7180 -0.6735 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 -1.1877 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 -1.4118 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3305 -2.7918 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6125 -3.8558 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9544 -6.7992 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8083 -5.5901 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 -6.2785 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5225 -6.0563 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4631 -4.0204 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7300 -3.0499 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5921 -4.2921 -3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4644 -5.5581 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3003 -3.2607 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 -5.3022 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -0.2955 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 -1.7107 3.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 -4.2953 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -4.8869 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 -3.9272 3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 -1.5100 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -0.5255 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6026 -2.0567 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 -3.7786 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -4.0285 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 -1.6072 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 -2.3332 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 -4.3358 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 -4.1959 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 -1.6950 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 -0.0895 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 -2.5758 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 -1.5477 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 0.0056 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -0.3439 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 -0.0947 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2838 -0.4190 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1807 -1.1309 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1008 -2.7817 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7491 -1.2126 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9505 0.8115 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6196 -2.9879 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7878 -1.2970 4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 -0.8876 3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4195 -2.6750 4.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3837 -3.8992 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2114 -2.9018 4.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 -0.7944 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5176 -1.8250 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -2.6692 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -1.1609 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 6
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
27 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
33 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
61 72 1 0
72 73 1 0
31 74 1 0
72 2 1 0
74 22 1 0
43 35 1 0
71 63 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 6
6 79 1 0
6 80 1 0
7 81 1 6
8 82 1 0
9 83 1 0
9 84 1 0
10 85 1 6
11 86 1 0
12 87 1 0
12 88 1 0
13 89 1 6
14 90 1 0
15 91 1 0
15 92 1 0
16 93 1 0
16 94 1 0
17 95 1 6
18 96 1 0
19 97 1 1
20 98 1 0
21 99 1 0
21100 1 0
23101 1 0
24102 1 0
24103 1 0
25104 1 1
26105 1 0
27106 1 1
30107 1 0
31108 1 6
32109 1 0
32110 1 0
33111 1 1
35112 1 1
37113 1 1
38114 1 0
38115 1 0
38116 1 0
39117 1 6
40118 1 0
41119 1 1
42120 1 0
42121 1 0
43122 1 6
44123 1 0
45124 1 0
46125 1 0
47126 1 0
48127 1 0
49128 1 0
50129 1 0
51130 1 0
52131 1 0
53132 1 0
53133 1 0
54134 1 0
54135 1 0
55136 1 0
56137 1 0
57138 1 0
58139 1 0
59140 1 1
60141 1 0
60142 1 0
60143 1 0
61144 1 1
63145 1 1
64146 1 0
64147 1 0
65148 1 6
66149 1 0
67150 1 6
68151 1 0
69152 1 1
70153 1 0
70154 1 0
70155 1 0
72156 1 1
73157 1 0
73158 1 0
73159 1 0
M END
PDB for NP0020919 (Nystatin A3)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 7.062 1.290 -3.405 0.00 0.00 C+0 HETATM 2 C UNK 0 5.873 0.677 -2.650 0.00 0.00 C+0 HETATM 3 O UNK 0 5.572 1.385 -1.500 0.00 0.00 O+0 HETATM 4 C UNK 0 5.039 2.606 -1.292 0.00 0.00 C+0 HETATM 5 O UNK 0 3.910 2.813 -0.738 0.00 0.00 O+0 HETATM 6 C UNK 0 5.775 3.821 -1.717 0.00 0.00 C+0 HETATM 7 C UNK 0 4.757 4.873 -2.104 0.00 0.00 C+0 HETATM 8 O UNK 0 5.312 5.772 -3.043 0.00 0.00 O+0 HETATM 9 C UNK 0 4.395 5.642 -0.864 0.00 0.00 C+0 HETATM 10 C UNK 0 2.949 6.075 -0.881 0.00 0.00 C+0 HETATM 11 O UNK 0 2.793 7.059 -1.876 0.00 0.00 O+0 HETATM 12 C UNK 0 2.561 6.719 0.420 0.00 0.00 C+0 HETATM 13 C UNK 0 1.135 6.522 0.812 0.00 0.00 C+0 HETATM 14 O UNK 0 0.974 6.363 2.199 0.00 0.00 O+0 HETATM 15 C UNK 0 0.472 5.349 0.133 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.901 5.189 0.802 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.453 3.859 0.283 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.471 2.889 0.362 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.691 3.456 1.052 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.630 2.119 1.352 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.886 3.859 0.253 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.465 2.790 -0.610 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.829 2.688 -1.850 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.938 3.128 -0.836 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.728 2.473 0.250 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.263 2.788 1.527 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.651 0.953 0.032 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.762 0.615 -0.890 0.00 0.00 C+0 HETATM 29 O UNK 0 -8.721 -0.156 -0.539 0.00 0.00 O+0 HETATM 30 O UNK 0 -7.840 1.102 -2.177 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.354 0.665 -0.616 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.824 -0.701 -0.583 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.419 -1.651 0.419 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.308 -2.966 0.063 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.525 -3.561 -0.130 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.811 -4.647 0.656 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.195 -4.818 0.655 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.656 -5.918 1.560 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.769 -5.047 -0.716 0.00 0.00 C+0 HETATM 40 O UNK 0 -10.164 -4.937 -0.597 0.00 0.00 O+0 HETATM 41 C UNK 0 -8.284 -4.045 -1.743 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.580 -4.531 -3.067 0.00 0.00 N+0 HETATM 43 C UNK 0 -6.760 -3.979 -1.568 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.316 -5.287 -1.768 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.889 -1.298 1.756 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.890 -2.151 2.777 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.490 -3.519 2.659 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.287 -3.976 2.356 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.056 -3.363 2.827 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.668 -2.129 2.572 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.632 -1.567 1.232 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.226 -2.221 0.149 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.166 -3.265 0.313 0.00 0.00 C+0 HETATM 54 C UNK 0 1.165 -2.556 0.193 0.00 0.00 C+0 HETATM 55 C UNK 0 2.102 -3.488 -0.501 0.00 0.00 C+0 HETATM 56 C UNK 0 2.467 -3.303 -1.757 0.00 0.00 C+0 HETATM 57 C UNK 0 2.708 -1.986 -2.308 0.00 0.00 C+0 HETATM 58 C UNK 0 3.466 -1.132 -1.633 0.00 0.00 C+0 HETATM 59 C UNK 0 4.396 -1.484 -0.570 0.00 0.00 C+0 HETATM 60 C UNK 0 4.001 -0.830 0.771 0.00 0.00 C+0 HETATM 61 C UNK 0 5.801 -1.067 -0.841 0.00 0.00 C+0 HETATM 62 O UNK 0 6.646 -1.951 -0.186 0.00 0.00 O+0 HETATM 63 C UNK 0 7.387 -1.486 0.841 0.00 0.00 C+0 HETATM 64 C UNK 0 8.855 -1.713 0.527 0.00 0.00 C+0 HETATM 65 C UNK 0 9.656 -1.154 1.681 0.00 0.00 C+0 HETATM 66 O UNK 0 9.247 0.175 1.865 0.00 0.00 O+0 HETATM 67 C UNK 0 9.280 -1.921 2.916 0.00 0.00 C+0 HETATM 68 O UNK 0 9.818 -1.339 4.041 0.00 0.00 O+0 HETATM 69 C UNK 0 7.776 -1.918 3.077 0.00 0.00 C+0 HETATM 70 C UNK 0 7.436 -2.876 4.198 0.00 0.00 C+0 HETATM 71 O UNK 0 7.108 -2.311 1.950 0.00 0.00 O+0 HETATM 72 C UNK 0 6.202 -0.771 -2.237 0.00 0.00 C+0 HETATM 73 C UNK 0 5.683 -1.660 -3.305 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.401 1.533 -0.022 0.00 0.00 O+0 HETATM 75 H UNK 0 6.672 1.974 -4.154 0.00 0.00 H+0 HETATM 76 H UNK 0 7.516 0.417 -3.947 0.00 0.00 H+0 HETATM 77 H UNK 0 7.832 1.668 -2.731 0.00 0.00 H+0 HETATM 78 H UNK 0 5.054 0.651 -3.398 0.00 0.00 H+0 HETATM 79 H UNK 0 6.326 4.174 -0.793 0.00 0.00 H+0 HETATM 80 H UNK 0 6.542 3.664 -2.469 0.00 0.00 H+0 HETATM 81 H UNK 0 3.863 4.436 -2.599 0.00 0.00 H+0 HETATM 82 H UNK 0 5.972 6.362 -2.568 0.00 0.00 H+0 HETATM 83 H UNK 0 5.086 6.505 -0.761 0.00 0.00 H+0 HETATM 84 H UNK 0 4.539 5.007 0.057 0.00 0.00 H+0 HETATM 85 H UNK 0 2.314 5.240 -1.170 0.00 0.00 H+0 HETATM 86 H UNK 0 2.169 7.748 -1.582 0.00 0.00 H+0 HETATM 87 H UNK 0 2.858 7.799 0.446 0.00 0.00 H+0 HETATM 88 H UNK 0 3.191 6.237 1.220 0.00 0.00 H+0 HETATM 89 H UNK 0 0.550 7.423 0.543 0.00 0.00 H+0 HETATM 90 H UNK 0 1.171 5.433 2.469 0.00 0.00 H+0 HETATM 91 H UNK 0 0.995 4.392 0.295 0.00 0.00 H+0 HETATM 92 H UNK 0 0.252 5.559 -0.930 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.548 6.011 0.475 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.784 5.164 1.911 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.667 4.027 -0.805 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.237 2.749 1.303 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.669 4.023 2.015 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.221 1.849 2.105 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.633 4.340 0.934 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.598 4.705 -0.442 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.180 1.919 -1.837 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.089 4.243 -0.741 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.311 2.812 -1.809 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.791 2.739 0.207 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.982 3.154 2.091 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.782 0.521 1.034 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.663 1.263 -2.706 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.401 1.011 -1.685 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.718 -0.674 -0.519 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.017 -1.188 -1.590 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.527 -1.412 0.478 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.330 -2.792 0.072 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.613 -3.856 1.055 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.954 -6.799 1.524 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.808 -5.590 2.605 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.651 -6.279 1.167 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.523 -6.056 -1.075 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.463 -4.020 -0.768 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.730 -3.050 -1.540 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.592 -4.292 -3.260 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.464 -5.558 -3.092 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.300 -3.261 -2.261 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.352 -5.302 -1.861 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.492 -0.296 1.893 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.248 -1.711 3.737 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.263 -4.295 2.872 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.158 -4.887 1.730 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.328 -3.927 3.463 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.360 -1.510 3.434 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.956 -0.526 1.080 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.603 -2.057 -0.831 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.203 -3.779 1.274 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.290 -4.029 -0.499 0.00 0.00 H+0 HETATM 134 H UNK 0 1.039 -1.607 -0.341 0.00 0.00 H+0 HETATM 135 H UNK 0 1.537 -2.333 1.210 0.00 0.00 H+0 HETATM 136 H UNK 0 2.482 -4.336 0.049 0.00 0.00 H+0 HETATM 137 H UNK 0 2.570 -4.196 -2.371 0.00 0.00 H+0 HETATM 138 H UNK 0 2.274 -1.695 -3.290 0.00 0.00 H+0 HETATM 139 H UNK 0 3.337 -0.090 -1.938 0.00 0.00 H+0 HETATM 140 H UNK 0 4.396 -2.576 -0.331 0.00 0.00 H+0 HETATM 141 H UNK 0 4.085 -1.548 1.608 0.00 0.00 H+0 HETATM 142 H UNK 0 4.708 0.006 1.015 0.00 0.00 H+0 HETATM 143 H UNK 0 3.007 -0.344 0.696 0.00 0.00 H+0 HETATM 144 H UNK 0 5.960 -0.095 -0.274 0.00 0.00 H+0 HETATM 145 H UNK 0 7.284 -0.419 1.099 0.00 0.00 H+0 HETATM 146 H UNK 0 9.181 -1.131 -0.377 0.00 0.00 H+0 HETATM 147 H UNK 0 9.101 -2.782 0.374 0.00 0.00 H+0 HETATM 148 H UNK 0 10.749 -1.213 1.494 0.00 0.00 H+0 HETATM 149 H UNK 0 9.950 0.812 1.571 0.00 0.00 H+0 HETATM 150 H UNK 0 9.620 -2.988 2.821 0.00 0.00 H+0 HETATM 151 H UNK 0 10.788 -1.297 4.074 0.00 0.00 H+0 HETATM 152 H UNK 0 7.494 -0.888 3.393 0.00 0.00 H+0 HETATM 153 H UNK 0 6.420 -2.675 4.623 0.00 0.00 H+0 HETATM 154 H UNK 0 7.384 -3.899 3.756 0.00 0.00 H+0 HETATM 155 H UNK 0 8.211 -2.902 4.993 0.00 0.00 H+0 HETATM 156 H UNK 0 7.342 -0.794 -2.333 0.00 0.00 H+0 HETATM 157 H UNK 0 6.518 -1.825 -4.059 0.00 0.00 H+0 HETATM 158 H UNK 0 5.394 -2.669 -3.005 0.00 0.00 H+0 HETATM 159 H UNK 0 4.891 -1.161 -3.940 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 72 78 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 79 80 CONECT 7 6 8 9 81 CONECT 8 7 82 CONECT 9 7 10 83 84 CONECT 10 9 11 12 85 CONECT 11 10 86 CONECT 12 10 13 87 88 CONECT 13 12 14 15 89 CONECT 14 13 90 CONECT 15 13 16 91 92 CONECT 16 15 17 93 94 CONECT 17 16 18 19 95 CONECT 18 17 96 CONECT 19 17 20 21 97 CONECT 20 19 98 CONECT 21 19 22 99 100 CONECT 22 21 23 24 74 CONECT 23 22 101 CONECT 24 22 25 102 103 CONECT 25 24 26 27 104 CONECT 26 25 105 CONECT 27 25 28 31 106 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 107 CONECT 31 27 32 74 108 CONECT 32 31 33 109 110 CONECT 33 32 34 45 111 CONECT 34 33 35 CONECT 35 34 36 43 112 CONECT 36 35 37 CONECT 37 36 38 39 113 CONECT 38 37 114 115 116 CONECT 39 37 40 41 117 CONECT 40 39 118 CONECT 41 39 42 43 119 CONECT 42 41 120 121 CONECT 43 41 44 35 122 CONECT 44 43 123 CONECT 45 33 46 124 CONECT 46 45 47 125 CONECT 47 46 48 126 CONECT 48 47 49 127 CONECT 49 48 50 128 CONECT 50 49 51 129 CONECT 51 50 52 130 CONECT 52 51 53 131 CONECT 53 52 54 132 133 CONECT 54 53 55 134 135 CONECT 55 54 56 136 CONECT 56 55 57 137 CONECT 57 56 58 138 CONECT 58 57 59 139 CONECT 59 58 60 61 140 CONECT 60 59 141 142 143 CONECT 61 59 62 72 144 CONECT 62 61 63 CONECT 63 62 64 71 145 CONECT 64 63 65 146 147 CONECT 65 64 66 67 148 CONECT 66 65 149 CONECT 67 65 68 69 150 CONECT 68 67 151 CONECT 69 67 70 71 152 CONECT 70 69 153 154 155 CONECT 71 69 63 CONECT 72 61 73 2 156 CONECT 73 72 157 158 159 CONECT 74 31 22 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 6 CONECT 80 6 CONECT 81 7 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 14 CONECT 91 15 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 21 CONECT 100 21 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 30 CONECT 108 31 CONECT 109 32 CONECT 110 32 CONECT 111 33 CONECT 112 35 CONECT 113 37 CONECT 114 38 CONECT 115 38 CONECT 116 38 CONECT 117 39 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 45 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 54 CONECT 136 55 CONECT 137 56 CONECT 138 57 CONECT 139 58 CONECT 140 59 CONECT 141 60 CONECT 142 60 CONECT 143 60 CONECT 144 61 CONECT 145 63 CONECT 146 64 CONECT 147 64 CONECT 148 65 CONECT 149 66 CONECT 150 67 CONECT 151 68 CONECT 152 69 CONECT 153 70 CONECT 154 70 CONECT 155 70 CONECT 156 72 CONECT 157 73 CONECT 158 73 CONECT 159 73 MASTER 0 0 0 0 0 0 0 0 159 0 324 0 END SMILES for NP0020919 (Nystatin A3)[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[H] INCHI for NP0020919 (Nystatin A3)InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6-,11-9-,14-12-,15-13-,18-16-,19-17-/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44+,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1 3D Structure for NP0020919 (Nystatin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H85NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1056.2500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1055.56649 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19Z,21Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19Z,21Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1OC(C[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](C)\C=C/C=C\CCC=CC=CC=CC=C[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@@H]1C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6-,11-9-,14-12-,15-13-,18-16-,19-17-/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IKYMLQOHQLVORI-BQZZFESPSA-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 | NPA024779 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 32701809 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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