Showing NP-Card for Pneumocandin A2 (NP0005131)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:28:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pneumocandin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pneumocandin A2 is found in Glarea lozoyensis. Based on a literature review very few articles have been published on (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(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]-10,12-dimethyltetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005131 (Pneumocandin A2)
Mrv1652307012118003D
156159 0 0 0 0 999 V2000
15.4060 3.4784 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3516 1.9997 0.5712 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9092 1.1437 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9215 1.3590 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5306 1.2898 -1.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4035 1.0107 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3137 1.8502 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4205 -0.4578 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3162 -0.8275 1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9301 -0.6394 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6188 -1.4901 -0.5248 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1907 -1.2511 -1.0199 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1873 -1.5292 0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7820 -1.3083 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8380 -1.5507 0.6426 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4321 -1.3729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -1.2483 -1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -1.3509 1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -1.1899 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6235 0.2580 1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4634 1.0142 -0.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9133 0.6927 -0.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9090 0.5131 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 1.3878 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 0.9984 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 2.7141 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1625 3.7316 0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7502 4.9400 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 3.8778 1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3777 5.2740 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 3.7215 2.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1817 3.3572 1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 3.5222 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1359 4.5372 1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 2.5407 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0657 3.1542 -1.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2260 3.8538 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2201 4.0202 -0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8951 4.5870 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0022 5.4501 -1.7689 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5023 4.3159 -3.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2466 1.8348 0.9031 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1845 0.5026 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2067 0.2796 2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0961 -0.7116 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5404 -1.1055 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6358 -2.3242 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2774 -0.1003 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7001 -0.1068 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6817 -0.5131 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6879 0.1865 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0108 -0.1884 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3935 -1.2836 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7286 -1.6706 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4024 -1.9767 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0676 -1.5973 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 -1.7817 1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -2.2036 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 -2.1549 2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 -2.7139 0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0880 -3.1514 -1.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7086 -4.4607 -0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5613 -5.3524 -1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 -4.9107 0.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7746 -4.0049 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -4.2435 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 -5.1018 1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -3.5162 0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7951 -4.4162 -0.7569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4129 -5.7810 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 -4.5768 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 -3.3362 1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -2.1148 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -1.7776 3.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3272 3.6521 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5444 3.8048 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5269 4.0918 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8346 1.8843 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4366 1.7412 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0997 0.0720 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9017 1.0046 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6311 0.7371 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9374 2.4268 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3557 2.2757 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4059 0.5522 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4504 1.1685 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 2.0446 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7275 2.8779 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6460 1.3406 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4980 -1.1048 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3830 -0.6113 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3991 -0.2110 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5039 -1.8825 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2385 -1.0134 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6770 0.4148 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2729 -1.2033 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 -2.5524 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1799 -0.1786 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0643 -1.8528 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2972 -2.5792 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3473 -0.8906 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -0.3059 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -2.0940 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -2.5574 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -0.8343 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -1.4531 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -1.3552 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 0.3372 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 0.7019 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 0.7239 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 2.0907 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 1.4698 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -0.2390 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -0.4294 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 2.6402 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 3.5687 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 4.9721 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 3.1652 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 6.0325 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 5.5025 3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 5.2786 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 4.6946 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 2.9131 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 1.7568 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 2.2994 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9155 3.2523 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9555 4.8893 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0146 3.4830 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1965 6.1856 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6213 5.3504 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0625 2.4395 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5437 -0.4436 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1023 -1.2066 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0970 -2.3378 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1777 0.9344 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3240 0.2366 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3585 1.0346 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7885 0.3591 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1365 -2.3336 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7151 -2.8402 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3531 -2.2102 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1899 -2.2870 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -1.9646 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -3.3690 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 -2.4113 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7608 -4.3226 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 -5.5047 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 -5.9656 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5838 -4.7825 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 -2.6087 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 -3.9459 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 -6.2643 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 -5.7851 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 -6.4566 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 -3.7986 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -4.2185 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 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
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19 20 1 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
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24 25 2 0 0 0 0
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26 27 1 0 0 0 0
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48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
45 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 19 1 0 0 0 0
32 26 1 0 0 0 0
56 50 1 0 0 0 0
65 60 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 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
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5 85 1 0 0 0 0
6 86 1 6 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
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8 90 1 0 0 0 0
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71155 1 0 0 0 0
72156 1 0 0 0 0
M END
3D MOL for NP0005131 (Pneumocandin A2)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
15.4060 3.4784 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3516 1.9997 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9092 1.1437 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9215 1.3590 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5306 1.2898 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4035 1.0107 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3137 1.8502 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4205 -0.4578 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3162 -0.8275 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9301 -0.6394 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6188 -1.4901 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1907 -1.2511 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1873 -1.5292 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7820 -1.3083 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -1.5507 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -1.3729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -1.2483 -1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -1.3509 1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -1.1899 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6235 0.2580 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 1.0142 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 0.6927 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 0.5131 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 1.3878 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 0.9984 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 2.7141 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1625 3.7316 0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7502 4.9400 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 3.8778 1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3777 5.2740 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 3.7215 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 3.3572 1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 3.5222 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1359 4.5372 1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 2.5407 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0657 3.1542 -1.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2260 3.8538 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2201 4.0202 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8951 4.5870 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0022 5.4501 -1.7689 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5023 4.3159 -3.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2466 1.8348 0.9031 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1845 0.5026 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2067 0.2796 2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0961 -0.7116 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5404 -1.1055 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6358 -2.3242 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2774 -0.1003 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7001 -0.1068 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6817 -0.5131 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6879 0.1865 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0108 -0.1884 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3935 -1.2836 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1827 -2.2036 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.3272 3.6521 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3557 2.2757 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4059 0.5522 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4504 1.1685 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 2.0446 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7275 2.8779 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4980 -1.1048 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2972 -2.5792 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6307 -0.3059 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -2.0940 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -2.5574 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -0.8343 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -1.4531 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2130 3.1652 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 6.0325 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 5.5025 3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 5.2786 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 4.6946 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0009 -4.2185 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
6 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
22 23 1 0
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24 26 1 0
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27 28 1 0
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35 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
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53 55 1 0
55 56 2 0
45 57 1 0
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58 59 2 0
58 60 1 0
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65 66 1 0
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68 69 1 0
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73 19 1 0
32 26 1 0
56 50 1 0
65 60 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 1
4 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 6
7 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
13101 1 0
14102 1 0
14103 1 0
15104 1 0
15105 1 0
18106 1 0
19107 1 6
20108 1 0
20109 1 0
21110 1 0
21111 1 0
22112 1 0
22113 1 0
23114 1 0
26115 1 6
27116 1 6
28117 1 0
29118 1 1
30119 1 0
30120 1 0
30121 1 0
31122 1 0
31123 1 0
35124 1 6
36125 1 6
37126 1 0
38127 1 0
38128 1 0
40129 1 0
40130 1 0
42131 1 0
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46133 1 1
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55140 1 0
56141 1 0
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64148 1 0
64149 1 0
68150 1 6
69151 1 6
70152 1 0
70153 1 0
70154 1 0
71155 1 0
72156 1 0
M END
3D SDF for NP0005131 (Pneumocandin A2)
Mrv1652307012118003D
156159 0 0 0 0 999 V2000
15.4060 3.4784 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3516 1.9997 0.5712 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9092 1.1437 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9215 1.3590 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5306 1.2898 -1.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4035 1.0107 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3137 1.8502 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4205 -0.4578 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3162 -0.8275 1.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9301 -0.6394 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6188 -1.4901 -0.5248 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1907 -1.2511 -1.0199 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1873 -1.5292 0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7820 -1.3083 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8380 -1.5507 0.6426 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4321 -1.3729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -1.2483 -1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -1.3509 1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -1.1899 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6235 0.2580 1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4634 1.0142 -0.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9133 0.6927 -0.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9090 0.5131 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 1.3878 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 0.9984 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 2.7141 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1625 3.7316 0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7502 4.9400 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 3.8778 1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3777 5.2740 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 3.7215 2.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1817 3.3572 1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1359 4.5372 1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0657 3.1542 -1.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.2201 4.0202 -0.7470 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.1845 0.5026 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2067 0.2796 2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0961 -0.7116 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5404 -1.1055 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6358 -2.3242 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2774 -0.1003 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7001 -0.1068 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6817 -0.5131 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6879 0.1865 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0108 -0.1884 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.7286 -1.6706 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3333 -2.7139 0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9169 -4.9107 0.5267 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7746 -4.0049 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3050 -3.5162 0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.3146 -3.3362 1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -2.1148 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -1.7776 3.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3272 3.6521 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5444 3.8048 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5269 4.0918 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8346 1.8843 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4366 1.7412 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0997 0.0720 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9017 1.0046 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6311 0.7371 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3557 2.2757 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4059 0.5522 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4504 1.1685 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 2.0446 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7275 2.8779 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6460 1.3406 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4980 -1.1048 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3830 -0.6113 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3991 -0.2110 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5039 -1.8825 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2385 -1.0134 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6770 0.4148 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2729 -1.2033 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 -2.5524 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1799 -0.1786 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0643 -1.8528 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2972 -2.5792 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3473 -0.8906 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -0.3059 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -2.0940 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -2.5574 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -0.8343 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -1.4531 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -1.3552 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 0.3372 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 0.7019 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 0.7239 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 2.0907 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6282 -5.9656 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6639 -2.6087 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 -3.9459 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 -6.2643 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 -5.7851 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 -6.4566 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 -3.7986 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -4.2185 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 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
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
35 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
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46 48 1 0 0 0 0
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48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
45 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 19 1 0 0 0 0
32 26 1 0 0 0 0
56 50 1 0 0 0 0
65 60 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 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 6 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
18106 1 0 0 0 0
19107 1 6 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 0 0 0 0
26115 1 6 0 0 0
27116 1 6 0 0 0
28117 1 0 0 0 0
29118 1 1 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
35124 1 6 0 0 0
36125 1 6 0 0 0
37126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
42131 1 0 0 0 0
45132 1 6 0 0 0
46133 1 1 0 0 0
47134 1 0 0 0 0
48135 1 1 0 0 0
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51137 1 0 0 0 0
52138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
56141 1 0 0 0 0
57142 1 0 0 0 0
60143 1 6 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
62146 1 1 0 0 0
63147 1 0 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
68150 1 6 0 0 0
69151 1 6 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
71155 1 0 0 0 0
72156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005131
> <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])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([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/C51H82N8O15/c1-6-27(2)22-28(3)14-11-9-7-8-10-12-16-38(65)54-34-15-13-21-53-49(72)42-43(66)29(4)25-59(42)51(74)40(36(63)24-37(52)64)56-48(71)41(45(68)44(67)31-17-19-32(61)20-18-31)57-47(70)35-23-33(62)26-58(35)50(73)39(30(5)60)55-46(34)69/h17-20,27-30,33-36,39-45,60-63,66-68H,6-16,21-26H2,1-5H3,(H2,52,64)(H,53,72)(H,54,65)(H,55,69)(H,56,71)(H,57,70)/t27-,28+,29-,30+,33+,34+,35-,36+,39-,40-,41-,42-,43-,44-,45-/m0/s1
> <INCHI_KEY>
RTMQLLLPNLXDSP-YHZXBQRISA-N
> <FORMULA>
C51H82N8O15
> <MOLECULAR_WEIGHT>
1047.258
> <EXACT_MASS>
1046.589963972
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
113.42599297041295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(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]-10,12-dimethyltetradecanamide
> <ALOGPS_LOGP>
1.66
> <JCHEM_LOGP>
-1.988642341666665
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.299891024717025
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.462792512180355
> <JCHEM_PKA_STRONGEST_BASIC>
-3.207134198281908
> <JCHEM_POLAR_SURFACE_AREA>
370.81999999999994
> <JCHEM_REFRACTIVITY>
266.2574000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(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]-10,12-dimethyltetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005131 (Pneumocandin A2)
RDKit 3D
156159 0 0 0 0 0 0 0 0999 V2000
15.4060 3.4784 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3516 1.9997 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9092 1.1437 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9215 1.3590 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5306 1.2898 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4035 1.0107 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3137 1.8502 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4205 -0.4578 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3162 -0.8275 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9301 -0.6394 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6188 -1.4901 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1907 -1.2511 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1873 -1.5292 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7820 -1.3083 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -1.5507 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -1.3729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -1.2483 -1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -1.3509 1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -1.1899 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6235 0.2580 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 1.0142 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 0.6927 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 0.5131 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 1.3878 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 0.9984 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 2.7141 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1625 3.7316 0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7502 4.9400 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 3.8778 1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3777 5.2740 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 3.7215 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 3.3572 1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 3.5222 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1359 4.5372 1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3293 2.5407 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0657 3.1542 -1.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2260 3.8538 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2201 4.0202 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8951 4.5870 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0022 5.4501 -1.7689 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2466 1.8348 0.9031 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1845 0.5026 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2067 0.2796 2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0961 -0.7116 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5404 -1.1055 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6358 -2.3242 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2774 -0.1003 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7001 -0.1068 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6817 -0.5131 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6879 0.1865 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0108 -0.1884 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3935 -1.2836 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7286 -1.6706 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4024 -1.9767 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0676 -1.5973 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 -1.7817 1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -2.2036 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5806 -2.1549 2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 -2.7139 0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0880 -3.1514 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7086 -4.4607 -0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5613 -5.3524 -1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 -4.9107 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7746 -4.0049 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -4.2435 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 -5.1018 1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -3.5162 0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7951 -4.4162 -0.7569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4129 -5.7810 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 -4.5768 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 -3.3362 1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 -2.1148 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -1.7776 3.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3272 3.6521 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5444 3.8048 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5269 4.0918 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8346 1.8843 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4366 1.7412 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0997 0.0720 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9017 1.0046 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6311 0.7371 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9374 2.4268 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3557 2.2757 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4059 0.5522 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4504 1.1685 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2128 2.0446 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7275 2.8779 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6460 1.3406 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4980 -1.1048 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3830 -0.6113 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3991 -0.2110 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5039 -1.8825 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2385 -1.0134 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6770 0.4148 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2729 -1.2033 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7694 -2.5524 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1799 -0.1786 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0643 -1.8528 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2972 -2.5792 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3473 -0.8906 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -0.3059 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -2.0940 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -2.5574 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -0.8343 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -1.4531 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -1.3552 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 0.3372 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 0.7019 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 0.7239 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 2.0907 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 1.4698 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3326 5.5025 3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 5.2786 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0625 2.4395 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1047 -3.9459 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2370 -5.7851 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6893 -3.7986 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -4.2185 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
6 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
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 2 0
35 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
53 55 1 0
55 56 2 0
45 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
68 72 1 0
72 73 1 0
73 74 2 0
73 19 1 0
32 26 1 0
56 50 1 0
65 60 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
3 80 1 1
4 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 6
7 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
13101 1 0
14102 1 0
14103 1 0
15104 1 0
15105 1 0
18106 1 0
19107 1 6
20108 1 0
20109 1 0
21110 1 0
21111 1 0
22112 1 0
22113 1 0
23114 1 0
26115 1 6
27116 1 6
28117 1 0
29118 1 1
30119 1 0
30120 1 0
30121 1 0
31122 1 0
31123 1 0
35124 1 6
36125 1 6
37126 1 0
38127 1 0
38128 1 0
40129 1 0
40130 1 0
42131 1 0
45132 1 6
46133 1 1
47134 1 0
48135 1 1
49136 1 0
51137 1 0
52138 1 0
54139 1 0
55140 1 0
56141 1 0
57142 1 0
60143 1 6
61144 1 0
61145 1 0
62146 1 1
63147 1 0
64148 1 0
64149 1 0
68150 1 6
69151 1 6
70152 1 0
70153 1 0
70154 1 0
71155 1 0
72156 1 0
M END
PDB for NP0005131 (Pneumocandin A2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 15.406 3.478 0.237 0.00 0.00 C+0 HETATM 2 C UNK 0 15.352 2.000 0.571 0.00 0.00 C+0 HETATM 3 C UNK 0 14.909 1.144 -0.552 0.00 0.00 C+0 HETATM 4 C UNK 0 15.922 1.359 -1.695 0.00 0.00 C+0 HETATM 5 C UNK 0 13.531 1.290 -1.050 0.00 0.00 C+0 HETATM 6 C UNK 0 12.403 1.011 -0.119 0.00 0.00 C+0 HETATM 7 C UNK 0 12.314 1.850 1.100 0.00 0.00 C+0 HETATM 8 C UNK 0 12.421 -0.458 0.286 0.00 0.00 C+0 HETATM 9 C UNK 0 11.316 -0.828 1.215 0.00 0.00 C+0 HETATM 10 C UNK 0 9.930 -0.639 0.694 0.00 0.00 C+0 HETATM 11 C UNK 0 9.619 -1.490 -0.525 0.00 0.00 C+0 HETATM 12 C UNK 0 8.191 -1.251 -1.020 0.00 0.00 C+0 HETATM 13 C UNK 0 7.187 -1.529 0.046 0.00 0.00 C+0 HETATM 14 C UNK 0 5.782 -1.308 -0.510 0.00 0.00 C+0 HETATM 15 C UNK 0 4.838 -1.551 0.643 0.00 0.00 C+0 HETATM 16 C UNK 0 3.432 -1.373 0.215 0.00 0.00 C+0 HETATM 17 O UNK 0 3.201 -1.248 -1.018 0.00 0.00 O+0 HETATM 18 N UNK 0 2.433 -1.351 1.212 0.00 0.00 N+0 HETATM 19 C UNK 0 1.015 -1.190 0.903 0.00 0.00 C+0 HETATM 20 C UNK 0 0.624 0.258 1.171 0.00 0.00 C+0 HETATM 21 C UNK 0 0.463 1.014 -0.156 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.913 0.693 -0.728 0.00 0.00 C+0 HETATM 23 N UNK 0 -1.909 0.513 0.292 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.915 1.388 0.697 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.650 0.998 1.681 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.264 2.714 0.152 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.163 3.732 0.186 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.750 4.940 -0.240 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.931 3.878 1.664 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.378 5.274 1.919 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.330 3.721 2.220 0.00 0.00 C+0 HETATM 32 N UNK 0 -4.182 3.357 1.081 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.562 3.522 0.822 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.136 4.537 1.276 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.329 2.541 0.040 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.066 3.154 -1.116 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.226 3.854 -1.973 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.220 4.020 -0.747 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.895 4.587 -1.944 0.00 0.00 C+0 HETATM 40 N UNK 0 -10.002 5.450 -1.769 0.00 0.00 N+0 HETATM 41 O UNK 0 -8.502 4.316 -3.098 0.00 0.00 O+0 HETATM 42 N UNK 0 -7.247 1.835 0.903 0.00 0.00 N+0 HETATM 43 C UNK 0 -7.184 0.503 1.328 0.00 0.00 C+0 HETATM 44 O UNK 0 -7.207 0.280 2.587 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.096 -0.712 0.457 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.540 -1.105 0.204 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.636 -2.324 -0.451 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.277 -0.100 -0.656 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.700 -0.107 -1.923 0.00 0.00 O+0 HETATM 50 C UNK 0 -10.682 -0.513 -0.759 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.688 0.187 -0.105 0.00 0.00 C+0 HETATM 52 C UNK 0 -13.011 -0.188 -0.196 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.393 -1.284 -0.948 0.00 0.00 C+0 HETATM 54 O UNK 0 -14.729 -1.671 -1.048 0.00 0.00 O+0 HETATM 55 C UNK 0 -12.402 -1.977 -1.595 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.068 -1.597 -1.502 0.00 0.00 C+0 HETATM 57 N UNK 0 -6.502 -1.782 1.253 0.00 0.00 N+0 HETATM 58 C UNK 0 -5.183 -2.204 1.278 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.581 -2.155 2.418 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.333 -2.714 0.185 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.088 -3.151 -1.044 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.709 -4.461 -0.681 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.561 -5.352 -1.738 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.917 -4.911 0.527 0.00 0.00 C+0 HETATM 65 N UNK 0 -3.775 -4.005 0.605 0.00 0.00 N+0 HETATM 66 C UNK 0 -2.457 -4.244 0.985 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.158 -5.102 1.893 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.305 -3.516 0.361 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.795 -4.416 -0.757 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.413 -5.781 -0.267 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.761 -4.577 -1.747 0.00 0.00 O+0 HETATM 72 N UNK 0 -0.315 -3.336 1.388 0.00 0.00 N+0 HETATM 73 C UNK 0 0.272 -2.115 1.795 0.00 0.00 C+0 HETATM 74 O UNK 0 0.153 -1.778 3.034 0.00 0.00 O+0 HETATM 75 H UNK 0 16.327 3.652 -0.353 0.00 0.00 H+0 HETATM 76 H UNK 0 14.544 3.805 -0.367 0.00 0.00 H+0 HETATM 77 H UNK 0 15.527 4.092 1.164 0.00 0.00 H+0 HETATM 78 H UNK 0 14.835 1.884 1.528 0.00 0.00 H+0 HETATM 79 H UNK 0 16.437 1.741 0.825 0.00 0.00 H+0 HETATM 80 H UNK 0 15.100 0.072 -0.254 0.00 0.00 H+0 HETATM 81 H UNK 0 16.902 1.005 -1.285 0.00 0.00 H+0 HETATM 82 H UNK 0 15.631 0.737 -2.575 0.00 0.00 H+0 HETATM 83 H UNK 0 15.937 2.427 -1.925 0.00 0.00 H+0 HETATM 84 H UNK 0 13.356 2.276 -1.555 0.00 0.00 H+0 HETATM 85 H UNK 0 13.406 0.552 -1.908 0.00 0.00 H+0 HETATM 86 H UNK 0 11.450 1.169 -0.707 0.00 0.00 H+0 HETATM 87 H UNK 0 11.213 2.045 1.310 0.00 0.00 H+0 HETATM 88 H UNK 0 12.727 2.878 1.003 0.00 0.00 H+0 HETATM 89 H UNK 0 12.646 1.341 2.047 0.00 0.00 H+0 HETATM 90 H UNK 0 12.498 -1.105 -0.608 0.00 0.00 H+0 HETATM 91 H UNK 0 13.383 -0.611 0.856 0.00 0.00 H+0 HETATM 92 H UNK 0 11.399 -0.211 2.138 0.00 0.00 H+0 HETATM 93 H UNK 0 11.504 -1.883 1.540 0.00 0.00 H+0 HETATM 94 H UNK 0 9.239 -1.013 1.500 0.00 0.00 H+0 HETATM 95 H UNK 0 9.677 0.415 0.541 0.00 0.00 H+0 HETATM 96 H UNK 0 10.273 -1.203 -1.389 0.00 0.00 H+0 HETATM 97 H UNK 0 9.769 -2.552 -0.350 0.00 0.00 H+0 HETATM 98 H UNK 0 8.180 -0.179 -1.346 0.00 0.00 H+0 HETATM 99 H UNK 0 8.064 -1.853 -1.922 0.00 0.00 H+0 HETATM 100 H UNK 0 7.297 -2.579 0.355 0.00 0.00 H+0 HETATM 101 H UNK 0 7.347 -0.891 0.938 0.00 0.00 H+0 HETATM 102 H UNK 0 5.631 -0.306 -0.908 0.00 0.00 H+0 HETATM 103 H UNK 0 5.589 -2.094 -1.270 0.00 0.00 H+0 HETATM 104 H UNK 0 5.024 -2.557 1.066 0.00 0.00 H+0 HETATM 105 H UNK 0 5.061 -0.834 1.474 0.00 0.00 H+0 HETATM 106 H UNK 0 2.699 -1.453 2.204 0.00 0.00 H+0 HETATM 107 H UNK 0 0.840 -1.355 -0.159 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.289 0.337 1.798 0.00 0.00 H+0 HETATM 109 H UNK 0 1.433 0.702 1.789 0.00 0.00 H+0 HETATM 110 H UNK 0 1.268 0.724 -0.860 0.00 0.00 H+0 HETATM 111 H UNK 0 0.522 2.091 0.054 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.124 1.470 -1.471 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.741 -0.239 -1.325 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.855 -0.429 0.793 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.709 2.640 -0.866 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.302 3.569 -0.427 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.660 4.972 -1.203 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.213 3.165 2.075 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.967 6.032 1.388 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.333 5.503 3.003 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.354 5.279 1.500 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.660 4.695 2.637 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.389 2.913 2.986 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.658 1.757 -0.421 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.475 2.299 -1.712 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.915 3.252 -2.695 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.955 4.889 -0.112 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.015 3.483 -0.186 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.197 6.186 -2.479 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.621 5.350 -0.934 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.063 2.439 1.250 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.544 -0.444 -0.433 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.102 -1.207 1.159 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.097 -2.338 -1.281 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.178 0.934 -0.236 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.324 0.237 -2.610 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.358 1.035 0.471 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.789 0.359 0.312 0.00 0.00 H+0 HETATM 139 H UNK 0 -15.136 -2.334 -0.382 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.715 -2.840 -2.185 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.353 -2.210 -2.050 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.190 -2.287 1.899 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.580 -1.965 -0.048 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.283 -3.369 -1.813 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.730 -2.411 -1.498 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.761 -4.323 -0.442 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.447 -5.505 -2.135 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.628 -5.966 0.365 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.584 -4.782 1.415 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.664 -2.609 -0.113 0.00 0.00 H+0 HETATM 151 H UNK 0 0.105 -3.946 -1.189 0.00 0.00 H+0 HETATM 152 H UNK 0 0.188 -6.264 -1.083 0.00 0.00 H+0 HETATM 153 H UNK 0 0.237 -5.785 0.620 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.297 -6.457 -0.115 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.689 -3.799 -2.359 0.00 0.00 H+0 HETATM 156 H UNK 0 0.001 -4.218 1.900 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 5 80 CONECT 4 3 81 82 83 CONECT 5 3 6 84 85 CONECT 6 5 7 8 86 CONECT 7 6 87 88 89 CONECT 8 6 9 90 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 100 101 CONECT 14 13 15 102 103 CONECT 15 14 16 104 105 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 106 CONECT 19 18 20 73 107 CONECT 20 19 21 108 109 CONECT 21 20 22 110 111 CONECT 22 21 23 112 113 CONECT 23 22 24 114 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 32 115 CONECT 27 26 28 29 116 CONECT 28 27 117 CONECT 29 27 30 31 118 CONECT 30 29 119 120 121 CONECT 31 29 32 122 123 CONECT 32 31 33 26 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 42 124 CONECT 36 35 37 38 125 CONECT 37 36 126 CONECT 38 36 39 127 128 CONECT 39 38 40 41 CONECT 40 39 129 130 CONECT 41 39 CONECT 42 35 43 131 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 57 132 CONECT 46 45 47 48 133 CONECT 47 46 134 CONECT 48 46 49 50 135 CONECT 49 48 136 CONECT 50 48 51 56 CONECT 51 50 52 137 CONECT 52 51 53 138 CONECT 53 52 54 55 CONECT 54 53 139 CONECT 55 53 56 140 CONECT 56 55 50 141 CONECT 57 45 58 142 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 65 143 CONECT 61 60 62 144 145 CONECT 62 61 63 64 146 CONECT 63 62 147 CONECT 64 62 65 148 149 CONECT 65 64 66 60 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 150 CONECT 69 68 70 71 151 CONECT 70 69 152 153 154 CONECT 71 69 155 CONECT 72 68 73 156 CONECT 73 72 74 19 CONECT 74 73 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 18 CONECT 107 19 CONECT 108 20 CONECT 109 20 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 23 CONECT 115 26 CONECT 116 27 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 35 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 40 CONECT 130 40 CONECT 131 42 CONECT 132 45 CONECT 133 46 CONECT 134 47 CONECT 135 48 CONECT 136 49 CONECT 137 51 CONECT 138 52 CONECT 139 54 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 60 CONECT 144 61 CONECT 145 61 CONECT 146 62 CONECT 147 63 CONECT 148 64 CONECT 149 64 CONECT 150 68 CONECT 151 69 CONECT 152 70 CONECT 153 70 CONECT 154 70 CONECT 155 71 CONECT 156 72 MASTER 0 0 0 0 0 0 0 0 156 0 318 0 END SMILES for NP0005131 (Pneumocandin A2)[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])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])C(=O)N([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 NP0005131 (Pneumocandin A2)InChI=1S/C51H82N8O15/c1-6-27(2)22-28(3)14-11-9-7-8-10-12-16-38(65)54-34-15-13-21-53-49(72)42-43(66)29(4)25-59(42)51(74)40(36(63)24-37(52)64)56-48(71)41(45(68)44(67)31-17-19-32(61)20-18-31)57-47(70)35-23-33(62)26-58(35)50(73)39(30(5)60)55-46(34)69/h17-20,27-30,33-36,39-45,60-63,66-68H,6-16,21-26H2,1-5H3,(H2,52,64)(H,53,72)(H,54,65)(H,55,69)(H,56,71)(H,57,70)/t27-,28+,29-,30+,33+,34+,35-,36+,39-,40-,41-,42-,43-,44-,45-/m0/s1 3D Structure for NP0005131 (Pneumocandin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82N8O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.2580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.58996 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(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]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(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]-10,12-dimethyltetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1CCCNC(=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](O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82N8O15/c1-6-27(2)22-28(3)14-11-9-7-8-10-12-16-38(65)54-34-15-13-21-53-49(72)42-43(66)29(4)25-59(42)51(74)40(36(63)24-37(52)64)56-48(71)41(45(68)44(67)31-17-19-32(61)20-18-31)57-47(70)35-23-33(62)26-58(35)50(73)39(30(5)60)55-46(34)69/h17-20,27-30,33-36,39-45,60-63,66-68H,6-16,21-26H2,1-5H3,(H2,52,64)(H,53,72)(H,54,65)(H,55,69)(H,56,71)(H,57,70)/t27-,28+,29-,30+,33+,34+,35-,36+,39-,40-,41-,42-,43-,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RTMQLLLPNLXDSP-YHZXBQRISA-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 | NPA011088 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436174 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586170 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
