Showing NP-Card for Tolypocladin B (NP0019150)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:44:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019150 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolypocladin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolypocladin B is found in Tolypocladium. Based on a literature review very few articles have been published on Tolypocladin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019150 (Tolypocladin B)
Mrv1652307042107433D
84 90 0 0 0 0 999 V2000
-7.3120 1.2031 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 0.7709 -1.6314 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9770 1.8753 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 0.5862 -2.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -0.5134 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3848 -1.0449 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 -1.8276 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7060 -2.6993 -0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4019 -2.0226 -0.9337 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0918 -0.8942 -0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3003 0.3991 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -0.8496 0.4554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -2.0335 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -0.6550 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.9631 -1.8709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -0.3696 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -0.3394 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 0.3915 -3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 1.1179 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 1.1094 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 1.8900 -0.0074 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4654 1.1357 1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8127 2.0667 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7960 0.4817 0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8147 1.4993 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -0.6467 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4341 -0.1888 2.3199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 0.3750 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 0.1908 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.5712 1.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4731 0.4517 1.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2635 0.4466 2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7198 0.1797 2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9599 -0.9150 1.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6891 -2.1315 1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -0.9422 0.8905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1447 -1.2138 2.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -0.0449 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7228 -0.2035 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5275 -1.2144 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9878 1.4522 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8182 0.3857 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 2.1037 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 1.5134 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 2.2769 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 2.7082 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7394 1.1619 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3832 -1.2495 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6458 -2.5137 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -3.1600 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -3.5824 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -1.6999 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -2.8191 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 1.1903 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 0.7118 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 0.2122 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.1879 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -2.9711 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5877 -1.9392 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 -1.5888 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -0.9054 -4.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 0.3890 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 1.7012 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 2.5811 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 2.6333 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.3406 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 2.7217 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8178 1.1592 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6508 2.4981 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 1.5842 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2717 -0.3959 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2001 -1.5563 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6579 -0.9857 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 1.6375 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.1199 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 1.2795 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 -0.1908 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 1.4961 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 -0.0787 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 1.1418 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.2885 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 0.9111 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 0.7452 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2042 -1.3322 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 6 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 1 0 0 0
20 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 5 1 0 0 0 0
36 7 1 0 0 0 0
34 10 1 0 0 0 0
38 36 1 0 0 0 0
31 12 1 0 0 0 0
29 14 2 0 0 0 0
28 16 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
3 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 6 0 0 0
7 49 1 1 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
15 60 1 0 0 0 0
17 61 1 0 0 0 0
18 62 1 0 0 0 0
19 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 1 0 0 0
23 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 6 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
35 81 1 0 0 0 0
38 82 1 1 0 0 0
39 83 1 6 0 0 0
40 84 1 0 0 0 0
M END
3D MOL for NP0019150 (Tolypocladin B)
RDKit 3D
84 90 0 0 0 0 0 0 0 0999 V2000
-7.3120 1.2031 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 0.7709 -1.6314 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9770 1.8753 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 0.5862 -2.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -0.5134 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3848 -1.0449 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 -1.8276 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7060 -2.6993 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 -2.0226 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.8942 -0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3003 0.3991 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -0.8496 0.4554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -2.0335 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -0.6550 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.9631 -1.8709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -0.3696 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -0.3394 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 0.3915 -3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 1.1179 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 1.1094 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 1.8900 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 1.1357 1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8127 2.0667 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7960 0.4817 0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8147 1.4993 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -0.6467 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4341 -0.1888 2.3199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 0.3750 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 0.1908 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.5712 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 0.4517 1.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2635 0.4466 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.1797 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -0.9150 1.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6891 -2.1315 1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -0.9422 0.8905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1447 -1.2138 2.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -0.0449 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7228 -0.2035 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5275 -1.2144 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9878 1.4522 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8182 0.3857 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 2.1037 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 1.5134 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 2.2769 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 2.7082 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7394 1.1619 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3832 -1.2495 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6458 -2.5137 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -3.1600 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -3.5824 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -1.6999 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -2.8191 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 1.1903 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 0.7118 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 0.2122 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.1879 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -2.9711 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5877 -1.9392 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 -1.5888 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -0.9054 -4.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 0.3890 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 1.7012 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 2.5811 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 2.6333 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.3406 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 2.7217 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8178 1.1592 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6508 2.4981 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 1.5842 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2717 -0.3959 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2001 -1.5563 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6579 -0.9857 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 1.6375 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.1199 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 1.2795 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 -0.1908 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 1.4961 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 -0.0787 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 1.1418 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.2885 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 0.9111 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 0.7452 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2042 -1.3322 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 6
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 6
10 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
24 27 1 1
20 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 1
34 36 1 0
36 37 1 1
37 38 1 0
38 39 1 0
39 40 1 0
39 5 1 0
36 7 1 0
34 10 1 0
38 36 1 0
31 12 1 0
29 14 2 0
28 16 1 0
1 41 1 0
1 42 1 0
1 43 1 0
3 44 1 0
3 45 1 0
3 46 1 0
4 47 1 0
5 48 1 6
7 49 1 1
8 50 1 0
8 51 1 0
9 52 1 0
9 53 1 0
11 54 1 0
11 55 1 0
11 56 1 0
13 57 1 0
13 58 1 0
13 59 1 0
15 60 1 0
17 61 1 0
18 62 1 0
19 63 1 0
21 64 1 0
21 65 1 0
22 66 1 1
23 67 1 0
25 68 1 0
25 69 1 0
25 70 1 0
26 71 1 0
26 72 1 0
26 73 1 0
30 74 1 0
30 75 1 0
31 76 1 6
32 77 1 0
32 78 1 0
33 79 1 0
33 80 1 0
35 81 1 0
38 82 1 1
39 83 1 6
40 84 1 0
M END
3D SDF for NP0019150 (Tolypocladin B)
Mrv1652307042107433D
84 90 0 0 0 0 999 V2000
-7.3120 1.2031 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 0.7709 -1.6314 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9770 1.8753 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 0.5862 -2.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -0.5134 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3848 -1.0449 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 -1.8276 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7060 -2.6993 -0.7099 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4019 -2.0226 -0.9337 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0918 -0.8942 -0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3003 0.3991 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -0.8496 0.4554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -2.0335 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -0.6550 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.9631 -1.8709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -0.3696 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -0.3394 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 0.3915 -3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 1.1179 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 1.1094 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 1.8900 -0.0074 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4654 1.1357 1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8127 2.0667 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7960 0.4817 0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8147 1.4993 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -0.6467 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4341 -0.1888 2.3199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 0.3750 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 0.1908 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.5712 1.2837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4731 0.4517 1.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2635 0.4466 2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7198 0.1797 2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9599 -0.9150 1.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6891 -2.1315 1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -0.9422 0.8905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1447 -1.2138 2.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -0.0449 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7228 -0.2035 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5275 -1.2144 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9878 1.4522 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8182 0.3857 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 2.1037 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 1.5134 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 2.2769 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 2.7082 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7394 1.1619 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3832 -1.2495 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6458 -2.5137 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -3.1600 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -3.5824 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -1.6999 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -2.8191 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 1.1903 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 0.7118 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 0.2122 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.1879 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -2.9711 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5877 -1.9392 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 -1.5888 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -0.9054 -4.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 0.3890 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 1.7012 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 2.5811 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 2.6333 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.3406 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 2.7217 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8178 1.1592 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6508 2.4981 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 1.5842 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2717 -0.3959 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2001 -1.5563 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6579 -0.9857 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 1.6375 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.1199 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 1.2795 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 -0.1908 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 1.4961 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 -0.0787 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 1.1418 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.2885 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 0.9111 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 0.7452 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2042 -1.3322 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 6 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 1 0 0 0
20 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 5 1 0 0 0 0
36 7 1 0 0 0 0
34 10 1 0 0 0 0
38 36 1 0 0 0 0
31 12 1 0 0 0 0
29 14 2 0 0 0 0
28 16 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
3 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 6 0 0 0
7 49 1 1 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
15 60 1 0 0 0 0
17 61 1 0 0 0 0
18 62 1 0 0 0 0
19 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 1 0 0 0
23 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 6 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
35 81 1 0 0 0 0
38 82 1 1 0 0 0
39 83 1 6 0 0 0
40 84 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019150
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C1=C2C(N([H])C3=C2C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]4(O[H])[C@@]56O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]32C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C1[H])C(Cl)(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H44ClNO6/c1-27(2,33)20(35)14-16-8-7-9-19-22(16)18-15-17-10-13-31(38)29(5,30(17,6)24(18)34-19)12-11-21-32(31)26(40-32)23(36)25(39-21)28(3,4)37/h7-9,17,20-21,23,25-26,34-38H,10-15H2,1-6H3/t17-,20-,21-,23+,25-,26+,29+,30+,31-,32-/m0/s1
> <INCHI_KEY>
WOCMMNOTRDWUKV-JCSWOICYSA-N
> <FORMULA>
C32H44ClNO6
> <MOLECULAR_WEIGHT>
574.16
> <EXACT_MASS>
573.2857158
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
63.082841084057385
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol
> <ALOGPS_LOGP>
4.01
> <JCHEM_LOGP>
3.5955217326666675
> <ALOGPS_LOGS>
-5.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.271514661413416
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.733435187457317
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1321415241569808
> <JCHEM_POLAR_SURFACE_AREA>
118.47000000000001
> <JCHEM_REFRACTIVITY>
151.84609999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.07e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019150 (Tolypocladin B)
RDKit 3D
84 90 0 0 0 0 0 0 0 0999 V2000
-7.3120 1.2031 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 0.7709 -1.6314 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9770 1.8753 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 0.5862 -2.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -0.5134 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3848 -1.0449 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 -1.8276 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7060 -2.6993 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 -2.0226 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0918 -0.8942 -0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3003 0.3991 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -0.8496 0.4554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -2.0335 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -0.6550 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.9631 -1.8709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -0.3696 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -0.3394 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 0.3915 -3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 1.1179 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 1.1094 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 1.8900 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 1.1357 1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8127 2.0667 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7960 0.4817 0.7679 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8147 1.4993 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -0.6467 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4341 -0.1888 2.3199 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 0.3750 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3120 0.1908 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.5712 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 0.4517 1.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2635 0.4466 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 0.1797 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -0.9150 1.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6891 -2.1315 1.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -0.9422 0.8905 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1447 -1.2138 2.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -0.0449 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7228 -0.2035 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5275 -1.2144 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9878 1.4522 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8182 0.3857 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 2.1037 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 1.5134 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 2.2769 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 2.7082 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7394 1.1619 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3832 -1.2495 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6458 -2.5137 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 -3.1600 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -3.5824 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -1.6999 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -2.8191 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 1.1903 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 0.7118 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 0.2122 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.1879 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -2.9711 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5877 -1.9392 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 -1.5888 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -0.9054 -4.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 0.3890 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 1.7012 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 2.5811 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 2.6333 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.3406 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 2.7217 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8178 1.1592 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6508 2.4981 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 1.5842 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2717 -0.3959 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2001 -1.5563 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6579 -0.9857 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 1.6375 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.1199 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 1.2795 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 -0.1908 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 1.4961 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 -0.0787 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 1.1418 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.2885 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 0.9111 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 0.7452 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2042 -1.3322 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 6
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 6
10 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
24 27 1 1
20 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 1
34 36 1 0
36 37 1 1
37 38 1 0
38 39 1 0
39 40 1 0
39 5 1 0
36 7 1 0
34 10 1 0
38 36 1 0
31 12 1 0
29 14 2 0
28 16 1 0
1 41 1 0
1 42 1 0
1 43 1 0
3 44 1 0
3 45 1 0
3 46 1 0
4 47 1 0
5 48 1 6
7 49 1 1
8 50 1 0
8 51 1 0
9 52 1 0
9 53 1 0
11 54 1 0
11 55 1 0
11 56 1 0
13 57 1 0
13 58 1 0
13 59 1 0
15 60 1 0
17 61 1 0
18 62 1 0
19 63 1 0
21 64 1 0
21 65 1 0
22 66 1 1
23 67 1 0
25 68 1 0
25 69 1 0
25 70 1 0
26 71 1 0
26 72 1 0
26 73 1 0
30 74 1 0
30 75 1 0
31 76 1 6
32 77 1 0
32 78 1 0
33 79 1 0
33 80 1 0
35 81 1 0
38 82 1 1
39 83 1 6
40 84 1 0
M END
PDB for NP0019150 (Tolypocladin B)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 -7.312 1.203 -1.147 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.934 0.771 -1.631 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.977 1.875 -1.248 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.007 0.586 -2.991 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.592 -0.513 -0.877 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.385 -1.045 -1.249 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.821 -1.828 -0.244 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.706 -2.699 -0.710 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.402 -2.023 -0.934 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.092 -0.894 -0.020 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.300 0.399 -0.819 0.00 0.00 C+0 HETATM 12 C UNK 0 0.340 -0.850 0.455 0.00 0.00 C+0 HETATM 13 C UNK 0 0.752 -2.034 1.265 0.00 0.00 C+0 HETATM 14 C UNK 0 1.328 -0.655 -0.620 0.00 0.00 C+0 HETATM 15 N UNK 0 1.663 -0.963 -1.871 0.00 0.00 N+0 HETATM 16 C UNK 0 2.794 -0.370 -2.205 0.00 0.00 C+0 HETATM 17 C UNK 0 3.588 -0.339 -3.362 0.00 0.00 C+0 HETATM 18 C UNK 0 4.755 0.392 -3.428 0.00 0.00 C+0 HETATM 19 C UNK 0 5.163 1.118 -2.329 0.00 0.00 C+0 HETATM 20 C UNK 0 4.395 1.109 -1.159 0.00 0.00 C+0 HETATM 21 C UNK 0 4.842 1.890 -0.007 0.00 0.00 C+0 HETATM 22 C UNK 0 5.465 1.136 1.113 0.00 0.00 C+0 HETATM 23 O UNK 0 5.813 2.067 2.134 0.00 0.00 O+0 HETATM 24 C UNK 0 6.796 0.482 0.768 0.00 0.00 C+0 HETATM 25 C UNK 0 7.815 1.499 0.331 0.00 0.00 C+0 HETATM 26 C UNK 0 6.672 -0.647 -0.190 0.00 0.00 C+0 HETATM 27 Cl UNK 0 7.434 -0.189 2.320 0.00 0.00 Cl+0 HETATM 28 C UNK 0 3.239 0.375 -1.119 0.00 0.00 C+0 HETATM 29 C UNK 0 2.312 0.191 -0.128 0.00 0.00 C+0 HETATM 30 C UNK 0 1.970 0.571 1.284 0.00 0.00 C+0 HETATM 31 C UNK 0 0.473 0.452 1.217 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.264 0.447 2.489 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.720 0.180 2.172 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.960 -0.915 1.194 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.689 -2.131 1.865 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.438 -0.942 0.891 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.145 -1.214 2.162 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.415 -0.045 1.292 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.723 -0.204 0.582 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.527 -1.214 1.151 0.00 0.00 O+0 HETATM 41 H UNK 0 -7.988 1.452 -1.990 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.818 0.386 -0.572 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.267 2.104 -0.504 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.950 1.513 -1.170 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.323 2.277 -0.266 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.080 2.708 -1.968 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.739 1.162 -3.371 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.383 -1.250 -1.207 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.646 -2.514 0.088 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.037 -3.160 -1.687 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.630 -3.582 -0.019 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.360 -1.700 -2.016 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.603 -2.819 -0.877 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.759 1.190 -0.224 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.334 0.712 -1.313 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.986 0.212 -1.694 0.00 0.00 H+0 HETATM 57 H UNK 0 1.866 -2.188 1.152 0.00 0.00 H+0 HETATM 58 H UNK 0 0.290 -2.971 0.947 0.00 0.00 H+0 HETATM 59 H UNK 0 0.588 -1.939 2.349 0.00 0.00 H+0 HETATM 60 H UNK 0 1.129 -1.589 -2.535 0.00 0.00 H+0 HETATM 61 H UNK 0 3.265 -0.905 -4.212 0.00 0.00 H+0 HETATM 62 H UNK 0 5.339 0.389 -4.340 0.00 0.00 H+0 HETATM 63 H UNK 0 6.080 1.701 -2.360 0.00 0.00 H+0 HETATM 64 H UNK 0 4.043 2.581 0.390 0.00 0.00 H+0 HETATM 65 H UNK 0 5.638 2.633 -0.346 0.00 0.00 H+0 HETATM 66 H UNK 0 4.827 0.341 1.519 0.00 0.00 H+0 HETATM 67 H UNK 0 5.095 2.722 2.215 0.00 0.00 H+0 HETATM 68 H UNK 0 8.818 1.159 0.659 0.00 0.00 H+0 HETATM 69 H UNK 0 7.651 2.498 0.799 0.00 0.00 H+0 HETATM 70 H UNK 0 7.889 1.584 -0.787 0.00 0.00 H+0 HETATM 71 H UNK 0 7.272 -0.396 -1.097 0.00 0.00 H+0 HETATM 72 H UNK 0 7.200 -1.556 0.232 0.00 0.00 H+0 HETATM 73 H UNK 0 5.658 -0.986 -0.400 0.00 0.00 H+0 HETATM 74 H UNK 0 2.176 1.638 1.501 0.00 0.00 H+0 HETATM 75 H UNK 0 2.449 -0.120 1.982 0.00 0.00 H+0 HETATM 76 H UNK 0 0.112 1.280 0.590 0.00 0.00 H+0 HETATM 77 H UNK 0 0.136 -0.191 3.285 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.229 1.496 2.909 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.253 -0.079 3.114 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.159 1.142 1.811 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.473 -2.289 2.462 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.188 0.911 1.819 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.310 0.745 0.763 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.204 -1.332 2.082 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 4 5 CONECT 3 2 44 45 46 CONECT 4 2 47 CONECT 5 2 6 39 48 CONECT 6 5 7 CONECT 7 6 8 36 49 CONECT 8 7 9 50 51 CONECT 9 8 10 52 53 CONECT 10 9 11 12 34 CONECT 11 10 54 55 56 CONECT 12 10 13 14 31 CONECT 13 12 57 58 59 CONECT 14 12 15 29 CONECT 15 14 16 60 CONECT 16 15 17 28 CONECT 17 16 18 61 CONECT 18 17 19 62 CONECT 19 18 20 63 CONECT 20 19 21 28 CONECT 21 20 22 64 65 CONECT 22 21 23 24 66 CONECT 23 22 67 CONECT 24 22 25 26 27 CONECT 25 24 68 69 70 CONECT 26 24 71 72 73 CONECT 27 24 CONECT 28 20 29 16 CONECT 29 28 30 14 CONECT 30 29 31 74 75 CONECT 31 30 32 12 76 CONECT 32 31 33 77 78 CONECT 33 32 34 79 80 CONECT 34 33 35 36 10 CONECT 35 34 81 CONECT 36 34 37 7 38 CONECT 37 36 38 CONECT 38 37 39 36 82 CONECT 39 38 40 5 83 CONECT 40 39 84 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 3 CONECT 46 3 CONECT 47 4 CONECT 48 5 CONECT 49 7 CONECT 50 8 CONECT 51 8 CONECT 52 9 CONECT 53 9 CONECT 54 11 CONECT 55 11 CONECT 56 11 CONECT 57 13 CONECT 58 13 CONECT 59 13 CONECT 60 15 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 25 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 26 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 33 CONECT 81 35 CONECT 82 38 CONECT 83 39 CONECT 84 40 MASTER 0 0 0 0 0 0 0 0 84 0 180 0 END SMILES for NP0019150 (Tolypocladin B)[H]O[C@@]([H])(C([H])([H])C1=C2C(N([H])C3=C2C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]4(O[H])[C@@]56O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]32C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C1[H])C(Cl)(C([H])([H])[H])C([H])([H])[H] INCHI for NP0019150 (Tolypocladin B)InChI=1S/C32H44ClNO6/c1-27(2,33)20(35)14-16-8-7-9-19-22(16)18-15-17-10-13-31(38)29(5,30(17,6)24(18)34-19)12-11-21-32(31)26(40-32)23(36)25(39-21)28(3,4)37/h7-9,17,20-21,23,25-26,34-38H,10-15H2,1-6H3/t17-,20-,21-,23+,25-,26+,29+,30+,31-,32-/m0/s1 3D Structure for NP0019150 (Tolypocladin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H44ClNO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 574.1600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 573.28572 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18,20,22-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)(Cl)[C@@H](O)CC1=C2C(NC3=C2C[C@@H]2CC[C@@]4(O)[C@@]56O[C@@H]5[C@H](O)[C@H](O[C@H]6CC[C@]4(C)[C@@]32C)C(C)(C)O)=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H44ClNO6/c1-27(2,33)20(35)14-16-8-7-9-19-22(16)18-15-17-10-13-31(38)29(5,30(17,6)24(18)34-19)12-11-21-32(31)26(40-32)23(36)25(39-21)28(3,4)37/h7-9,17,20-21,23,25-26,34-38H,10-15H2,1-6H3/t17-,20-,21-,23+,25-,26+,29+,30+,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WOCMMNOTRDWUKV-JCSWOICYSA-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 | NPA025016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720790 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
