Showing NP-Card for Trichovirin II 3b (NP0001785)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:37:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001785 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichovirin II 3b | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichovirin II 3b is found in Trichoderma and Trichoderma viride. Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001785 (Trichovirin II 3b)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
14.7380 1.5589 4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4997 0.9791 3.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5337 1.0940 2.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5687 2.5071 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5933 0.3054 1.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8032 -1.0621 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9805 -1.8600 2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0035 -1.6391 0.9813 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6082 -0.5549 0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7776 0.0507 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6607 1.1626 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3398 -0.8488 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7351 -2.8626 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4301 -4.0648 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3496 -4.3399 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8822 -5.2301 -0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2122 1.7492 -0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5542 1.9530 -4.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
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120257 1 0 0 0 0
120258 1 0 0 0 0
121259 1 0 0 0 0
121260 1 0 0 0 0
121261 1 0 0 0 0
M END
3D MOL for NP0001785 (Trichovirin II 3b)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
14.7380 1.5589 4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4997 0.9791 3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5337 1.0940 2.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5687 2.5071 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5933 0.3054 1.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8032 -1.0621 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9805 -1.8600 2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0035 -1.6391 0.9813 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6082 -0.5549 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7776 0.0507 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6607 1.1626 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3398 -0.8488 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7351 -2.8626 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4301 -4.0648 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3496 -4.3399 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8822 -5.2301 -0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4335 -5.2138 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3098 -4.4258 -1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5533 -4.0088 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5058 -4.4698 -1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1973 -3.1479 -3.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1653 -2.2810 -2.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4846 -2.4213 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1342 -3.4769 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1767 -1.2891 -1.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7881 -2.0077 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2508 -0.2569 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2408 -0.6763 -1.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1301 0.2035 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2169 1.0751 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9703 0.4019 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1993 0.5143 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8555 -0.5995 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2640 1.4845 1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9646 1.0130 0.9978 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8115 1.9148 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1762 2.2039 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0408 2.8748 3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 2.3543 4.9272 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4113 3.7976 3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3978 0.0961 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 -0.9725 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 0.3906 -0.5527 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -0.2971 -1.3901 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6857 -1.0125 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 -1.2947 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2631 -2.2626 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 0.6802 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 1.7492 -0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 0.8620 -2.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 2.0475 -2.7249 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5542 1.9530 -4.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 3.3317 -2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 1.7898 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.7740 -2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 2.5574 -0.5933 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 2.4815 0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0667 3.1849 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 3.5236 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 1.2775 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 0.3783 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 1.2804 1.3306 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 1.2672 2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3078 1.5729 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 1.5714 2.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 1.8741 0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8641 2.1109 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 3.7841 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 1.5187 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 0.2343 -0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7949 2.1061 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 1.2140 -0.2779 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2066 2.1067 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1148 0.4470 -1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8056 0.3509 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3123 1.0873 1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0590 -5.5452 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6277 -4.4157 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5583 2.4644 5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2337 0.8458 5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4973 1.9510 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2069 0.0048 4.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6157 1.6424 4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6466 2.5904 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6860 3.1483 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5322 3.0270 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4059 0.9027 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7630 -1.8037 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5046 -1.1189 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1118 0.1676 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8471 0.5650 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3656 0.5940 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2144 1.6002 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0229 1.8481 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2740 -1.2041 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.2938 -0.1887 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.0007 -4.3660 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
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20.8786 0.6027 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.5010 0.1574 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3008 -0.9504 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
24.0813 1.4523 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3437 2.0004 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2162 0.5622 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6692 2.3723 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9577 0.1641 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6828 2.8001 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8818 1.3184 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7731 2.3074 5.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6519 4.1299 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 3.4925 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 2.5302 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0710 -3.3339 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.0317 -5.7006 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.9811 1.4864 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6337 -0.4267 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9916 1.2059 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3502 1.0926 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0997 2.7555 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6280 2.1274 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9573 3.9798 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2244 3.7954 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
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-21.9825 5.5631 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.5826 5.5023 -1.1671 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
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6 8 1 0
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10 12 1 0
8 13 1 0
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19 21 1 0
21 22 1 0
22 23 1 0
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25 23 1 6
25 26 1 0
25 27 1 0
25 28 1 0
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29 30 1 0
29 31 2 0
3 32 1 6
32 33 2 0
32 34 1 0
34 35 1 0
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35 41 1 0
41 42 2 0
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43 44 1 0
44 45 1 0
44 46 1 0
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44 48 1 6
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
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51 54 1 1
54 55 2 0
54 56 1 0
56 57 1 0
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57 59 1 0
57 60 1 1
60 61 2 0
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62 63 1 0
63 64 1 0
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67 68 1 0
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100101 1 0
100102 1 0
100103 1 6
103104 2 0
103105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
109111 2 0
106112 1 0
112113 2 0
112114 1 0
114115 1 0
115116 1 0
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118119 1 0
119120 1 0
119121 1 0
82 78 1 0
1122 1 0
1123 1 0
1124 1 0
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4129 1 0
5130 1 0
8131 1 1
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10134 1 1
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12138 1 0
12139 1 0
12140 1 0
13141 1 0
16142 1 1
17143 1 0
17144 1 0
17145 1 0
18146 1 0
21147 1 0
21148 1 0
22149 1 0
26150 1 0
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26152 1 0
27153 1 0
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28156 1 0
30157 1 0
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30159 1 0
34160 1 0
35161 1 1
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50177 1 0
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56184 1 0
58185 1 0
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62191 1 0
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80211 1 0
81212 1 0
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118253 1 0
118254 1 0
119255 1 1
120256 1 0
120257 1 0
120258 1 0
121259 1 0
121260 1 0
121261 1 0
M END
3D SDF for NP0001785 (Trichovirin II 3b)
Mrv1652307012117053D
261261 0 0 0 0 999 V2000
14.7380 1.5589 4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4997 0.9791 3.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5337 1.0940 2.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5687 2.5071 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5933 0.3054 1.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8032 -1.0621 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9805 -1.8600 2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0035 -1.6391 0.9813 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6082 -0.5549 0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7776 0.0507 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6607 1.1626 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3398 -0.8488 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7351 -2.8626 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4301 -4.0648 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3496 -4.3399 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8822 -5.2301 -0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4335 -5.2138 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3098 -4.4258 -1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5533 -4.0088 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5058 -4.4698 -1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1973 -3.1479 -3.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1653 -2.2810 -2.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4846 -2.4213 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1342 -3.4769 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1767 -1.2891 -1.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7881 -2.0077 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2508 -0.2569 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2408 -0.6763 -1.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1301 0.2035 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2169 1.0751 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9703 0.4019 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1993 0.5143 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8555 -0.5995 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2640 1.4845 1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9646 1.0130 0.9978 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8115 1.9148 1.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1762 2.2039 2.9381 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0408 2.8748 3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 2.3543 4.9272 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4113 3.7976 3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3978 0.0961 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 -0.9725 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 0.3906 -0.5527 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -0.2971 -1.3901 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6857 -1.0125 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 -1.2947 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2631 -2.2626 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 0.6802 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 1.7492 -0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 0.8620 -2.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 2.0475 -2.7249 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5542 1.9530 -4.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 3.3317 -2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 1.7898 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.7740 -2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 2.5574 -0.5933 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 2.4815 0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0667 3.1849 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 3.5236 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 1.2775 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 0.3783 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 1.2804 1.3306 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 1.2672 2.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3078 1.5729 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 1.5714 2.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 1.8741 0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 2.2704 -0.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8641 2.1109 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 3.7841 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 1.5187 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 0.2343 -0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7949 2.1061 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 1.2140 -0.2779 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2066 2.1067 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1148 0.4470 -1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8056 0.3509 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3123 1.0873 1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9460 -0.9681 1.1633 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2090 -1.4643 2.4362 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0362 -2.9177 2.2569 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6053 -3.2499 0.8249 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6113 -2.1351 0.7413 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8627 -2.3075 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1938 -2.9735 -0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0157 -1.4756 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2851 -1.5523 0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7898 -1.2298 -1.1939 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6413 0.1119 -1.7713 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1369 1.2497 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5121 0.3228 -2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9175 -2.9310 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9756 -3.3150 1.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4374 -3.6531 -0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2468 -4.9060 -0.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7122 -5.8932 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0590 -5.5452 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6277 -4.4157 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7686 -3.5927 -1.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7316 -4.6507 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.0114 -3.9250 -0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.3946 -4.2713 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0700 -4.4242 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7381 -2.4936 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5887 -2.0021 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6442 -1.5476 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.5626 -0.1894 0.8123 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6226 0.4326 1.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1810 0.4452 1.4847 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4447 1.1371 2.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1701 1.6920 2.4940 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9839 1.2240 3.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.8461 0.6454 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9110 0.2413 1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.6468 1.9736 0.5218 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.4541 3.1629 0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.6828 2.8380 1.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.1876 2.3978 2.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.7444 3.5993 -0.8154 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.5004 4.8707 -1.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.6499 5.1311 -2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.8922 4.9293 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5583 2.4644 5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2337 0.8458 5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4973 1.9510 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2069 0.0048 4.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6157 1.6424 4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6466 2.5904 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6860 3.1483 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5322 3.0270 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4059 0.9027 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7630 -1.8037 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5046 -1.1189 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1118 0.1676 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8471 0.5650 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3656 0.5940 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2144 1.6002 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0229 1.8481 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2740 -1.2041 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0588 -1.6344 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2938 -0.1887 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9449 -2.8280 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4749 -6.0144 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1257 -6.1539 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0007 -4.3660 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8575 -5.2227 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4376 -4.2049 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6353 -2.7329 -3.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9268 -3.8970 -3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7740 -1.2486 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6731 -3.1121 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8725 -1.7918 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2571 -1.6877 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8786 0.6027 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7348 -0.6116 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5010 0.1574 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3008 -0.9504 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
24.0813 1.4523 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3437 2.0004 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2162 0.5622 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6692 2.3723 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9577 0.1641 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6828 2.8001 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8818 1.3184 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9439 3.0974 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6813 1.4150 3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7731 2.3074 5.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5504 2.0325 5.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8131 1.4150 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6648 -0.3522 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6592 -1.5217 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9603 -1.8776 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8723 -0.6328 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -1.7771 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5838 -3.0417 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7861 -1.7669 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9437 -2.8755 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 0.1489 -3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 2.0100 -4.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 2.8511 -4.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 1.0060 -4.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1494 3.2818 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8328 3.8412 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 4.0107 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 3.3172 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 4.1299 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 3.4925 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 2.5302 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0711 3.5167 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 3.0480 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 4.3927 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 0.1570 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 1.9837 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 0.2801 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2661 1.7682 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 1.0900 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 2.1285 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 2.9301 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 4.3241 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 4.0355 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 4.1088 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 3.1093 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7547 1.8510 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8297 3.1795 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8955 2.0944 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5423 -0.5402 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6651 1.0277 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0730 0.3227 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7458 -1.0798 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 -1.0218 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7767 -3.4487 2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 -3.3339 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8104 -3.1898 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0420 -4.2587 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1250 -2.3595 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7254 -0.8731 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9815 -0.8823 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8715 -1.5351 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3182 -1.9423 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5671 0.0563 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5855 2.0415 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7859 0.9310 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2851 1.8027 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3818 1.3735 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7260 -0.2287 -3.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5383 -0.0414 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3052 -3.3689 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6352 -6.1712 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6867 -5.5052 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3014 -6.7889 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4784 -4.8091 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0317 -5.7006 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5353 -6.4964 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7174 -5.3145 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0710 -3.4879 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4959 -4.3979 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9745 -5.2939 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9410 -4.1086 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0297 -4.0114 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1347 -5.5310 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5724 -2.0064 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1223 0.2403 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7249 -0.1020 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9811 1.4864 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6337 -0.4267 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9916 1.2059 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3502 1.0926 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0997 2.7555 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6280 2.1274 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9573 3.9798 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2244 3.7954 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3052 2.0942 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2678 2.8217 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2987 2.7576 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7444 3.6944 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.8872 5.7331 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.7173 5.1526 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.1047 4.4044 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2399 6.1296 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.3970 3.9468 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.9825 5.5631 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.5826 5.5023 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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46 47 1 0 0 0 0
44 48 1 6 0 0 0
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56 57 1 0 0 0 0
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57 60 1 1 0 0 0
60 61 2 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
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72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
73 76 1 1 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
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80 81 1 0 0 0 0
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82 83 1 0 0 0 0
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100101 1 0 0 0 0
100102 1 0 0 0 0
100103 1 6 0 0 0
103104 2 0 0 0 0
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46172 1 0 0 0 0
46173 1 0 0 0 0
47174 1 0 0 0 0
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47176 1 0 0 0 0
50177 1 0 0 0 0
52178 1 0 0 0 0
52179 1 0 0 0 0
52180 1 0 0 0 0
53181 1 0 0 0 0
53182 1 0 0 0 0
53183 1 0 0 0 0
56184 1 0 0 0 0
58185 1 0 0 0 0
58186 1 0 0 0 0
58187 1 0 0 0 0
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59189 1 0 0 0 0
59190 1 0 0 0 0
62191 1 0 0 0 0
63192 1 0 0 0 0
63193 1 0 0 0 0
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68195 1 0 0 0 0
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69198 1 0 0 0 0
69199 1 0 0 0 0
69200 1 0 0 0 0
72201 1 0 0 0 0
74202 1 0 0 0 0
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74204 1 0 0 0 0
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80210 1 0 0 0 0
80211 1 0 0 0 0
81212 1 0 0 0 0
81213 1 0 0 0 0
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90224 1 0 0 0 0
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117252 1 0 0 0 0
118253 1 0 0 0 0
118254 1 0 0 0 0
119255 1 1 0 0 0
120256 1 0 0 0 0
120257 1 0 0 0 0
120258 1 0 0 0 0
121259 1 0 0 0 0
121260 1 0 0 0 0
121261 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001785
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H140N20O21/c1-27-79(25,95-61(111)51(38-44(7)8)87-57(107)45(9)85-55(105)39-83-63(113)72(11,12)91-46(10)102)69(119)90-49(32-34-54(82)104)59(109)94-80(26,28-2)70(120)99-77(21,22)68(118)96-73(13,14)64(114)84-40-56(106)92-75(17,18)66(116)98-78(23,24)71(121)100-35-29-30-52(100)62(112)88-50(37-43(5)6)60(110)93-76(19,20)67(117)97-74(15,16)65(115)89-48(31-33-53(81)103)58(108)86-47(41-101)36-42(3)4/h42-45,47-52,101H,27-41H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,113)(H,84,114)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,115)(H,90,119)(H,91,102)(H,92,106)(H,93,110)(H,94,109)(H,95,111)(H,96,118)(H,97,117)(H,98,116)(H,99,120)/t45-,47+,48-,49+,50+,51+,52-,79-,80+/m1/s1
> <INCHI_KEY>
QPSKNIUNCSZDMH-UHFFFAOYSA-N
> <FORMULA>
C80H140N20O21
> <MOLECULAR_WEIGHT>
1718.119
> <EXACT_MASS>
1717.050191608
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
261
> <JCHEM_AVERAGE_POLARIZABILITY>
187.87806443198556
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1S)-1-[(1-{[1-({[(1-{[1-(2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]methyl}carbamoyl)-1-methylethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-4.683743515666661
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.759818399581862
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.384842360596211
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
440.5445
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-[(1-{[1-({[(1-{[1-(2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]methyl}carbamoyl)-1-methylethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001785 (Trichovirin II 3b)
RDKit 3D
261261 0 0 0 0 0 0 0 0999 V2000
14.7380 1.5589 4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4997 0.9791 3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5337 1.0940 2.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5687 2.5071 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5933 0.3054 1.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8032 -1.0621 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9805 -1.8600 2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0035 -1.6391 0.9813 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6082 -0.5549 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7776 0.0507 -0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6607 1.1626 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3398 -0.8488 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7351 -2.8626 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4301 -4.0648 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3496 -4.3399 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8822 -5.2301 -0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4335 -5.2138 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3098 -4.4258 -1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5533 -4.0088 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5058 -4.4698 -1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1973 -3.1479 -3.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1653 -2.2810 -2.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4846 -2.4213 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1342 -3.4769 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1767 -1.2891 -1.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7881 -2.0077 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2508 -0.2569 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2408 -0.6763 -1.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1301 0.2035 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2169 1.0751 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9703 0.4019 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1993 0.5143 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8555 -0.5995 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2640 1.4845 1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9646 1.0130 0.9978 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001785 (Trichovirin II 3b)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 14.738 1.559 4.395 0.00 0.00 C+0 HETATM 2 C UNK 0 13.500 0.979 3.774 0.00 0.00 C+0 HETATM 3 C UNK 0 13.534 1.094 2.256 0.00 0.00 C+0 HETATM 4 C UNK 0 13.569 2.507 1.908 0.00 0.00 C+0 HETATM 5 N UNK 0 14.593 0.305 1.733 0.00 0.00 N+0 HETATM 6 C UNK 0 14.803 -1.062 1.677 0.00 0.00 C+0 HETATM 7 O UNK 0 13.980 -1.860 2.200 0.00 0.00 O+0 HETATM 8 C UNK 0 16.003 -1.639 0.981 0.00 0.00 C+0 HETATM 9 C UNK 0 16.608 -0.555 0.090 0.00 0.00 C+0 HETATM 10 C UNK 0 15.778 0.051 -0.943 0.00 0.00 C+0 HETATM 11 C UNK 0 16.661 1.163 -1.622 0.00 0.00 C+0 HETATM 12 C UNK 0 15.340 -0.849 -2.107 0.00 0.00 C+0 HETATM 13 N UNK 0 15.735 -2.863 0.302 0.00 0.00 N+0 HETATM 14 C UNK 0 16.430 -4.065 0.429 0.00 0.00 C+0 HETATM 15 O UNK 0 17.350 -4.340 1.126 0.00 0.00 O+0 HETATM 16 C UNK 0 15.882 -5.230 -0.574 0.00 0.00 C+0 HETATM 17 C UNK 0 14.434 -5.214 -0.393 0.00 0.00 C+0 HETATM 18 N UNK 0 16.310 -4.426 -1.781 0.00 0.00 N+0 HETATM 19 C UNK 0 17.553 -4.009 -2.050 0.00 0.00 C+0 HETATM 20 O UNK 0 18.506 -4.470 -1.120 0.00 0.00 O+0 HETATM 21 C UNK 0 18.197 -3.148 -3.010 0.00 0.00 C+0 HETATM 22 N UNK 0 19.165 -2.281 -2.372 0.00 0.00 N+0 HETATM 23 C UNK 0 20.485 -2.421 -1.942 0.00 0.00 C+0 HETATM 24 O UNK 0 21.134 -3.477 -2.139 0.00 0.00 O+0 HETATM 25 C UNK 0 21.177 -1.289 -1.261 0.00 0.00 C+0 HETATM 26 C UNK 0 21.788 -2.008 0.002 0.00 0.00 C+0 HETATM 27 C UNK 0 20.251 -0.257 -0.698 0.00 0.00 C+0 HETATM 28 N UNK 0 22.241 -0.676 -1.930 0.00 0.00 N+0 HETATM 29 C UNK 0 23.130 0.204 -1.446 0.00 0.00 C+0 HETATM 30 C UNK 0 24.217 1.075 -1.872 0.00 0.00 C+0 HETATM 31 O UNK 0 22.970 0.402 -0.031 0.00 0.00 O+0 HETATM 32 C UNK 0 12.199 0.514 1.859 0.00 0.00 C+0 HETATM 33 O UNK 0 11.855 -0.600 2.050 0.00 0.00 O+0 HETATM 34 N UNK 0 11.264 1.484 1.159 0.00 0.00 N+0 HETATM 35 C UNK 0 9.965 1.013 0.998 0.00 0.00 C+0 HETATM 36 C UNK 0 8.812 1.915 1.454 0.00 0.00 C+0 HETATM 37 C UNK 0 9.176 2.204 2.938 0.00 0.00 C+0 HETATM 38 C UNK 0 8.041 2.875 3.603 0.00 0.00 C+0 HETATM 39 N UNK 0 7.746 2.354 4.927 0.00 0.00 N+0 HETATM 40 O UNK 0 7.411 3.798 3.135 0.00 0.00 O+0 HETATM 41 C UNK 0 9.398 0.096 0.008 0.00 0.00 C+0 HETATM 42 O UNK 0 9.942 -0.973 -0.371 0.00 0.00 O+0 HETATM 43 N UNK 0 8.131 0.391 -0.553 0.00 0.00 N+0 HETATM 44 C UNK 0 7.232 -0.297 -1.390 0.00 0.00 C+0 HETATM 45 C UNK 0 7.686 -1.012 -2.589 0.00 0.00 C+0 HETATM 46 C UNK 0 6.387 -1.295 -0.500 0.00 0.00 C+0 HETATM 47 C UNK 0 7.263 -2.263 0.214 0.00 0.00 C+0 HETATM 48 C UNK 0 6.176 0.680 -1.801 0.00 0.00 C+0 HETATM 49 O UNK 0 6.212 1.749 -0.946 0.00 0.00 O+0 HETATM 50 N UNK 0 5.199 0.862 -2.745 0.00 0.00 N+0 HETATM 51 C UNK 0 4.354 2.047 -2.725 0.00 0.00 C+0 HETATM 52 C UNK 0 3.554 1.953 -4.062 0.00 0.00 C+0 HETATM 53 C UNK 0 5.043 3.332 -2.689 0.00 0.00 C+0 HETATM 54 C UNK 0 3.245 1.790 -1.719 0.00 0.00 C+0 HETATM 55 O UNK 0 2.560 0.774 -2.016 0.00 0.00 O+0 HETATM 56 N UNK 0 2.991 2.557 -0.593 0.00 0.00 N+0 HETATM 57 C UNK 0 1.973 2.482 0.360 0.00 0.00 C+0 HETATM 58 C UNK 0 2.067 3.185 1.640 0.00 0.00 C+0 HETATM 59 C UNK 0 0.928 3.524 -0.459 0.00 0.00 C+0 HETATM 60 C UNK 0 1.058 1.278 0.428 0.00 0.00 C+0 HETATM 61 O UNK 0 1.336 0.378 -0.384 0.00 0.00 O+0 HETATM 62 N UNK 0 0.042 1.280 1.331 0.00 0.00 N+0 HETATM 63 C UNK 0 -1.007 1.267 2.251 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.308 1.573 1.515 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.377 1.571 2.149 0.00 0.00 O+0 HETATM 66 N UNK 0 -2.224 1.874 0.144 0.00 0.00 N+0 HETATM 67 C UNK 0 -3.342 2.270 -0.668 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.864 2.111 -2.177 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.524 3.784 -0.580 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.551 1.519 -0.518 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.452 0.234 -0.527 0.00 0.00 O+0 HETATM 72 N UNK 0 -5.795 2.106 -0.376 0.00 0.00 N+0 HETATM 73 C UNK 0 -7.030 1.214 -0.278 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.207 2.107 -0.060 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.115 0.447 -1.563 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.806 0.351 0.872 0.00 0.00 C+0 HETATM 77 O UNK 0 -6.312 1.087 1.877 0.00 0.00 O+0 HETATM 78 N UNK 0 -6.946 -0.968 1.163 0.00 0.00 N+0 HETATM 79 C UNK 0 -6.209 -1.464 2.436 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.036 -2.918 2.257 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.605 -3.250 0.825 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.611 -2.135 0.741 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.863 -2.308 0.060 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.194 -2.974 -0.848 0.00 0.00 O+0 HETATM 85 N UNK 0 -10.016 -1.476 0.639 0.00 0.00 N+0 HETATM 86 C UNK 0 -11.285 -1.552 0.133 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.790 -1.230 -1.194 0.00 0.00 C+0 HETATM 88 C UNK 0 -11.641 0.112 -1.771 0.00 0.00 C+0 HETATM 89 C UNK 0 -12.137 1.250 -0.989 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.512 0.323 -2.697 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.918 -2.931 0.519 0.00 0.00 C+0 HETATM 92 O UNK 0 -11.976 -3.315 1.658 0.00 0.00 O+0 HETATM 93 N UNK 0 -12.437 -3.653 -0.571 0.00 0.00 N+0 HETATM 94 C UNK 0 -13.247 -4.906 -0.492 0.00 0.00 C+0 HETATM 95 C UNK 0 -12.712 -5.893 0.441 0.00 0.00 C+0 HETATM 96 C UNK 0 -13.059 -5.545 -1.948 0.00 0.00 C+0 HETATM 97 C UNK 0 -14.628 -4.416 -0.545 0.00 0.00 C+0 HETATM 98 O UNK 0 -14.769 -3.593 -1.572 0.00 0.00 O+0 HETATM 99 N UNK 0 -15.732 -4.651 0.270 0.00 0.00 N+0 HETATM 100 C UNK 0 -17.011 -3.925 -0.053 0.00 0.00 C+0 HETATM 101 C UNK 0 -17.395 -4.271 -1.471 0.00 0.00 C+0 HETATM 102 C UNK 0 -18.070 -4.424 0.861 0.00 0.00 C+0 HETATM 103 C UNK 0 -16.738 -2.494 0.094 0.00 0.00 C+0 HETATM 104 O UNK 0 -15.589 -2.002 -0.258 0.00 0.00 O+0 HETATM 105 N UNK 0 -17.644 -1.548 0.608 0.00 0.00 N+0 HETATM 106 C UNK 0 -17.563 -0.189 0.812 0.00 0.00 C+0 HETATM 107 C UNK 0 -16.623 0.433 1.779 0.00 0.00 C+0 HETATM 108 C UNK 0 -15.181 0.445 1.485 0.00 0.00 C+0 HETATM 109 C UNK 0 -14.445 1.137 2.628 0.00 0.00 C+0 HETATM 110 N UNK 0 -13.170 1.692 2.494 0.00 0.00 N+0 HETATM 111 O UNK 0 -14.984 1.224 3.770 0.00 0.00 O+0 HETATM 112 C UNK 0 -18.846 0.645 0.943 0.00 0.00 C+0 HETATM 113 O UNK 0 -19.911 0.241 1.391 0.00 0.00 O+0 HETATM 114 N UNK 0 -18.647 1.974 0.522 0.00 0.00 N+0 HETATM 115 C UNK 0 -19.454 3.163 0.542 0.00 0.00 C+0 HETATM 116 C UNK 0 -20.683 2.838 1.376 0.00 0.00 C+0 HETATM 117 O UNK 0 -20.188 2.398 2.667 0.00 0.00 O+0 HETATM 118 C UNK 0 -19.744 3.599 -0.815 0.00 0.00 C+0 HETATM 119 C UNK 0 -20.500 4.871 -1.003 0.00 0.00 C+0 HETATM 120 C UNK 0 -20.650 5.131 -2.500 0.00 0.00 C+0 HETATM 121 C UNK 0 -21.892 4.929 -0.455 0.00 0.00 C+0 HETATM 122 H UNK 0 14.558 2.464 5.068 0.00 0.00 H+0 HETATM 123 H UNK 0 15.234 0.846 5.067 0.00 0.00 H+0 HETATM 124 H UNK 0 15.497 1.951 3.649 0.00 0.00 H+0 HETATM 125 H UNK 0 13.207 0.005 4.150 0.00 0.00 H+0 HETATM 126 H UNK 0 12.616 1.642 4.064 0.00 0.00 H+0 HETATM 127 H UNK 0 13.647 2.590 0.737 0.00 0.00 H+0 HETATM 128 H UNK 0 12.686 3.148 2.172 0.00 0.00 H+0 HETATM 129 H UNK 0 14.532 3.027 2.224 0.00 0.00 H+0 HETATM 130 H UNK 0 15.406 0.903 1.331 0.00 0.00 H+0 HETATM 131 H UNK 0 16.763 -1.804 1.777 0.00 0.00 H+0 HETATM 132 H UNK 0 17.505 -1.119 -0.397 0.00 0.00 H+0 HETATM 133 H UNK 0 17.112 0.168 0.720 0.00 0.00 H+0 HETATM 134 H UNK 0 14.847 0.565 -0.659 0.00 0.00 H+0 HETATM 135 H UNK 0 17.366 0.594 -2.256 0.00 0.00 H+0 HETATM 136 H UNK 0 17.214 1.600 -0.786 0.00 0.00 H+0 HETATM 137 H UNK 0 16.023 1.848 -2.175 0.00 0.00 H+0 HETATM 138 H UNK 0 14.274 -1.204 -1.962 0.00 0.00 H+0 HETATM 139 H UNK 0 16.059 -1.634 -2.354 0.00 0.00 H+0 HETATM 140 H UNK 0 15.294 -0.189 -2.995 0.00 0.00 H+0 HETATM 141 H UNK 0 14.945 -2.828 -0.412 0.00 0.00 H+0 HETATM 142 H UNK 0 16.475 -6.014 -0.298 0.00 0.00 H+0 HETATM 143 H UNK 0 14.126 -6.154 0.138 0.00 0.00 H+0 HETATM 144 H UNK 0 14.001 -4.366 0.203 0.00 0.00 H+0 HETATM 145 H UNK 0 13.857 -5.223 -1.391 0.00 0.00 H+0 HETATM 146 H UNK 0 15.438 -4.205 -2.413 0.00 0.00 H+0 HETATM 147 H UNK 0 17.635 -2.733 -3.788 0.00 0.00 H+0 HETATM 148 H UNK 0 18.927 -3.897 -3.664 0.00 0.00 H+0 HETATM 149 H UNK 0 18.774 -1.249 -2.288 0.00 0.00 H+0 HETATM 150 H UNK 0 21.673 -3.112 -0.175 0.00 0.00 H+0 HETATM 151 H UNK 0 22.872 -1.792 0.098 0.00 0.00 H+0 HETATM 152 H UNK 0 21.257 -1.688 0.844 0.00 0.00 H+0 HETATM 153 H UNK 0 20.879 0.603 -0.301 0.00 0.00 H+0 HETATM 154 H UNK 0 19.735 -0.612 0.243 0.00 0.00 H+0 HETATM 155 H UNK 0 19.501 0.157 -1.390 0.00 0.00 H+0 HETATM 156 H UNK 0 22.301 -0.950 -3.004 0.00 0.00 H+0 HETATM 157 H UNK 0 24.081 1.452 -2.926 0.00 0.00 H+0 HETATM 158 H UNK 0 24.344 2.000 -1.267 0.00 0.00 H+0 HETATM 159 H UNK 0 25.216 0.562 -1.864 0.00 0.00 H+0 HETATM 160 H UNK 0 11.669 2.372 0.865 0.00 0.00 H+0 HETATM 161 H UNK 0 9.958 0.164 1.975 0.00 0.00 H+0 HETATM 162 H UNK 0 8.683 2.800 0.928 0.00 0.00 H+0 HETATM 163 H UNK 0 7.882 1.318 1.564 0.00 0.00 H+0 HETATM 164 H UNK 0 9.944 3.097 2.862 0.00 0.00 H+0 HETATM 165 H UNK 0 9.681 1.415 3.441 0.00 0.00 H+0 HETATM 166 H UNK 0 6.773 2.307 5.300 0.00 0.00 H+0 HETATM 167 H UNK 0 8.550 2.033 5.497 0.00 0.00 H+0 HETATM 168 H UNK 0 7.813 1.415 -0.269 0.00 0.00 H+0 HETATM 169 H UNK 0 7.665 -0.352 -3.485 0.00 0.00 H+0 HETATM 170 H UNK 0 8.659 -1.522 -2.495 0.00 0.00 H+0 HETATM 171 H UNK 0 6.960 -1.878 -2.792 0.00 0.00 H+0 HETATM 172 H UNK 0 5.872 -0.633 0.245 0.00 0.00 H+0 HETATM 173 H UNK 0 5.632 -1.777 -1.114 0.00 0.00 H+0 HETATM 174 H UNK 0 6.584 -3.042 0.667 0.00 0.00 H+0 HETATM 175 H UNK 0 7.786 -1.767 1.069 0.00 0.00 H+0 HETATM 176 H UNK 0 7.944 -2.876 -0.480 0.00 0.00 H+0 HETATM 177 H UNK 0 5.035 0.149 -3.511 0.00 0.00 H+0 HETATM 178 H UNK 0 4.202 2.010 -4.937 0.00 0.00 H+0 HETATM 179 H UNK 0 2.920 2.851 -4.058 0.00 0.00 H+0 HETATM 180 H UNK 0 3.028 1.006 -4.051 0.00 0.00 H+0 HETATM 181 H UNK 0 6.149 3.282 -2.598 0.00 0.00 H+0 HETATM 182 H UNK 0 4.833 3.841 -3.667 0.00 0.00 H+0 HETATM 183 H UNK 0 4.696 4.011 -1.914 0.00 0.00 H+0 HETATM 184 H UNK 0 3.737 3.317 -0.395 0.00 0.00 H+0 HETATM 185 H UNK 0 2.652 4.130 1.630 0.00 0.00 H+0 HETATM 186 H UNK 0 1.034 3.493 2.037 0.00 0.00 H+0 HETATM 187 H UNK 0 2.441 2.530 2.507 0.00 0.00 H+0 HETATM 188 H UNK 0 0.071 3.517 0.182 0.00 0.00 H+0 HETATM 189 H UNK 0 0.789 3.048 -1.400 0.00 0.00 H+0 HETATM 190 H UNK 0 1.527 4.393 -0.571 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.464 0.157 0.755 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.928 1.984 3.103 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.093 0.280 2.784 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.266 1.768 -0.317 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.409 1.090 -2.267 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.789 2.128 -2.772 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.213 2.930 -2.394 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.669 4.324 -1.098 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.495 4.035 0.486 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.495 4.109 -1.033 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.955 3.109 -0.312 0.00 0.00 H+0 HETATM 202 H UNK 0 -8.755 1.851 0.900 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.830 3.180 0.005 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.896 2.094 -0.916 0.00 0.00 H+0 HETATM 205 H UNK 0 -7.542 -0.540 -1.412 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.665 1.028 -2.407 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.073 0.323 -2.064 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.746 -1.080 3.263 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.164 -1.022 2.368 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.777 -3.449 2.963 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.071 -3.334 2.375 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.810 -3.190 0.103 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.042 -4.259 0.873 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.125 -2.360 1.966 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.725 -0.873 1.424 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.982 -0.882 0.839 0.00 0.00 H+0 HETATM 217 H UNK 0 -12.871 -1.535 -1.246 0.00 0.00 H+0 HETATM 218 H UNK 0 -11.318 -1.942 -2.002 0.00 0.00 H+0 HETATM 219 H UNK 0 -12.567 0.056 -2.608 0.00 0.00 H+0 HETATM 220 H UNK 0 -12.585 2.042 -1.637 0.00 0.00 H+0 HETATM 221 H UNK 0 -12.786 0.931 -0.161 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.285 1.803 -0.475 0.00 0.00 H+0 HETATM 223 H UNK 0 -10.382 1.373 -3.020 0.00 0.00 H+0 HETATM 224 H UNK 0 -10.726 -0.229 -3.713 0.00 0.00 H+0 HETATM 225 H UNK 0 -9.538 -0.041 -2.329 0.00 0.00 H+0 HETATM 226 H UNK 0 -12.305 -3.369 -1.608 0.00 0.00 H+0 HETATM 227 H UNK 0 -11.635 -6.171 0.141 0.00 0.00 H+0 HETATM 228 H UNK 0 -12.687 -5.505 1.498 0.00 0.00 H+0 HETATM 229 H UNK 0 -13.301 -6.789 0.471 0.00 0.00 H+0 HETATM 230 H UNK 0 -12.478 -4.809 -2.575 0.00 0.00 H+0 HETATM 231 H UNK 0 -14.032 -5.701 -2.395 0.00 0.00 H+0 HETATM 232 H UNK 0 -12.535 -6.496 -1.853 0.00 0.00 H+0 HETATM 233 H UNK 0 -15.717 -5.314 1.055 0.00 0.00 H+0 HETATM 234 H UNK 0 -17.071 -3.488 -2.174 0.00 0.00 H+0 HETATM 235 H UNK 0 -18.496 -4.398 -1.540 0.00 0.00 H+0 HETATM 236 H UNK 0 -16.974 -5.294 -1.682 0.00 0.00 H+0 HETATM 237 H UNK 0 -17.941 -4.109 1.930 0.00 0.00 H+0 HETATM 238 H UNK 0 -19.030 -4.011 0.475 0.00 0.00 H+0 HETATM 239 H UNK 0 -18.135 -5.531 0.812 0.00 0.00 H+0 HETATM 240 H UNK 0 -18.572 -2.006 0.943 0.00 0.00 H+0 HETATM 241 H UNK 0 -17.122 0.240 -0.241 0.00 0.00 H+0 HETATM 242 H UNK 0 -16.725 -0.102 2.783 0.00 0.00 H+0 HETATM 243 H UNK 0 -16.981 1.486 2.085 0.00 0.00 H+0 HETATM 244 H UNK 0 -14.634 -0.427 1.315 0.00 0.00 H+0 HETATM 245 H UNK 0 -14.992 1.206 0.621 0.00 0.00 H+0 HETATM 246 H UNK 0 -12.350 1.093 2.278 0.00 0.00 H+0 HETATM 247 H UNK 0 -13.100 2.756 2.644 0.00 0.00 H+0 HETATM 248 H UNK 0 -17.628 2.127 0.086 0.00 0.00 H+0 HETATM 249 H UNK 0 -18.957 3.980 1.134 0.00 0.00 H+0 HETATM 250 H UNK 0 -21.224 3.795 1.593 0.00 0.00 H+0 HETATM 251 H UNK 0 -21.305 2.094 0.962 0.00 0.00 H+0 HETATM 252 H UNK 0 -19.268 2.822 2.735 0.00 0.00 H+0 HETATM 253 H UNK 0 -20.299 2.758 -1.396 0.00 0.00 H+0 HETATM 254 H UNK 0 -18.744 3.694 -1.399 0.00 0.00 H+0 HETATM 255 H UNK 0 -19.887 5.733 -0.600 0.00 0.00 H+0 HETATM 256 H UNK 0 -21.717 5.153 -2.820 0.00 0.00 H+0 HETATM 257 H UNK 0 -20.105 4.404 -3.119 0.00 0.00 H+0 HETATM 258 H UNK 0 -20.240 6.130 -2.726 0.00 0.00 H+0 HETATM 259 H UNK 0 -22.397 3.947 -0.377 0.00 0.00 H+0 HETATM 260 H UNK 0 -21.983 5.563 0.462 0.00 0.00 H+0 HETATM 261 H UNK 0 -22.583 5.502 -1.167 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 125 126 CONECT 3 2 4 5 32 CONECT 4 3 127 128 129 CONECT 5 3 6 130 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 131 CONECT 9 8 10 132 133 CONECT 10 9 11 12 134 CONECT 11 10 135 136 137 CONECT 12 10 138 139 140 CONECT 13 8 14 141 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 142 CONECT 17 16 143 144 145 CONECT 18 16 19 146 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 147 148 CONECT 22 21 23 149 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 150 151 152 CONECT 27 25 153 154 155 CONECT 28 25 29 156 CONECT 29 28 30 31 CONECT 30 29 157 158 159 CONECT 31 29 CONECT 32 3 33 34 CONECT 33 32 CONECT 34 32 35 160 CONECT 35 34 36 41 161 CONECT 36 35 37 162 163 CONECT 37 36 38 164 165 CONECT 38 37 39 40 CONECT 39 38 166 167 CONECT 40 38 CONECT 41 35 42 43 CONECT 42 41 CONECT 43 41 44 168 CONECT 44 43 45 46 48 CONECT 45 44 169 170 171 CONECT 46 44 47 172 173 CONECT 47 46 174 175 176 CONECT 48 44 49 50 CONECT 49 48 CONECT 50 48 51 177 CONECT 51 50 52 53 54 CONECT 52 51 178 179 180 CONECT 53 51 181 182 183 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 54 57 184 CONECT 57 56 58 59 60 CONECT 58 57 185 186 187 CONECT 59 57 188 189 190 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 191 CONECT 63 62 64 192 193 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 194 CONECT 67 66 68 69 70 CONECT 68 67 195 196 197 CONECT 69 67 198 199 200 CONECT 70 67 71 72 CONECT 71 70 CONECT 72 70 73 201 CONECT 73 72 74 75 76 CONECT 74 73 202 203 204 CONECT 75 73 205 206 207 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 79 82 CONECT 79 78 80 208 209 CONECT 80 79 81 210 211 CONECT 81 80 82 212 213 CONECT 82 81 83 78 214 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 215 CONECT 86 85 87 91 216 CONECT 87 86 88 217 218 CONECT 88 87 89 90 219 CONECT 89 88 220 221 222 CONECT 90 88 223 224 225 CONECT 91 86 92 93 CONECT 92 91 CONECT 93 91 94 226 CONECT 94 93 95 96 97 CONECT 95 94 227 228 229 CONECT 96 94 230 231 232 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 233 CONECT 100 99 101 102 103 CONECT 101 100 234 235 236 CONECT 102 100 237 238 239 CONECT 103 100 104 105 CONECT 104 103 CONECT 105 103 106 240 CONECT 106 105 107 112 241 CONECT 107 106 108 242 243 CONECT 108 107 109 244 245 CONECT 109 108 110 111 CONECT 110 109 246 247 CONECT 111 109 CONECT 112 106 113 114 CONECT 113 112 CONECT 114 112 115 248 CONECT 115 114 116 118 249 CONECT 116 115 117 250 251 CONECT 117 116 252 CONECT 118 115 119 253 254 CONECT 119 118 120 121 255 CONECT 120 119 256 257 258 CONECT 121 119 259 260 261 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 2 CONECT 126 2 CONECT 127 4 CONECT 128 4 CONECT 129 4 CONECT 130 5 CONECT 131 8 CONECT 132 9 CONECT 133 9 CONECT 134 10 CONECT 135 11 CONECT 136 11 CONECT 137 11 CONECT 138 12 CONECT 139 12 CONECT 140 12 CONECT 141 13 CONECT 142 16 CONECT 143 17 CONECT 144 17 CONECT 145 17 CONECT 146 18 CONECT 147 21 CONECT 148 21 CONECT 149 22 CONECT 150 26 CONECT 151 26 CONECT 152 26 CONECT 153 27 CONECT 154 27 CONECT 155 27 CONECT 156 28 CONECT 157 30 CONECT 158 30 CONECT 159 30 CONECT 160 34 CONECT 161 35 CONECT 162 36 CONECT 163 36 CONECT 164 37 CONECT 165 37 CONECT 166 39 CONECT 167 39 CONECT 168 43 CONECT 169 45 CONECT 170 45 CONECT 171 45 CONECT 172 46 CONECT 173 46 CONECT 174 47 CONECT 175 47 CONECT 176 47 CONECT 177 50 CONECT 178 52 CONECT 179 52 CONECT 180 52 CONECT 181 53 CONECT 182 53 CONECT 183 53 CONECT 184 56 CONECT 185 58 CONECT 186 58 CONECT 187 58 CONECT 188 59 CONECT 189 59 CONECT 190 59 CONECT 191 62 CONECT 192 63 CONECT 193 63 CONECT 194 66 CONECT 195 68 CONECT 196 68 CONECT 197 68 CONECT 198 69 CONECT 199 69 CONECT 200 69 CONECT 201 72 CONECT 202 74 CONECT 203 74 CONECT 204 74 CONECT 205 75 CONECT 206 75 CONECT 207 75 CONECT 208 79 CONECT 209 79 CONECT 210 80 CONECT 211 80 CONECT 212 81 CONECT 213 81 CONECT 214 82 CONECT 215 85 CONECT 216 86 CONECT 217 87 CONECT 218 87 CONECT 219 88 CONECT 220 89 CONECT 221 89 CONECT 222 89 CONECT 223 90 CONECT 224 90 CONECT 225 90 CONECT 226 93 CONECT 227 95 CONECT 228 95 CONECT 229 95 CONECT 230 96 CONECT 231 96 CONECT 232 96 CONECT 233 99 CONECT 234 101 CONECT 235 101 CONECT 236 101 CONECT 237 102 CONECT 238 102 CONECT 239 102 CONECT 240 105 CONECT 241 106 CONECT 242 107 CONECT 243 107 CONECT 244 108 CONECT 245 108 CONECT 246 110 CONECT 247 110 CONECT 248 114 CONECT 249 115 CONECT 250 116 CONECT 251 116 CONECT 252 117 CONECT 253 118 CONECT 254 118 CONECT 255 119 CONECT 256 120 CONECT 257 120 CONECT 258 120 CONECT 259 121 CONECT 260 121 CONECT 261 121 MASTER 0 0 0 0 0 0 0 0 261 0 522 0 END SMILES for NP0001785 (Trichovirin II 3b)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001785 (Trichovirin II 3b)InChI=1S/C80H140N20O21/c1-27-79(25,95-61(111)51(38-44(7)8)87-57(107)45(9)85-55(105)39-83-63(113)72(11,12)91-46(10)102)69(119)90-49(32-34-54(82)104)59(109)94-80(26,28-2)70(120)99-77(21,22)68(118)96-73(13,14)64(114)84-40-56(106)92-75(17,18)66(116)98-78(23,24)71(121)100-35-29-30-52(100)62(112)88-50(37-43(5)6)60(110)93-76(19,20)67(117)97-74(15,16)65(115)89-48(31-33-53(81)103)58(108)86-47(41-101)36-42(3)4/h42-45,47-52,101H,27-41H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,113)(H,84,114)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,115)(H,90,119)(H,91,102)(H,92,106)(H,93,110)(H,94,109)(H,95,111)(H,96,118)(H,97,117)(H,98,116)(H,99,120)/t45-,47+,48-,49+,50+,51+,52-,79-,80+/m1/s1 3D Structure for NP0001785 (Trichovirin II 3b) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H140N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1718.1190 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1717.05019 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1S)-1-[(1-{[1-({[(1-{[1-(2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]methyl}carbamoyl)-1-methylethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1S)-1-[(1-{[1-({[(1-{[1-(2-{[(1S)-1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]methyl}carbamoyl)-1-methylethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H140N20O21/c1-27-79(25,95-61(111)51(38-44(7)8)87-57(107)45(9)85-55(105)39-83-63(113)72(11,12)91-46(10)102)69(119)90-49(32-34-54(82)104)59(109)94-80(26,28-2)70(120)99-77(21,22)68(118)96-73(13,14)64(114)84-40-56(106)92-75(17,18)66(116)98-78(23,24)71(121)100-35-29-30-52(100)62(112)88-50(37-43(5)6)60(110)93-76(19,20)67(117)97-74(15,16)65(115)89-48(31-33-53(81)103)58(108)86-47(41-101)36-42(3)4/h42-45,47-52,101H,27-41H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,113)(H,84,114)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,115)(H,90,119)(H,91,102)(H,92,106)(H,93,110)(H,94,109)(H,95,111)(H,96,118)(H,97,117)(H,98,116)(H,99,120) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QPSKNIUNCSZDMH-UHFFFAOYSA-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 | NPA014795 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444856 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587220 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
