Showing NP-Card for Trichodermide A (NP0017767)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:25:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:15:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017767 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0137 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichodermide A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichodermide A is found in Trichoderma and Trichoderma virens. Based on a literature review very few articles have been published on Trichodermide A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017767 (Trichodermide A)
Mrv1652307042107283D
188189 0 0 0 0 999 V2000
-8.7226 2.2436 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0017767 (Trichodermide A)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
-8.7226 2.2436 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4938 2.4491 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1101 1.5148 -0.8858 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6809 1.9354 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1811 0.0606 -1.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9436 -0.4963 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3007 -0.9029 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8730 -0.9071 -1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0258 -1.2757 1.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4230 -2.6474 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1807 -2.9650 2.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5482 -4.3891 2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3180 -5.0364 1.7169 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1376 -5.1429 3.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1278 -0.2584 1.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
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14.1157 1.3169 -2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
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84188 1 0
M END
3D SDF for NP0017767 (Trichodermide A)
Mrv1652307042107283D
188189 0 0 0 0 999 V2000
-8.7226 2.2436 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5501 -3.0764 1.5234 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.6790 0.6220 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1419 1.5581 2.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.6363 2.3443 0.0692 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2941 2.2449 -1.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1157 1.3169 -2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9823 2.8544 0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3121 4.2090 -0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7408 4.6006 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3752 4.4480 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -2.5986 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2760 -3.5072 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0724 -3.2492 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9427 -4.4574 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -0.3810 -2.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4545 -1.0317 -3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 1.1535 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8187 1.7616 -3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8376 3.2796 -3.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6340 1.6694 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0768 3.5026 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2442 1.8488 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4334 1.6814 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6616 1.5105 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5547 3.0351 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8047 -0.1280 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4263 -0.5995 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2883 -0.8984 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0534 -2.9631 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5269 -3.3346 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0697 -2.3282 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5283 -2.7034 3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0878 -6.0523 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1083 -4.5308 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7248 -0.3297 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4070 1.7388 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1157 1.1704 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7013 0.1370 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5992 3.4984 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1631 2.0253 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2179 3.7437 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2588 3.1832 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9001 2.0513 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3692 2.2283 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4141 4.5999 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0750 5.3516 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8045 3.7509 -3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6128 0.8859 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7607 -1.9188 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -0.0417 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 0.7500 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -0.7429 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 0.6635 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 1.2995 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6437 0.0109 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1802 0.8742 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -4.3296 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -4.5798 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 -4.8728 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 -4.2792 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 -2.5233 3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -2.5365 4.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1942 -0.8581 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 -1.7769 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -0.9342 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 0.8637 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 0.3185 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1971 2.7487 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1503 3.0929 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 4.0132 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9093 1.4408 -3.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 3.0337 -4.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 1.8763 -3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 2.6523 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 1.9637 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1016 3.7089 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2004 -0.2576 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2120 -3.0124 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5431 -2.5665 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8687 -2.9548 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0900 -1.2564 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5266 -1.2076 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6254 0.3512 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2400 -2.4860 3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3657 -3.2846 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3451 -3.4110 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9756 -3.8786 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4740 -1.5106 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3148 -1.8616 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4050 -0.9123 3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9105 0.2035 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8814 2.9721 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2127 1.8714 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2690 3.2099 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5871 0.4704 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2043 2.7296 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7659 2.1479 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6517 4.9715 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5800 4.8098 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4772 3.8178 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9748 5.5720 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 3.5524 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2807 5.1467 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5031 5.0164 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 -2.2466 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 -4.4662 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 -3.0356 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -3.8869 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 -3.6275 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 -2.6689 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 -5.4114 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1521 -4.5787 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -4.3046 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4410 -0.6083 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -1.5667 -4.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 -1.8882 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 -0.3521 -3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 1.4879 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 1.5843 -3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 1.5569 -1.7237 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
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29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
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41 42 1 0 0 0 0
42 43 1 0 0 0 0
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43 45 1 0 0 0 0
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58 59 1 0 0 0 0
58 60 1 0 0 0 0
58 61 1 1 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
71 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
46 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
29 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
42 38 1 0 0 0 0
67 63 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 1 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 6 0 0 0
6 95 1 0 0 0 0
9 96 1 1 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
15103 1 0 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
22112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
28116 1 0 0 0 0
29117 1 6 0 0 0
32118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
35123 1 0 0 0 0
35124 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
42131 1 1 0 0 0
45132 1 0 0 0 0
46133 1 1 0 0 0
49134 1 0 0 0 0
50135 1 6 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
52138 1 6 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
57145 1 0 0 0 0
59146 1 0 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
60149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
67158 1 1 0 0 0
70159 1 0 0 0 0
71160 1 1 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
74164 1 0 0 0 0
74165 1 0 0 0 0
75166 1 1 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
77170 1 0 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
78173 1 6 0 0 0
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79176 1 0 0 0 0
80177 1 0 0 0 0
80178 1 0 0 0 0
81179 1 0 0 0 0
81180 1 0 0 0 0
81181 1 0 0 0 0
82182 1 6 0 0 0
83183 1 0 0 0 0
83184 1 0 0 0 0
83185 1 0 0 0 0
84186 1 0 0 0 0
84187 1 0 0 0 0
84188 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017767
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([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])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H104N12O13/c1-18-35(10)45(51(79)62-40(30-33(6)7)48(76)68-57(13,14)55(83)70-27-21-23-41(70)49(77)61-38(31-72)29-32(4)5)66-50(78)42-24-22-28-71(42)56(84)58(15,16)69-53(81)44(34(8)9)64-52(80)46(36(11)19-2)65-47(75)39(25-26-43(60)74)63-54(82)59(17,20-3)67-37(12)73/h32-36,38-42,44-46,72H,18-31H2,1-17H3,(H2,60,74)(H,61,77)(H,62,79)(H,63,82)(H,64,80)(H,65,75)(H,66,78)(H,67,73)(H,68,76)(H,69,81)/t35-,36-,38-,39-,40-,41-,42-,44-,45-,46-,59+/m0/s1
> <INCHI_KEY>
WNHFGOLUCPRIBO-BYRIWZBNSA-N
> <FORMULA>
C59H104N12O13
> <MOLECULAR_WEIGHT>
1189.552
> <EXACT_MASS>
1188.784581457
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
133.00889661878176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-acetamido-2-methylbutanamido]-N-[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylbutyl]pentanediamide
> <ALOGPS_LOGP>
2.79
> <JCHEM_LOGP>
0.8205719733333322
> <ALOGPS_LOGS>
-4.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.912720518468157
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.531002585591345
> <JCHEM_POLAR_SURFACE_AREA>
365.8399999999999
> <JCHEM_REFRACTIVITY>
313.23839999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-acetamido-2-methylbutanamido]-N-[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylbutyl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017767 (Trichodermide A)
RDKit 3D
188189 0 0 0 0 0 0 0 0999 V2000
-8.7226 2.2436 -3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4938 2.4491 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1101 1.5148 -0.8858 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6809 1.9354 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1811 0.0606 -1.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9436 -0.4963 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3007 -0.9029 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8730 -0.9071 -1.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0258 -1.2757 1.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4230 -2.6474 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1807 -2.9650 2.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5482 -4.3891 2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3180 -5.0364 1.7169 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1376 -5.1429 3.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1278 -0.2584 1.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2887 0.6692 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6104 0.7448 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3535 1.7785 0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6946 1.1781 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9751 2.5925 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4983 2.9654 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1430 2.5551 -0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8416 3.7121 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5081 4.4130 -2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7438 4.1563 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9438 -0.7167 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0018 -1.9828 -1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 -0.1469 -1.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 -0.8377 -1.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6721 -0.8767 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2484 -1.3065 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 -0.4501 -0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 -0.5259 1.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4495 0.0685 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 0.4420 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 -1.8679 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -2.7614 1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -2.5349 1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 -3.9344 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 -4.1209 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -2.7349 3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 -1.9024 2.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0267 -2.0303 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -2.5277 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 -1.6127 0.8462 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -1.2202 0.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017767 (Trichodermide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.723 2.244 -3.297 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.494 2.449 -1.818 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.110 1.515 -0.886 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.681 1.935 0.534 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.181 0.061 -1.097 0.00 0.00 C+0 HETATM 6 N UNK 0 -9.944 -0.496 0.085 0.00 0.00 N+0 HETATM 7 C UNK 0 -11.301 -0.903 -0.020 0.00 0.00 C+0 HETATM 8 O UNK 0 -11.873 -0.907 -1.115 0.00 0.00 O+0 HETATM 9 C UNK 0 -12.026 -1.276 1.265 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.423 -2.647 1.360 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.181 -2.965 2.657 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.548 -4.389 2.687 0.00 0.00 C+0 HETATM 13 N UNK 0 -14.318 -5.036 1.717 0.00 0.00 N+0 HETATM 14 O UNK 0 -13.138 -5.143 3.688 0.00 0.00 O+0 HETATM 15 N UNK 0 -13.128 -0.258 1.363 0.00 0.00 N+0 HETATM 16 C UNK 0 -13.289 0.669 0.353 0.00 0.00 C+0 HETATM 17 O UNK 0 -12.610 0.745 -0.683 0.00 0.00 O+0 HETATM 18 C UNK 0 -14.354 1.779 0.330 0.00 0.00 C+0 HETATM 19 C UNK 0 -15.695 1.178 0.380 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.975 2.592 1.579 0.00 0.00 C+0 HETATM 21 C UNK 0 -12.498 2.965 1.445 0.00 0.00 C+0 HETATM 22 N UNK 0 -14.143 2.555 -0.850 0.00 0.00 N+0 HETATM 23 C UNK 0 -14.842 3.712 -1.224 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.508 4.413 -2.509 0.00 0.00 C+0 HETATM 25 O UNK 0 -15.744 4.156 -0.470 0.00 0.00 O+0 HETATM 26 C UNK 0 -7.944 -0.717 -1.167 0.00 0.00 C+0 HETATM 27 O UNK 0 -8.002 -1.983 -1.034 0.00 0.00 O+0 HETATM 28 N UNK 0 -6.686 -0.147 -1.370 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.417 -0.838 -1.486 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.672 -0.877 -0.233 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.248 -1.307 0.798 0.00 0.00 O+0 HETATM 32 N UNK 0 -3.329 -0.450 -0.107 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.558 -0.526 1.123 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.450 0.069 2.218 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.436 0.442 0.996 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.185 -1.868 1.458 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.177 -2.761 1.213 0.00 0.00 O+0 HETATM 38 N UNK 0 -1.081 -2.535 1.959 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.913 -3.934 2.269 0.00 0.00 C+0 HETATM 40 C UNK 0 0.529 -4.121 2.734 0.00 0.00 C+0 HETATM 41 C UNK 0 0.797 -2.735 3.283 0.00 0.00 C+0 HETATM 42 C UNK 0 0.202 -1.902 2.169 0.00 0.00 C+0 HETATM 43 C UNK 0 1.027 -2.030 0.911 0.00 0.00 C+0 HETATM 44 O UNK 0 0.394 -2.528 -0.049 0.00 0.00 O+0 HETATM 45 N UNK 0 2.347 -1.613 0.846 0.00 0.00 N+0 HETATM 46 C UNK 0 3.591 -1.220 0.780 0.00 0.00 C+0 HETATM 47 C UNK 0 4.305 -0.473 -0.219 0.00 0.00 C+0 HETATM 48 O UNK 0 4.221 -0.626 -1.473 0.00 0.00 O+0 HETATM 49 N UNK 0 5.255 0.497 0.207 0.00 0.00 N+0 HETATM 50 C UNK 0 6.258 1.025 -0.726 0.00 0.00 C+0 HETATM 51 C UNK 0 6.204 2.393 -1.102 0.00 0.00 C+0 HETATM 52 C UNK 0 5.109 2.922 -1.973 0.00 0.00 C+0 HETATM 53 C UNK 0 5.172 2.263 -3.343 0.00 0.00 C+0 HETATM 54 C UNK 0 3.710 2.798 -1.444 0.00 0.00 C+0 HETATM 55 C UNK 0 7.486 0.396 -0.111 0.00 0.00 C+0 HETATM 56 O UNK 0 7.619 0.442 1.165 0.00 0.00 O+0 HETATM 57 N UNK 0 8.454 -0.250 -0.860 0.00 0.00 N+0 HETATM 58 C UNK 0 9.637 -0.982 -0.573 0.00 0.00 C+0 HETATM 59 C UNK 0 9.332 -2.470 -0.682 0.00 0.00 C+0 HETATM 60 C UNK 0 10.566 -0.748 -1.820 0.00 0.00 C+0 HETATM 61 C UNK 0 10.454 -0.585 0.532 0.00 0.00 C+0 HETATM 62 O UNK 0 10.552 0.731 0.616 0.00 0.00 O+0 HETATM 63 N UNK 0 11.156 -1.284 1.482 0.00 0.00 N+0 HETATM 64 C UNK 0 11.162 -2.603 2.000 0.00 0.00 C+0 HETATM 65 C UNK 0 12.550 -3.076 1.523 0.00 0.00 C+0 HETATM 66 C UNK 0 13.367 -1.780 1.484 0.00 0.00 C+0 HETATM 67 C UNK 0 12.418 -0.738 2.144 0.00 0.00 C+0 HETATM 68 C UNK 0 12.679 0.622 1.675 0.00 0.00 C+0 HETATM 69 O UNK 0 12.142 1.558 2.377 0.00 0.00 O+0 HETATM 70 N UNK 0 13.436 0.959 0.565 0.00 0.00 N+0 HETATM 71 C UNK 0 13.636 2.344 0.069 0.00 0.00 C+0 HETATM 72 C UNK 0 13.294 2.245 -1.409 0.00 0.00 C+0 HETATM 73 O UNK 0 14.116 1.317 -2.068 0.00 0.00 O+0 HETATM 74 C UNK 0 14.982 2.854 0.385 0.00 0.00 C+0 HETATM 75 C UNK 0 15.312 4.209 -0.066 0.00 0.00 C+0 HETATM 76 C UNK 0 16.741 4.601 0.460 0.00 0.00 C+0 HETATM 77 C UNK 0 15.375 4.448 -1.546 0.00 0.00 C+0 HETATM 78 C UNK 0 4.503 -2.599 0.584 0.00 0.00 C+0 HETATM 79 C UNK 0 4.276 -3.507 1.730 0.00 0.00 C+0 HETATM 80 C UNK 0 4.072 -3.249 -0.679 0.00 0.00 C+0 HETATM 81 C UNK 0 4.943 -4.457 -0.889 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.753 -0.381 -2.728 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.454 -1.032 -3.064 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.654 1.153 -2.761 0.00 0.00 C+0 HETATM 85 H UNK 0 -7.819 1.762 -3.796 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.838 3.280 -3.763 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.634 1.669 -3.519 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.486 2.764 -1.571 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.077 3.503 -1.632 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.244 1.849 -0.878 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.433 1.681 1.279 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.662 1.510 0.770 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.555 3.035 0.526 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.805 -0.128 -1.994 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.426 -0.600 0.986 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.288 -0.898 2.040 0.00 0.00 H+0 HETATM 97 H UNK 0 -13.053 -2.963 0.482 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.527 -3.335 1.334 0.00 0.00 H+0 HETATM 99 H UNK 0 -14.070 -2.328 2.757 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.528 -2.703 3.531 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.088 -6.052 1.496 0.00 0.00 H+0 HETATM 102 H UNK 0 -15.108 -4.531 1.226 0.00 0.00 H+0 HETATM 103 H UNK 0 -13.725 -0.330 2.189 0.00 0.00 H+0 HETATM 104 H UNK 0 -16.407 1.739 -0.313 0.00 0.00 H+0 HETATM 105 H UNK 0 -16.116 1.170 1.384 0.00 0.00 H+0 HETATM 106 H UNK 0 -15.701 0.137 -0.019 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.599 3.498 1.598 0.00 0.00 H+0 HETATM 108 H UNK 0 -14.163 2.025 2.496 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.218 3.744 2.168 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.259 3.183 0.410 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.900 2.051 1.771 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.369 2.228 -1.542 0.00 0.00 H+0 HETATM 113 H UNK 0 -13.414 4.600 -2.572 0.00 0.00 H+0 HETATM 114 H UNK 0 -15.075 5.352 -2.557 0.00 0.00 H+0 HETATM 115 H UNK 0 -14.805 3.751 -3.394 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.613 0.886 -1.437 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.761 -1.919 -1.650 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.858 -0.042 -0.929 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.215 0.750 1.783 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.973 -0.743 2.756 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.860 0.664 2.935 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.863 1.300 0.346 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.644 0.011 0.409 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.180 0.874 1.975 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.555 -4.330 3.061 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.114 -4.580 1.392 0.00 0.00 H+0 HETATM 127 H UNK 0 0.668 -4.873 3.484 0.00 0.00 H+0 HETATM 128 H UNK 0 1.220 -4.279 1.849 0.00 0.00 H+0 HETATM 129 H UNK 0 1.852 -2.523 3.510 0.00 0.00 H+0 HETATM 130 H UNK 0 0.170 -2.537 4.193 0.00 0.00 H+0 HETATM 131 H UNK 0 0.194 -0.858 2.434 0.00 0.00 H+0 HETATM 132 H UNK 0 2.333 -1.777 -0.531 0.00 0.00 H+0 HETATM 133 H UNK 0 4.086 -0.934 1.778 0.00 0.00 H+0 HETATM 134 H UNK 0 5.214 0.864 1.155 0.00 0.00 H+0 HETATM 135 H UNK 0 6.124 0.319 -1.655 0.00 0.00 H+0 HETATM 136 H UNK 0 7.197 2.749 -1.543 0.00 0.00 H+0 HETATM 137 H UNK 0 6.150 3.093 -0.174 0.00 0.00 H+0 HETATM 138 H UNK 0 5.288 4.013 -2.122 0.00 0.00 H+0 HETATM 139 H UNK 0 5.909 1.441 -3.341 0.00 0.00 H+0 HETATM 140 H UNK 0 5.447 3.034 -4.113 0.00 0.00 H+0 HETATM 141 H UNK 0 4.195 1.876 -3.633 0.00 0.00 H+0 HETATM 142 H UNK 0 3.616 2.652 -0.367 0.00 0.00 H+0 HETATM 143 H UNK 0 3.185 1.964 -2.002 0.00 0.00 H+0 HETATM 144 H UNK 0 3.102 3.709 -1.683 0.00 0.00 H+0 HETATM 145 H UNK 0 8.200 -0.258 -1.945 0.00 0.00 H+0 HETATM 146 H UNK 0 10.212 -3.012 -1.157 0.00 0.00 H+0 HETATM 147 H UNK 0 8.543 -2.567 -1.519 0.00 0.00 H+0 HETATM 148 H UNK 0 8.869 -2.955 0.151 0.00 0.00 H+0 HETATM 149 H UNK 0 10.090 -1.256 -2.674 0.00 0.00 H+0 HETATM 150 H UNK 0 11.527 -1.208 -1.592 0.00 0.00 H+0 HETATM 151 H UNK 0 10.625 0.351 -1.902 0.00 0.00 H+0 HETATM 152 H UNK 0 11.240 -2.486 3.148 0.00 0.00 H+0 HETATM 153 H UNK 0 10.366 -3.285 1.765 0.00 0.00 H+0 HETATM 154 H UNK 0 12.345 -3.411 0.461 0.00 0.00 H+0 HETATM 155 H UNK 0 12.976 -3.879 2.103 0.00 0.00 H+0 HETATM 156 H UNK 0 13.474 -1.511 0.405 0.00 0.00 H+0 HETATM 157 H UNK 0 14.315 -1.862 2.012 0.00 0.00 H+0 HETATM 158 H UNK 0 12.405 -0.912 3.204 0.00 0.00 H+0 HETATM 159 H UNK 0 13.911 0.204 0.028 0.00 0.00 H+0 HETATM 160 H UNK 0 12.881 2.972 0.552 0.00 0.00 H+0 HETATM 161 H UNK 0 12.213 1.871 -1.411 0.00 0.00 H+0 HETATM 162 H UNK 0 13.269 3.210 -1.856 0.00 0.00 H+0 HETATM 163 H UNK 0 13.587 0.470 -2.062 0.00 0.00 H+0 HETATM 164 H UNK 0 15.204 2.730 1.503 0.00 0.00 H+0 HETATM 165 H UNK 0 15.766 2.148 -0.063 0.00 0.00 H+0 HETATM 166 H UNK 0 14.652 4.971 0.394 0.00 0.00 H+0 HETATM 167 H UNK 0 16.580 4.810 1.560 0.00 0.00 H+0 HETATM 168 H UNK 0 17.477 3.818 0.283 0.00 0.00 H+0 HETATM 169 H UNK 0 16.975 5.572 -0.033 0.00 0.00 H+0 HETATM 170 H UNK 0 15.552 3.552 -2.140 0.00 0.00 H+0 HETATM 171 H UNK 0 16.281 5.147 -1.789 0.00 0.00 H+0 HETATM 172 H UNK 0 14.503 5.016 -1.922 0.00 0.00 H+0 HETATM 173 H UNK 0 5.521 -2.247 0.515 0.00 0.00 H+0 HETATM 174 H UNK 0 3.753 -4.466 1.444 0.00 0.00 H+0 HETATM 175 H UNK 0 3.736 -3.036 2.552 0.00 0.00 H+0 HETATM 176 H UNK 0 5.267 -3.887 2.158 0.00 0.00 H+0 HETATM 177 H UNK 0 2.994 -3.628 -0.537 0.00 0.00 H+0 HETATM 178 H UNK 0 4.133 -2.669 -1.600 0.00 0.00 H+0 HETATM 179 H UNK 0 4.525 -5.411 -0.558 0.00 0.00 H+0 HETATM 180 H UNK 0 5.152 -4.579 -2.001 0.00 0.00 H+0 HETATM 181 H UNK 0 5.962 -4.305 -0.441 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.441 -0.608 -3.602 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.515 -1.567 -4.064 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.261 -1.888 -2.348 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.610 -0.352 -3.193 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.721 1.488 -3.272 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.484 1.584 -3.329 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.666 1.557 -1.724 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 5 90 CONECT 4 3 91 92 93 CONECT 5 3 6 26 94 CONECT 6 5 7 95 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 14 CONECT 13 12 101 102 CONECT 14 12 CONECT 15 9 16 103 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 22 CONECT 19 18 104 105 106 CONECT 20 18 21 107 108 CONECT 21 20 109 110 111 CONECT 22 18 23 112 CONECT 23 22 24 25 CONECT 24 23 113 114 115 CONECT 25 23 CONECT 26 5 27 28 CONECT 27 26 CONECT 28 26 29 116 CONECT 29 28 30 82 117 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 118 CONECT 33 32 34 35 36 CONECT 34 33 119 120 121 CONECT 35 33 122 123 124 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 42 CONECT 39 38 40 125 126 CONECT 40 39 41 127 128 CONECT 41 40 42 129 130 CONECT 42 41 43 38 131 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 132 CONECT 46 45 47 78 133 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 134 CONECT 50 49 51 55 135 CONECT 51 50 52 136 137 CONECT 52 51 53 54 138 CONECT 53 52 139 140 141 CONECT 54 52 142 143 144 CONECT 55 50 56 57 CONECT 56 55 CONECT 57 55 58 145 CONECT 58 57 59 60 61 CONECT 59 58 146 147 148 CONECT 60 58 149 150 151 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 67 CONECT 64 63 65 152 153 CONECT 65 64 66 154 155 CONECT 66 65 67 156 157 CONECT 67 66 68 63 158 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 159 CONECT 71 70 72 74 160 CONECT 72 71 73 161 162 CONECT 73 72 163 CONECT 74 71 75 164 165 CONECT 75 74 76 77 166 CONECT 76 75 167 168 169 CONECT 77 75 170 171 172 CONECT 78 46 79 80 173 CONECT 79 78 174 175 176 CONECT 80 78 81 177 178 CONECT 81 80 179 180 181 CONECT 82 29 83 84 182 CONECT 83 82 183 184 185 CONECT 84 82 186 187 188 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 6 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 13 CONECT 102 13 CONECT 103 15 CONECT 104 19 CONECT 105 19 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 24 CONECT 114 24 CONECT 115 24 CONECT 116 28 CONECT 117 29 CONECT 118 32 CONECT 119 34 CONECT 120 34 CONECT 121 34 CONECT 122 35 CONECT 123 35 CONECT 124 35 CONECT 125 39 CONECT 126 39 CONECT 127 40 CONECT 128 40 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 45 CONECT 133 46 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 51 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 54 CONECT 144 54 CONECT 145 57 CONECT 146 59 CONECT 147 59 CONECT 148 59 CONECT 149 60 CONECT 150 60 CONECT 151 60 CONECT 152 64 CONECT 153 64 CONECT 154 65 CONECT 155 65 CONECT 156 66 CONECT 157 66 CONECT 158 67 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 74 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 76 CONECT 170 77 CONECT 171 77 CONECT 172 77 CONECT 173 78 CONECT 174 79 CONECT 175 79 CONECT 176 79 CONECT 177 80 CONECT 178 80 CONECT 179 81 CONECT 180 81 CONECT 181 81 CONECT 182 82 CONECT 183 83 CONECT 184 83 CONECT 185 83 CONECT 186 84 CONECT 187 84 CONECT 188 84 MASTER 0 0 0 0 0 0 0 0 188 0 378 0 END SMILES for NP0017767 (Trichodermide A)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([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])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0017767 (Trichodermide A)InChI=1S/C59H104N12O13/c1-18-35(10)45(51(79)62-40(30-33(6)7)48(76)68-57(13,14)55(83)70-27-21-23-41(70)49(77)61-38(31-72)29-32(4)5)66-50(78)42-24-22-28-71(42)56(84)58(15,16)69-53(81)44(34(8)9)64-52(80)46(36(11)19-2)65-47(75)39(25-26-43(60)74)63-54(82)59(17,20-3)67-37(12)73/h32-36,38-42,44-46,72H,18-31H2,1-17H3,(H2,60,74)(H,61,77)(H,62,79)(H,63,82)(H,64,80)(H,65,75)(H,66,78)(H,67,73)(H,68,76)(H,69,81)/t35-,36-,38-,39-,40-,41-,42-,44-,45-,46-,59+/m0/s1 3D Structure for NP0017767 (Trichodermide A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H104N12O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1189.5520 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1188.78458 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R)-2-acetamido-2-methylbutanamido]-N-[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylbutyl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R)-2-acetamido-2-methylbutanamido]-N-[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-2-methylbutyl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H104N12O13/c1-18-35(10)45(51(79)62-40(30-33(6)7)48(76)68-57(13,14)55(83)70-27-21-23-41(70)49(77)61-38(31-72)29-32(4)5)66-50(78)42-24-22-28-71(42)56(84)58(15,16)69-53(81)44(34(8)9)64-52(80)46(36(11)19-2)65-47(75)39(25-26-43(60)74)63-54(82)59(17,20-3)67-37(12)73/h32-36,38-42,44-46,72H,18-31H2,1-17H3,(H2,60,74)(H,61,77)(H,62,79)(H,63,82)(H,64,80)(H,65,75)(H,66,78)(H,67,73)(H,68,76)(H,69,81)/t35-,36-,38-,39-,40-,41-,42-,44-,45-,46-,59+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WNHFGOLUCPRIBO-BYRIWZBNSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA022603 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440573 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589945 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
