Showing NP-Card for Trichorzin PA VIII (NP0023669)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:43:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023669 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorzin PA VIII | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorzin PA VIII is found in Trichoderma harzianum. It was first documented in 1998 (PMID: 9544938). Based on a literature review very few articles have been published on Trichorzin PA VIII. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023669 (Trichorzin PA VIII)
Mrv1652307042108203D
269270 0 0 0 0 999 V2000
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M END
3D MOL for NP0023669 (Trichorzin PA VIII)
RDKit 3D
269270 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0023669 (Trichorzin PA VIII)
Mrv1652307042108203D
269270 0 0 0 0 999 V2000
-0.6017 4.0738 -4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2975 0.4685 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 -1.3731 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0522 -0.7489 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4407 -2.1026 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 -1.8970 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8003 0.3001 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6291 -0.4992 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9510 0.4002 -4.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7054 1.5518 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6684 2.1610 -4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2237 -1.8027 -3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2612 -5.7580 -3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0943 -4.4217 -4.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6601 -5.3006 -5.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 -3.6172 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6857 -3.8418 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5759 -5.2095 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4520 -4.6271 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8115 -6.7346 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4930 -5.6588 -3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 -7.2320 -4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 1.0094 -4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -1.8047 -3.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -1.5511 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4506 -1.1260 -4.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 -1.9228 -5.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9983 -2.8448 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -4.0284 -5.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -4.7286 -4.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8127 -3.6302 -6.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9586 -2.4535 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7957 -3.5779 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 -1.9361 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -2.4884 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2572 -4.5633 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5536 -5.5591 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 -4.8620 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8271 -6.3079 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -7.0301 2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 -8.1177 4.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 -8.1093 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 -8.1231 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5861 -7.2070 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 -6.5185 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 -4.9159 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -5.7525 7.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1125 -5.9564 6.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -6.1054 5.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 -3.9215 6.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3086 -3.7367 8.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -2.4480 6.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -1.4747 5.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -1.9713 7.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2818 -2.5839 5.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 -2.8623 7.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 -4.9154 5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1363 -5.0076 7.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 -5.4931 5.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -2.7288 4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -4.8550 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -2.5570 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -2.8259 3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9924 -5.1243 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2972 -4.6881 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7649 -3.0535 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 -4.2473 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -6.3914 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -5.0874 4.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -5.9345 3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 -1.3433 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -1.5736 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 -3.1788 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6838 -1.7909 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 -2.4263 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -3.5290 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7889 -2.0897 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 -0.1310 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 1.4475 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 1.6174 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 0.0408 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 0.3044 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 0.3029 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9111 1.7006 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 2.8749 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 3.9990 -3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 5.0165 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 3.4362 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2962 6.2806 -3.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 4.7576 -4.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5074 4.1232 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6277 5.6654 -5.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 5.2338 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 7.9361 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 8.6319 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 6.9718 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 7.8659 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 7.4931 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 6.5962 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 8.4668 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 10.0636 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 11.3952 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 10.9875 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 9.2890 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 -1.1279 -5.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.9088 -7.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 0.0483 -6.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 0.4448 -6.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 -3.5333 -5.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 -2.8651 -7.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -3.1745 -6.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
8 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 15 1 6 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
24 22 1 1 0 0 0
24 25 1 0 0 0 0
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28 29 2 0 0 0 0
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30 32 1 0 0 0 0
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33 34 2 0 0 0 0
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35 38 1 0 0 0 0
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39 40 2 0 0 0 0
41 39 1 6 0 0 0
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41 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
3 48 1 1 0 0 0
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48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 1 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
73 76 1 6 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
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88 90 1 0 0 0 0
86 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
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94 96 1 0 0 0 0
94 97 1 6 0 0 0
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99100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
100103 1 1 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 2 0 0 0 0
106112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
115118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
51125 1 0 0 0 0
125126 1 0 0 0 0
125127 1 0 0 0 0
82 78 1 0 0 0 0
124119 1 0 0 0 0
1128 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
2131 1 0 0 0 0
2132 1 0 0 0 0
4133 1 0 0 0 0
4134 1 0 0 0 0
4135 1 0 0 0 0
5136 1 0 0 0 0
8137 1 6 0 0 0
9138 1 0 0 0 0
9139 1 0 0 0 0
10140 1 0 0 0 0
10141 1 0 0 0 0
12142 1 0 0 0 0
12143 1 0 0 0 0
14144 1 0 0 0 0
18145 1 0 0 0 0
18146 1 0 0 0 0
18147 1 0 0 0 0
19148 1 0 0 0 0
19149 1 0 0 0 0
20150 1 0 0 0 0
20151 1 0 0 0 0
20152 1 0 0 0 0
21153 1 0 0 0 0
25154 1 0 0 0 0
25155 1 0 0 0 0
25156 1 0 0 0 0
26157 1 0 0 0 0
26158 1 0 0 0 0
26159 1 0 0 0 0
27160 1 0 0 0 0
30161 1 1 0 0 0
31162 1 0 0 0 0
31163 1 0 0 0 0
31164 1 0 0 0 0
32165 1 0 0 0 0
35166 1 1 0 0 0
36167 1 0 0 0 0
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37169 1 0 0 0 0
38170 1 0 0 0 0
42171 1 0 0 0 0
42172 1 0 0 0 0
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43174 1 0 0 0 0
43175 1 0 0 0 0
43176 1 0 0 0 0
44177 1 0 0 0 0
46178 1 0 0 0 0
46179 1 0 0 0 0
46180 1 0 0 0 0
50181 1 0 0 0 0
51182 1 1 0 0 0
54183 1 0 0 0 0
56184 1 0 0 0 0
56185 1 0 0 0 0
56186 1 0 0 0 0
57187 1 0 0 0 0
57188 1 0 0 0 0
57189 1 0 0 0 0
60190 1 0 0 0 0
61191 1 0 0 0 0
61192 1 0 0 0 0
64193 1 0 0 0 0
65194 1 1 0 0 0
66195 1 0 0 0 0
66196 1 0 0 0 0
67197 1 1 0 0 0
68198 1 0 0 0 0
68199 1 0 0 0 0
68200 1 0 0 0 0
69201 1 0 0 0 0
69202 1 0 0 0 0
69203 1 0 0 0 0
72204 1 0 0 0 0
74205 1 0 0 0 0
74206 1 0 0 0 0
74207 1 0 0 0 0
75208 1 0 0 0 0
75209 1 0 0 0 0
75210 1 0 0 0 0
79211 1 0 0 0 0
79212 1 0 0 0 0
80213 1 0 0 0 0
80214 1 0 0 0 0
81215 1 0 0 0 0
81216 1 0 0 0 0
82217 1 1 0 0 0
85218 1 0 0 0 0
86219 1 6 0 0 0
87220 1 0 0 0 0
87221 1 0 0 0 0
88222 1 6 0 0 0
89223 1 0 0 0 0
89224 1 0 0 0 0
89225 1 0 0 0 0
90226 1 0 0 0 0
90227 1 0 0 0 0
90228 1 0 0 0 0
93229 1 0 0 0 0
95230 1 0 0 0 0
95231 1 0 0 0 0
95232 1 0 0 0 0
96233 1 0 0 0 0
96234 1 0 0 0 0
96235 1 0 0 0 0
99236 1 0 0 0 0
101237 1 0 0 0 0
101238 1 0 0 0 0
101239 1 0 0 0 0
102240 1 0 0 0 0
102241 1 0 0 0 0
102242 1 0 0 0 0
105243 1 0 0 0 0
106244 1 6 0 0 0
107245 1 0 0 0 0
107246 1 0 0 0 0
108247 1 0 0 0 0
108248 1 0 0 0 0
110249 1 0 0 0 0
110250 1 0 0 0 0
114251 1 0 0 0 0
115252 1 6 0 0 0
116253 1 0 0 0 0
116254 1 0 0 0 0
117255 1 0 0 0 0
118256 1 0 0 0 0
118257 1 0 0 0 0
120258 1 0 0 0 0
121259 1 0 0 0 0
122260 1 0 0 0 0
123261 1 0 0 0 0
124262 1 0 0 0 0
125263 1 1 0 0 0
126264 1 0 0 0 0
126265 1 0 0 0 0
126266 1 0 0 0 0
127267 1 0 0 0 0
127268 1 0 0 0 0
127269 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023669
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@](C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@](C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(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])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([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]
> <INCHI_IDENTIFIER>
InChI=1S/C85H142N20O22/c1-25-84(23,102-65(115)53(35-37-59(87)110)94-75(125)85(24,26-2)104-74(124)82(19,20)98-62(112)48(9)89-64(114)56(44-107)95-71(121)79(13,14)97-49(10)108)76(126)96-61(47(7)8)69(119)101-78(11,12)70(120)88-42-60(111)91-54(39-45(3)4)66(116)100-83(21,22)77(127)105-38-30-33-57(105)68(118)92-55(40-46(5)6)67(117)99-81(17,18)73(123)103-80(15,16)72(122)93-52(34-36-58(86)109)63(113)90-51(43-106)41-50-31-28-27-29-32-50/h27-29,31-32,45-48,51-57,61,106-107H,25-26,30,33-44H2,1-24H3,(H2,86,109)(H2,87,110)(H,88,120)(H,89,114)(H,90,113)(H,91,111)(H,92,118)(H,93,122)(H,94,125)(H,95,121)(H,96,126)(H,97,108)(H,98,112)(H,99,117)(H,100,116)(H,101,119)(H,102,115)(H,103,123)(H,104,124)/t48-,51+,52+,53-,54+,55-,56+,57-,61-,84-,85+/m0/s1
> <INCHI_KEY>
OKMMIUCBGGJRQG-UHFFFAOYSA-N
> <FORMULA>
C85H142N20O22
> <MOLECULAR_WEIGHT>
1796.189
> <EXACT_MASS>
1795.060756292
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
269
> <JCHEM_AVERAGE_POLARIZABILITY>
191.3728707807602
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-4.304943693333328
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.704086177751202
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331237530775132
> <JCHEM_POLAR_SURFACE_AREA>
641.6499999999999
> <JCHEM_REFRACTIVITY>
461.80980000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023669 (Trichorzin PA VIII)
RDKit 3D
269270 0 0 0 0 0 0 0 0999 V2000
-0.6017 4.0738 -4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 2.6788 -4.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 1.8055 -3.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1373 1.7335 -3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 2.4460 -2.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 2.2594 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 1.3647 -0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 3.1710 0.2166 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023669 (Trichorzin PA VIII)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 -0.602 4.074 -4.191 0.00 0.00 C+0 HETATM 2 C UNK 0 0.026 2.679 -4.331 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.586 1.806 -3.265 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.137 1.734 -3.602 0.00 0.00 C+0 HETATM 5 N UNK 0 -0.616 2.446 -2.038 0.00 0.00 N+0 HETATM 6 C UNK 0 -1.435 2.259 -0.827 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.264 1.365 -0.919 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.158 3.171 0.217 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.041 2.898 1.252 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.388 1.751 2.153 0.00 0.00 C+0 HETATM 11 C UNK 0 0.096 2.049 3.563 0.00 0.00 C+0 HETATM 12 N UNK 0 1.341 2.522 3.831 0.00 0.00 N+0 HETATM 13 O UNK 0 -0.750 1.866 4.492 0.00 0.00 O+0 HETATM 14 N UNK 0 -2.135 3.472 1.253 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.623 4.716 1.517 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.536 5.742 0.895 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.458 4.720 2.872 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.286 4.995 3.864 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.256 5.936 2.826 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.976 6.139 4.170 0.00 0.00 C+0 HETATM 21 N UNK 0 -4.080 3.488 2.983 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.590 2.250 3.148 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.996 1.230 3.758 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.954 1.977 2.651 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.403 3.286 1.865 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.806 2.056 3.964 0.00 0.00 C+0 HETATM 27 N UNK 0 -6.367 0.921 1.900 0.00 0.00 N+0 HETATM 28 C UNK 0 -5.474 0.452 0.823 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.332 1.052 0.844 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.891 -0.502 -0.076 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.825 -1.339 -0.810 0.00 0.00 C+0 HETATM 32 N UNK 0 -6.892 -0.089 -1.061 0.00 0.00 N+0 HETATM 33 C UNK 0 -6.587 -0.220 -2.369 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.394 -0.411 -2.752 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.668 -0.275 -3.481 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.046 0.833 -4.211 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.244 1.490 -5.078 0.00 0.00 O+0 HETATM 38 N UNK 0 -7.335 -1.589 -3.813 0.00 0.00 N+0 HETATM 39 C UNK 0 -7.863 -2.757 -4.404 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.914 -2.604 -5.035 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.102 -3.918 -4.014 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.248 -5.038 -4.662 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.663 -4.130 -2.483 0.00 0.00 C+0 HETATM 44 N UNK 0 -6.113 -4.753 -4.071 0.00 0.00 N+0 HETATM 45 C UNK 0 -5.310 -5.691 -4.726 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.236 -6.346 -3.856 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.428 -5.938 -5.921 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.124 0.466 -3.474 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.570 -0.540 -2.923 0.00 0.00 O+0 HETATM 50 N UNK 0 1.004 0.238 -4.431 0.00 0.00 N+0 HETATM 51 C UNK 0 1.371 -1.112 -4.514 0.00 0.00 C+0 HETATM 52 C UNK 0 2.580 -1.642 -5.146 0.00 0.00 C+0 HETATM 53 O UNK 0 2.803 -1.812 -6.348 0.00 0.00 O+0 HETATM 54 N UNK 0 3.607 -1.990 -4.249 0.00 0.00 N+0 HETATM 55 C UNK 0 4.892 -2.615 -4.247 0.00 0.00 C+0 HETATM 56 C UNK 0 6.151 -2.086 -4.697 0.00 0.00 C+0 HETATM 57 C UNK 0 4.579 -3.881 -5.084 0.00 0.00 C+0 HETATM 58 C UNK 0 4.949 -3.005 -2.783 0.00 0.00 C+0 HETATM 59 O UNK 0 3.931 -3.557 -2.376 0.00 0.00 O+0 HETATM 60 N UNK 0 6.064 -2.743 -1.913 0.00 0.00 N+0 HETATM 61 C UNK 0 5.865 -2.903 -0.582 0.00 0.00 C+0 HETATM 62 C UNK 0 6.515 -3.615 0.467 0.00 0.00 C+0 HETATM 63 O UNK 0 7.460 -4.402 0.420 0.00 0.00 O+0 HETATM 64 N UNK 0 5.936 -3.265 1.778 0.00 0.00 N+0 HETATM 65 C UNK 0 6.282 -4.134 2.852 0.00 0.00 C+0 HETATM 66 C UNK 0 5.282 -5.312 2.535 0.00 0.00 C+0 HETATM 67 C UNK 0 5.564 -6.437 3.389 0.00 0.00 C+0 HETATM 68 C UNK 0 4.508 -7.521 3.125 0.00 0.00 C+0 HETATM 69 C UNK 0 6.851 -7.144 2.760 0.00 0.00 C+0 HETATM 70 C UNK 0 5.915 -3.595 4.160 0.00 0.00 C+0 HETATM 71 O UNK 0 6.467 -2.567 4.597 0.00 0.00 O+0 HETATM 72 N UNK 0 4.907 -4.183 4.909 0.00 0.00 N+0 HETATM 73 C UNK 0 4.248 -4.125 6.146 0.00 0.00 C+0 HETATM 74 C UNK 0 4.039 -5.555 6.606 0.00 0.00 C+0 HETATM 75 C UNK 0 5.450 -3.549 7.030 0.00 0.00 C+0 HETATM 76 C UNK 0 3.145 -3.275 6.466 0.00 0.00 C+0 HETATM 77 O UNK 0 3.341 -2.217 7.189 0.00 0.00 O+0 HETATM 78 N UNK 0 1.729 -3.435 6.066 0.00 0.00 N+0 HETATM 79 C UNK 0 0.769 -2.356 6.388 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.566 -3.013 6.351 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.314 -4.482 6.291 0.00 0.00 C+0 HETATM 82 C UNK 0 1.075 -4.495 5.451 0.00 0.00 C+0 HETATM 83 C UNK 0 0.495 -4.635 4.111 0.00 0.00 C+0 HETATM 84 O UNK 0 0.718 -5.768 3.514 0.00 0.00 O+0 HETATM 85 N UNK 0 -0.285 -3.718 3.502 0.00 0.00 N+0 HETATM 86 C UNK 0 -1.015 -3.556 2.277 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.374 -3.352 2.054 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.251 -4.586 2.083 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.680 -4.139 1.887 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.041 -5.494 3.195 0.00 0.00 C+0 HETATM 91 C UNK 0 0.038 -3.246 1.298 0.00 0.00 C+0 HETATM 92 O UNK 0 0.491 -4.162 0.553 0.00 0.00 O+0 HETATM 93 N UNK 0 0.532 -1.964 1.416 0.00 0.00 N+0 HETATM 94 C UNK 0 1.674 -1.537 0.773 0.00 0.00 C+0 HETATM 95 C UNK 0 2.771 -2.115 1.808 0.00 0.00 C+0 HETATM 96 C UNK 0 1.886 -2.561 -0.417 0.00 0.00 C+0 HETATM 97 C UNK 0 2.030 -0.296 0.266 0.00 0.00 C+0 HETATM 98 O UNK 0 1.375 0.298 -0.558 0.00 0.00 O+0 HETATM 99 N UNK 0 3.302 0.343 0.745 0.00 0.00 N+0 HETATM 100 C UNK 0 3.697 1.462 0.213 0.00 0.00 C+0 HETATM 101 C UNK 0 3.460 1.061 -1.462 0.00 0.00 C+0 HETATM 102 C UNK 0 5.366 0.830 -0.004 0.00 0.00 C+0 HETATM 103 C UNK 0 4.208 2.797 -0.160 0.00 0.00 C+0 HETATM 104 O UNK 0 5.189 3.358 0.300 0.00 0.00 O+0 HETATM 105 N UNK 0 3.339 3.357 -1.154 0.00 0.00 N+0 HETATM 106 C UNK 0 3.366 4.374 -2.080 0.00 0.00 C+0 HETATM 107 C UNK 0 5.046 4.437 -2.120 0.00 0.00 C+0 HETATM 108 C UNK 0 5.341 5.191 -3.339 0.00 0.00 C+0 HETATM 109 C UNK 0 6.798 4.959 -3.730 0.00 0.00 C+0 HETATM 110 N UNK 0 6.996 4.901 -5.123 0.00 0.00 N+0 HETATM 111 O UNK 0 7.655 4.786 -2.902 0.00 0.00 O+0 HETATM 112 C UNK 0 2.915 5.654 -1.929 0.00 0.00 C+0 HETATM 113 O UNK 0 3.530 6.719 -2.154 0.00 0.00 O+0 HETATM 114 N UNK 0 1.519 5.885 -1.447 0.00 0.00 N+0 HETATM 115 C UNK 0 1.264 7.372 -1.423 0.00 0.00 C+0 HETATM 116 C UNK 0 -0.077 7.649 -1.990 0.00 0.00 C+0 HETATM 117 O UNK 0 -1.123 7.292 -1.167 0.00 0.00 O+0 HETATM 118 C UNK 0 1.363 7.495 0.096 0.00 0.00 C+0 HETATM 119 C UNK 0 1.871 8.755 0.644 0.00 0.00 C+0 HETATM 120 C UNK 0 3.192 8.976 0.199 0.00 0.00 C+0 HETATM 121 C UNK 0 4.022 9.917 0.755 0.00 0.00 C+0 HETATM 122 C UNK 0 3.470 10.626 1.819 0.00 0.00 C+0 HETATM 123 C UNK 0 2.234 10.411 2.265 0.00 0.00 C+0 HETATM 124 C UNK 0 1.296 9.464 1.687 0.00 0.00 C+0 HETATM 125 C UNK 0 0.323 -1.404 -5.758 0.00 0.00 C+0 HETATM 126 C UNK 0 0.715 -0.434 -6.822 0.00 0.00 C+0 HETATM 127 C UNK 0 0.396 -2.789 -6.181 0.00 0.00 C+0 HETATM 128 H UNK 0 -0.901 4.260 -3.137 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.475 4.156 -4.829 0.00 0.00 H+0 HETATM 130 H UNK 0 0.167 4.803 -4.529 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.412 2.267 -5.310 0.00 0.00 H+0 HETATM 132 H UNK 0 1.068 2.747 -4.441 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.453 0.725 -3.215 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.627 2.531 -3.043 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.192 1.755 -4.665 0.00 0.00 H+0 HETATM 136 H UNK 0 0.134 3.216 -1.883 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.905 4.177 -0.245 0.00 0.00 H+0 HETATM 138 H UNK 0 0.841 2.573 0.681 0.00 0.00 H+0 HETATM 139 H UNK 0 0.152 3.808 1.769 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.393 1.444 2.118 0.00 0.00 H+0 HETATM 141 H UNK 0 0.213 0.824 1.897 0.00 0.00 H+0 HETATM 142 H UNK 0 1.522 3.567 3.659 0.00 0.00 H+0 HETATM 143 H UNK 0 2.126 1.991 4.218 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.501 2.695 1.853 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.288 6.019 4.204 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.299 4.257 4.680 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.292 4.898 3.267 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.050 5.999 2.027 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.650 6.830 2.653 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.427 5.242 4.540 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.142 6.383 4.889 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.581 7.032 4.131 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.787 3.507 4.353 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.626 3.438 1.125 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.373 2.959 1.437 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.567 4.016 2.626 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.753 3.114 4.345 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.757 1.674 3.826 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.209 1.440 4.714 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.298 0.469 1.889 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.447 -1.373 0.458 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.052 -0.749 -1.181 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.441 -2.103 -0.098 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.416 -1.897 -1.554 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.800 0.300 -0.674 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.629 -0.499 -2.734 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.951 0.400 -4.952 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.705 1.552 -3.584 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.668 2.161 -4.567 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.224 -1.803 -3.653 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.261 -5.758 -3.892 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.094 -4.422 -4.814 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.660 -5.301 -5.580 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.018 -3.617 -1.825 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.686 -3.842 -2.513 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.576 -5.210 -2.389 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.452 -4.627 -3.007 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.811 -6.735 -2.904 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.493 -5.659 -3.529 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.854 -7.232 -4.328 0.00 0.00 H+0 HETATM 181 H UNK 0 1.504 1.009 -4.885 0.00 0.00 H+0 HETATM 182 H UNK 0 0.904 -1.805 -3.782 0.00 0.00 H+0 HETATM 183 H UNK 0 3.371 -1.551 -3.221 0.00 0.00 H+0 HETATM 184 H UNK 0 6.451 -1.126 -4.159 0.00 0.00 H+0 HETATM 185 H UNK 0 6.323 -1.923 -5.758 0.00 0.00 H+0 HETATM 186 H UNK 0 6.998 -2.845 -4.340 0.00 0.00 H+0 HETATM 187 H UNK 0 3.451 -4.028 -5.023 0.00 0.00 H+0 HETATM 188 H UNK 0 5.072 -4.729 -4.746 0.00 0.00 H+0 HETATM 189 H UNK 0 4.813 -3.630 -6.150 0.00 0.00 H+0 HETATM 190 H UNK 0 6.959 -2.454 -2.335 0.00 0.00 H+0 HETATM 191 H UNK 0 4.796 -3.578 -0.559 0.00 0.00 H+0 HETATM 192 H UNK 0 5.361 -1.936 -0.171 0.00 0.00 H+0 HETATM 193 H UNK 0 5.356 -2.488 1.860 0.00 0.00 H+0 HETATM 194 H UNK 0 7.257 -4.563 2.793 0.00 0.00 H+0 HETATM 195 H UNK 0 5.554 -5.559 1.460 0.00 0.00 H+0 HETATM 196 H UNK 0 4.303 -4.862 2.533 0.00 0.00 H+0 HETATM 197 H UNK 0 5.827 -6.308 4.415 0.00 0.00 H+0 HETATM 198 H UNK 0 3.524 -7.030 2.849 0.00 0.00 H+0 HETATM 199 H UNK 0 4.363 -8.118 4.045 0.00 0.00 H+0 HETATM 200 H UNK 0 4.795 -8.109 2.242 0.00 0.00 H+0 HETATM 201 H UNK 0 6.869 -8.123 3.184 0.00 0.00 H+0 HETATM 202 H UNK 0 6.586 -7.207 1.668 0.00 0.00 H+0 HETATM 203 H UNK 0 7.688 -6.519 2.981 0.00 0.00 H+0 HETATM 204 H UNK 0 4.306 -4.916 4.259 0.00 0.00 H+0 HETATM 205 H UNK 0 3.347 -5.753 7.367 0.00 0.00 H+0 HETATM 206 H UNK 0 5.112 -5.956 6.798 0.00 0.00 H+0 HETATM 207 H UNK 0 3.775 -6.105 5.653 0.00 0.00 H+0 HETATM 208 H UNK 0 6.371 -3.922 6.598 0.00 0.00 H+0 HETATM 209 H UNK 0 5.309 -3.737 8.062 0.00 0.00 H+0 HETATM 210 H UNK 0 5.343 -2.448 6.853 0.00 0.00 H+0 HETATM 211 H UNK 0 0.916 -1.475 5.749 0.00 0.00 H+0 HETATM 212 H UNK 0 0.908 -1.971 7.433 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.282 -2.584 5.619 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.173 -2.862 7.323 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.046 -4.915 5.574 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.136 -5.008 7.201 0.00 0.00 H+0 HETATM 217 H UNK 0 1.499 -5.493 5.763 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.241 -2.729 4.019 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.022 -4.855 1.999 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.866 -2.557 1.477 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.742 -2.826 3.150 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.992 -5.124 1.084 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.297 -4.688 2.596 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.765 -3.054 2.181 0.00 0.00 H+0 HETATM 225 H UNK 0 -4.986 -4.247 0.839 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.763 -6.391 2.979 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.454 -5.087 4.144 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.034 -5.934 3.322 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.016 -1.343 2.079 0.00 0.00 H+0 HETATM 230 H UNK 0 2.453 -1.574 2.742 0.00 0.00 H+0 HETATM 231 H UNK 0 2.505 -3.179 1.827 0.00 0.00 H+0 HETATM 232 H UNK 0 3.684 -1.791 1.446 0.00 0.00 H+0 HETATM 233 H UNK 0 1.037 -2.426 -1.058 0.00 0.00 H+0 HETATM 234 H UNK 0 2.162 -3.529 -0.022 0.00 0.00 H+0 HETATM 235 H UNK 0 2.789 -2.090 -0.892 0.00 0.00 H+0 HETATM 236 H UNK 0 3.779 -0.131 1.550 0.00 0.00 H+0 HETATM 237 H UNK 0 4.384 1.448 -1.865 0.00 0.00 H+0 HETATM 238 H UNK 0 2.637 1.617 -1.740 0.00 0.00 H+0 HETATM 239 H UNK 0 3.448 0.041 -1.354 0.00 0.00 H+0 HETATM 240 H UNK 0 5.465 0.304 0.903 0.00 0.00 H+0 HETATM 241 H UNK 0 5.212 0.303 -0.904 0.00 0.00 H+0 HETATM 242 H UNK 0 5.911 1.701 -0.086 0.00 0.00 H+0 HETATM 243 H UNK 0 2.328 2.875 -1.107 0.00 0.00 H+0 HETATM 244 H UNK 0 3.346 3.999 -3.176 0.00 0.00 H+0 HETATM 245 H UNK 0 5.202 5.016 -1.153 0.00 0.00 H+0 HETATM 246 H UNK 0 5.362 3.436 -2.069 0.00 0.00 H+0 HETATM 247 H UNK 0 5.296 6.281 -3.293 0.00 0.00 H+0 HETATM 248 H UNK 0 4.732 4.758 -4.194 0.00 0.00 H+0 HETATM 249 H UNK 0 7.507 4.123 -5.589 0.00 0.00 H+0 HETATM 250 H UNK 0 6.628 5.665 -5.741 0.00 0.00 H+0 HETATM 251 H UNK 0 0.914 5.234 -1.073 0.00 0.00 H+0 HETATM 252 H UNK 0 2.032 7.936 -1.897 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.272 8.632 -2.436 0.00 0.00 H+0 HETATM 254 H UNK 0 -0.212 6.972 -2.963 0.00 0.00 H+0 HETATM 255 H UNK 0 -1.929 7.866 -1.380 0.00 0.00 H+0 HETATM 256 H UNK 0 0.205 7.493 0.398 0.00 0.00 H+0 HETATM 257 H UNK 0 1.669 6.596 0.616 0.00 0.00 H+0 HETATM 258 H UNK 0 3.537 8.467 -0.645 0.00 0.00 H+0 HETATM 259 H UNK 0 4.998 10.064 0.368 0.00 0.00 H+0 HETATM 260 H UNK 0 4.171 11.395 2.276 0.00 0.00 H+0 HETATM 261 H UNK 0 1.894 10.988 3.114 0.00 0.00 H+0 HETATM 262 H UNK 0 0.369 9.289 2.111 0.00 0.00 H+0 HETATM 263 H UNK 0 -0.622 -1.128 -5.301 0.00 0.00 H+0 HETATM 264 H UNK 0 0.551 -0.909 -7.826 0.00 0.00 H+0 HETATM 265 H UNK 0 1.687 0.048 -6.740 0.00 0.00 H+0 HETATM 266 H UNK 0 -0.016 0.445 -6.848 0.00 0.00 H+0 HETATM 267 H UNK 0 0.793 -3.533 -5.501 0.00 0.00 H+0 HETATM 268 H UNK 0 0.919 -2.865 -7.196 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.655 -3.175 -6.472 0.00 0.00 H+0 CONECT 1 2 128 129 130 CONECT 2 1 3 131 132 CONECT 3 2 4 5 48 CONECT 4 3 133 134 135 CONECT 5 3 6 136 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 137 CONECT 9 8 10 138 139 CONECT 10 9 11 140 141 CONECT 11 10 12 13 CONECT 12 11 142 143 CONECT 13 11 CONECT 14 8 15 144 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 21 CONECT 18 17 145 146 147 CONECT 19 17 20 148 149 CONECT 20 19 150 151 152 CONECT 21 17 22 153 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 27 CONECT 25 24 154 155 156 CONECT 26 24 157 158 159 CONECT 27 24 28 160 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 161 CONECT 31 30 162 163 164 CONECT 32 30 33 165 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 38 166 CONECT 36 35 37 167 168 CONECT 37 36 169 CONECT 38 35 39 170 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 44 CONECT 42 41 171 172 173 CONECT 43 41 174 175 176 CONECT 44 41 45 177 CONECT 45 44 46 47 CONECT 46 45 178 179 180 CONECT 47 45 CONECT 48 3 49 50 CONECT 49 48 CONECT 50 48 51 181 CONECT 51 50 52 125 182 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 183 CONECT 55 54 56 57 58 CONECT 56 55 184 185 186 CONECT 57 55 187 188 189 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 190 CONECT 61 60 62 191 192 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 193 CONECT 65 64 66 70 194 CONECT 66 65 67 195 196 CONECT 67 66 68 69 197 CONECT 68 67 198 199 200 CONECT 69 67 201 202 203 CONECT 70 65 71 72 CONECT 71 70 CONECT 72 70 73 204 CONECT 73 72 74 75 76 CONECT 74 73 205 206 207 CONECT 75 73 208 209 210 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 79 82 CONECT 79 78 80 211 212 CONECT 80 79 81 213 214 CONECT 81 80 82 215 216 CONECT 82 81 83 78 217 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 218 CONECT 86 85 87 91 219 CONECT 87 86 88 220 221 CONECT 88 87 89 90 222 CONECT 89 88 223 224 225 CONECT 90 88 226 227 228 CONECT 91 86 92 93 CONECT 92 91 CONECT 93 91 94 229 CONECT 94 93 95 96 97 CONECT 95 94 230 231 232 CONECT 96 94 233 234 235 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 236 CONECT 100 99 101 102 103 CONECT 101 100 237 238 239 CONECT 102 100 240 241 242 CONECT 103 100 104 105 CONECT 104 103 CONECT 105 103 106 243 CONECT 106 105 107 112 244 CONECT 107 106 108 245 246 CONECT 108 107 109 247 248 CONECT 109 108 110 111 CONECT 110 109 249 250 CONECT 111 109 CONECT 112 106 113 114 CONECT 113 112 CONECT 114 112 115 251 CONECT 115 114 116 118 252 CONECT 116 115 117 253 254 CONECT 117 116 255 CONECT 118 115 119 256 257 CONECT 119 118 120 124 CONECT 120 119 121 258 CONECT 121 120 122 259 CONECT 122 121 123 260 CONECT 123 122 124 261 CONECT 124 123 119 262 CONECT 125 51 126 127 263 CONECT 126 125 264 265 266 CONECT 127 125 267 268 269 CONECT 128 1 CONECT 129 1 CONECT 130 1 CONECT 131 2 CONECT 132 2 CONECT 133 4 CONECT 134 4 CONECT 135 4 CONECT 136 5 CONECT 137 8 CONECT 138 9 CONECT 139 9 CONECT 140 10 CONECT 141 10 CONECT 142 12 CONECT 143 12 CONECT 144 14 CONECT 145 18 CONECT 146 18 CONECT 147 18 CONECT 148 19 CONECT 149 19 CONECT 150 20 CONECT 151 20 CONECT 152 20 CONECT 153 21 CONECT 154 25 CONECT 155 25 CONECT 156 25 CONECT 157 26 CONECT 158 26 CONECT 159 26 CONECT 160 27 CONECT 161 30 CONECT 162 31 CONECT 163 31 CONECT 164 31 CONECT 165 32 CONECT 166 35 CONECT 167 36 CONECT 168 36 CONECT 169 37 CONECT 170 38 CONECT 171 42 CONECT 172 42 CONECT 173 42 CONECT 174 43 CONECT 175 43 CONECT 176 43 CONECT 177 44 CONECT 178 46 CONECT 179 46 CONECT 180 46 CONECT 181 50 CONECT 182 51 CONECT 183 54 CONECT 184 56 CONECT 185 56 CONECT 186 56 CONECT 187 57 CONECT 188 57 CONECT 189 57 CONECT 190 60 CONECT 191 61 CONECT 192 61 CONECT 193 64 CONECT 194 65 CONECT 195 66 CONECT 196 66 CONECT 197 67 CONECT 198 68 CONECT 199 68 CONECT 200 68 CONECT 201 69 CONECT 202 69 CONECT 203 69 CONECT 204 72 CONECT 205 74 CONECT 206 74 CONECT 207 74 CONECT 208 75 CONECT 209 75 CONECT 210 75 CONECT 211 79 CONECT 212 79 CONECT 213 80 CONECT 214 80 CONECT 215 81 CONECT 216 81 CONECT 217 82 CONECT 218 85 CONECT 219 86 CONECT 220 87 CONECT 221 87 CONECT 222 88 CONECT 223 89 CONECT 224 89 CONECT 225 89 CONECT 226 90 CONECT 227 90 CONECT 228 90 CONECT 229 93 CONECT 230 95 CONECT 231 95 CONECT 232 95 CONECT 233 96 CONECT 234 96 CONECT 235 96 CONECT 236 99 CONECT 237 101 CONECT 238 101 CONECT 239 101 CONECT 240 102 CONECT 241 102 CONECT 242 102 CONECT 243 105 CONECT 244 106 CONECT 245 107 CONECT 246 107 CONECT 247 108 CONECT 248 108 CONECT 249 110 CONECT 250 110 CONECT 251 114 CONECT 252 115 CONECT 253 116 CONECT 254 116 CONECT 255 117 CONECT 256 118 CONECT 257 118 CONECT 258 120 CONECT 259 121 CONECT 260 122 CONECT 261 123 CONECT 262 124 CONECT 263 125 CONECT 264 126 CONECT 265 126 CONECT 266 126 CONECT 267 127 CONECT 268 127 CONECT 269 127 MASTER 0 0 0 0 0 0 0 0 269 0 540 0 END SMILES for NP0023669 (Trichorzin PA VIII)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@](C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@](C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(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])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([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] INCHI for NP0023669 (Trichorzin PA VIII)InChI=1S/C85H142N20O22/c1-25-84(23,102-65(115)53(35-37-59(87)110)94-75(125)85(24,26-2)104-74(124)82(19,20)98-62(112)48(9)89-64(114)56(44-107)95-71(121)79(13,14)97-49(10)108)76(126)96-61(47(7)8)69(119)101-78(11,12)70(120)88-42-60(111)91-54(39-45(3)4)66(116)100-83(21,22)77(127)105-38-30-33-57(105)68(118)92-55(40-46(5)6)67(117)99-81(17,18)73(123)103-80(15,16)72(122)93-52(34-36-58(86)109)63(113)90-51(43-106)41-50-31-28-27-29-32-50/h27-29,31-32,45-48,51-57,61,106-107H,25-26,30,33-44H2,1-24H3,(H2,86,109)(H2,87,110)(H,88,120)(H,89,114)(H,90,113)(H,91,111)(H,92,118)(H,93,122)(H,94,125)(H,95,121)(H,96,126)(H,97,108)(H,98,112)(H,99,117)(H,100,116)(H,101,119)(H,102,115)(H,103,123)(H,104,124)/t48-,51+,52+,53-,54+,55-,56+,57-,61-,84-,85+/m0/s1 3D Structure for NP0023669 (Trichorzin PA VIII) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C85H142N20O22 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1796.1890 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1795.06076 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(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)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H142N20O22/c1-25-84(23,102-65(115)53(35-37-59(87)110)94-75(125)85(24,26-2)104-74(124)82(19,20)98-62(112)48(9)89-64(114)56(44-107)95-71(121)79(13,14)97-49(10)108)76(126)96-61(47(7)8)69(119)101-78(11,12)70(120)88-42-60(111)91-54(39-45(3)4)66(116)100-83(21,22)77(127)105-38-30-33-57(105)68(118)92-55(40-46(5)6)67(117)99-81(17,18)73(123)103-80(15,16)72(122)93-52(34-36-58(86)109)63(113)90-51(43-106)41-50-31-28-27-29-32-50/h27-29,31-32,45-48,51-57,61,106-107H,25-26,30,33-44H2,1-24H3,(H2,86,109)(H2,87,110)(H,88,120)(H,89,114)(H,90,113)(H,91,111)(H,92,118)(H,93,122)(H,94,125)(H,95,121)(H,96,126)(H,97,108)(H,98,112)(H,99,117)(H,100,116)(H,101,119)(H,102,115)(H,103,123)(H,104,124) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OKMMIUCBGGJRQG-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 | NPA003781 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443962 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584144 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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