Showing NP-Card for Trichorzin PA VII (NP0023668)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:43:48 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023668 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorzin PA VII | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorzin PA VII belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Trichorzin PA VII 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 VII. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023668 (Trichorzin PA VII)
Mrv1652307042108203D
276278 0 0 0 0 999 V2000
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M END
3D MOL for NP0023668 (Trichorzin PA VII)
RDKit 3D
276278 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0023668 (Trichorzin PA VII)
Mrv1652307042108203D
276278 0 0 0 0 999 V2000
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-23.2180 0.9996 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
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-26.2075 3.6783 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1414 -0.4658 3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5411 0.6223 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0146 -2.0390 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4127 -2.4598 3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8301 -4.5589 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3815 -3.8241 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1197 -4.0458 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5462 0.8468 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4569 0.9390 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8721 1.5982 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3549 0.1393 -4.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7167 -1.2826 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4987 -1.2037 -4.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7340 -2.2950 -3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9328 2.5263 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 4.3808 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 4.7257 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0634 4.3936 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7869 2.4206 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1770 2.5483 -3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 0.3022 -3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9537 0.1253 -3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 -0.0060 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4684 1.7128 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 2.1353 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 -1.0265 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 -2.7357 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7792 -3.4347 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5975 -2.9171 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 -1.9267 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 -3.4624 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 -4.0695 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 -4.2048 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -1.2517 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -0.0503 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 1.2011 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0466 2.0831 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3648 2.6737 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6878 0.6471 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 1.5419 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0549 2.3311 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 3.1475 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 4.2350 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 3.7120 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6843 0.4445 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 2.4918 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 2.6028 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 3.0145 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 1.3196 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3693 -0.0354 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8280 1.7093 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2086 -0.8375 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4981 -1.4164 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 -3.3464 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4004 -3.2834 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0700 -2.1361 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3804 -3.1872 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4985 -1.4406 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5704 1.5154 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9049 3.2393 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1114 4.0037 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5776 3.2523 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3266 2.9079 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9611 1.2951 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2219 3.0821 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3141 1.6636 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1438 0.8324 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7737 0.7542 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4707 0.0871 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3757 4.2157 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7713 5.5419 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0444 4.7529 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3185 5.0897 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0478 2.1883 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6636 3.8083 -3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9019 3.6516 -3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4730 3.3695 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3246 2.5930 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4183 2.0376 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5164 0.8907 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9210 -0.0043 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3978 -0.3044 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4637 1.1094 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4030 -1.4894 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6451 -0.7457 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3514 -2.9071 -3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9978 -3.0738 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5498 -3.6853 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5020 -4.7851 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2253 -3.8459 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1147 -5.0173 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7461 -1.4666 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0797 -0.1702 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1573 1.9530 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5272 1.7868 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2759 2.6371 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3052 -0.1378 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8118 0.5342 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2493 -2.8838 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0379 -4.6871 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6984 -4.7602 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
26.3257 -3.4398 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7843 -1.0547 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6148 -0.1181 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 0.5240 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 1.6678 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8948 2.8529 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 1.5000 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8261 -1.2323 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -0.2110 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 -0.8824 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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5 6 1 0 0 0 0
6 7 2 0 0 0 0
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52 53 1 0 0 0 0
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61 62 1 0 0 0 0
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63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
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66 71 1 0 0 0 0
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73 74 1 0 0 0 0
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79 80 1 0 0 0 0
80 81 1 0 0 0 0
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82 83 1 0 0 0 0
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89 90 1 0 0 0 0
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87 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
101104 1 6 0 0 0
104105 2 0 0 0 0
104106 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
110111 1 0 0 0 0
110112 2 0 0 0 0
107113 1 0 0 0 0
113114 2 0 0 0 0
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115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
116119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
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122123 1 0 0 0 0
123124 2 0 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
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127128 2 0 0 0 0
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129130 1 0 0 0 0
129131 1 0 0 0 0
83 79 1 0 0 0 0
128120 1 0 0 0 0
128123 1 0 0 0 0
1132 1 0 0 0 0
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1134 1 0 0 0 0
2135 1 0 0 0 0
2136 1 0 0 0 0
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10145 1 0 0 0 0
13146 1 6 0 0 0
14147 1 0 0 0 0
14148 1 0 0 0 0
15149 1 0 0 0 0
16150 1 0 0 0 0
20151 1 0 0 0 0
20152 1 0 0 0 0
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21154 1 0 0 0 0
21155 1 0 0 0 0
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22157 1 0 0 0 0
24158 1 0 0 0 0
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28161 1 0 0 0 0
30162 1 0 0 0 0
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32167 1 0 0 0 0
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40176 1 0 0 0 0
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51187 1 0 0 0 0
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55189 1 0 0 0 0
57190 1 0 0 0 0
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58193 1 0 0 0 0
58194 1 0 0 0 0
58195 1 0 0 0 0
61196 1 0 0 0 0
62197 1 0 0 0 0
62198 1 0 0 0 0
65199 1 0 0 0 0
66200 1 1 0 0 0
67201 1 0 0 0 0
67202 1 0 0 0 0
68203 1 6 0 0 0
69204 1 0 0 0 0
69205 1 0 0 0 0
69206 1 0 0 0 0
70207 1 0 0 0 0
70208 1 0 0 0 0
70209 1 0 0 0 0
73210 1 0 0 0 0
75211 1 0 0 0 0
75212 1 0 0 0 0
75213 1 0 0 0 0
76214 1 0 0 0 0
76215 1 0 0 0 0
76216 1 0 0 0 0
80217 1 0 0 0 0
80218 1 0 0 0 0
81219 1 0 0 0 0
81220 1 0 0 0 0
82221 1 0 0 0 0
82222 1 0 0 0 0
83223 1 1 0 0 0
86224 1 0 0 0 0
87225 1 6 0 0 0
88226 1 0 0 0 0
88227 1 0 0 0 0
89228 1 1 0 0 0
90229 1 0 0 0 0
90230 1 0 0 0 0
90231 1 0 0 0 0
91232 1 0 0 0 0
91233 1 0 0 0 0
91234 1 0 0 0 0
94235 1 0 0 0 0
96236 1 0 0 0 0
96237 1 0 0 0 0
96238 1 0 0 0 0
97239 1 0 0 0 0
97240 1 0 0 0 0
97241 1 0 0 0 0
100242 1 0 0 0 0
102243 1 0 0 0 0
102244 1 0 0 0 0
102245 1 0 0 0 0
103246 1 0 0 0 0
103247 1 0 0 0 0
103248 1 0 0 0 0
106249 1 0 0 0 0
107250 1 6 0 0 0
108251 1 0 0 0 0
108252 1 0 0 0 0
109253 1 0 0 0 0
109254 1 0 0 0 0
111255 1 0 0 0 0
111256 1 0 0 0 0
115257 1 0 0 0 0
116258 1 6 0 0 0
117259 1 0 0 0 0
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119263 1 0 0 0 0
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124266 1 0 0 0 0
125267 1 0 0 0 0
126268 1 0 0 0 0
127269 1 0 0 0 0
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130271 1 0 0 0 0
130272 1 0 0 0 0
130273 1 0 0 0 0
131274 1 0 0 0 0
131275 1 0 0 0 0
131276 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023668
> <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])N([H])C2=C([H])C([H])=C([H])C([H])=C12)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])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C88H145N21O22/c1-25-86(22,106-68(119)56(35-37-62(90)114)98-77(128)87(23,26-2)108-79(130)88(24,27-3)105-65(116)49(10)93-67(118)59(45-111)99-74(125)82(14,15)101-50(11)112)78(129)100-64(48(8)9)72(123)104-81(12,13)73(124)92-43-63(115)95-57(39-46(4)5)69(120)103-85(20,21)80(131)109-38-30-33-60(109)71(122)96-58(40-47(6)7)70(121)102-84(18,19)76(127)107-83(16,17)75(126)97-55(34-36-61(89)113)66(117)94-52(44-110)41-51-42-91-54-32-29-28-31-53(51)54/h28-29,31-32,42,46-49,52,55-60,64,91,110-111H,25-27,30,33-41,43-45H2,1-24H3,(H2,89,113)(H2,90,114)(H,92,124)(H,93,118)(H,94,117)(H,95,115)(H,96,122)(H,97,126)(H,98,128)(H,99,125)(H,100,129)(H,101,112)(H,102,121)(H,103,120)(H,104,123)(H,105,116)(H,106,119)(H,107,127)(H,108,130)/t49-,52+,55+,56-,57+,58-,59-,60-,64-,86+,87-,88-/m0/s1
> <INCHI_KEY>
JZVMUICLHZEPCW-UHFFFAOYSA-N
> <FORMULA>
C88H145N21O22
> <MOLECULAR_WEIGHT>
1849.253
> <EXACT_MASS>
1848.087305393
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
276
> <JCHEM_AVERAGE_POLARIZABILITY>
199.47937990978886
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido}-2-methylbutanamido]-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide
> <JCHEM_LOGP>
-3.683659305333324
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.717712953865494
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.345194093851868
> <JCHEM_POLAR_SURFACE_AREA>
657.4399999999998
> <JCHEM_REFRACTIVITY>
477.42030000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido}-2-methylbutanamido]-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023668 (Trichorzin PA VII)
RDKit 3D
276278 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0023668 (Trichorzin PA VII)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 -14.902 -4.942 1.749 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.480 -4.220 0.612 0.00 0.00 C+0 HETATM 3 C UNK 0 -15.350 -2.697 0.747 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.027 -2.201 1.947 0.00 0.00 C+0 HETATM 5 N UNK 0 -16.007 -2.124 -0.462 0.00 0.00 N+0 HETATM 6 C UNK 0 -16.044 -0.707 -0.559 0.00 0.00 C+0 HETATM 7 O UNK 0 -15.499 -0.017 0.366 0.00 0.00 O+0 HETATM 8 C UNK 0 -16.677 0.060 -1.628 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.808 0.730 -2.611 0.00 0.00 C+0 HETATM 10 N UNK 0 -17.410 1.172 -0.937 0.00 0.00 N+0 HETATM 11 C UNK 0 -18.718 0.892 -0.543 0.00 0.00 C+0 HETATM 12 O UNK 0 -19.215 -0.247 -0.824 0.00 0.00 O+0 HETATM 13 C UNK 0 -19.644 1.835 0.219 0.00 0.00 C+0 HETATM 14 C UNK 0 -18.901 2.234 1.525 0.00 0.00 C+0 HETATM 15 O UNK 0 -17.761 3.000 1.214 0.00 0.00 O+0 HETATM 16 N UNK 0 -20.782 1.056 0.574 0.00 0.00 N+0 HETATM 17 C UNK 0 -21.999 0.991 0.131 0.00 0.00 C+0 HETATM 18 O UNK 0 -22.172 1.958 -0.929 0.00 0.00 O+0 HETATM 19 C UNK 0 -23.281 0.324 0.278 0.00 0.00 C+0 HETATM 20 C UNK 0 -23.726 0.267 1.745 0.00 0.00 C+0 HETATM 21 C UNK 0 -23.163 -1.118 -0.172 0.00 0.00 C+0 HETATM 22 N UNK 0 -24.257 1.011 -0.542 0.00 0.00 N+0 HETATM 23 C UNK 0 -24.789 2.212 -0.507 0.00 0.00 C+0 HETATM 24 C UNK 0 -25.378 3.494 -0.498 0.00 0.00 C+0 HETATM 25 O UNK 0 -23.935 2.627 0.856 0.00 0.00 O+0 HETATM 26 C UNK 0 -13.873 -2.416 0.634 0.00 0.00 C+0 HETATM 27 O UNK 0 -13.374 -2.836 -0.426 0.00 0.00 O+0 HETATM 28 N UNK 0 -13.193 -1.736 1.617 0.00 0.00 N+0 HETATM 29 C UNK 0 -11.832 -1.324 1.731 0.00 0.00 C+0 HETATM 30 C UNK 0 -11.780 -0.130 2.644 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.057 -2.398 2.565 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.101 -3.762 1.948 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.129 -1.196 0.477 0.00 0.00 C+0 HETATM 34 O UNK 0 -11.085 -2.179 -0.325 0.00 0.00 O+0 HETATM 35 N UNK 0 -10.478 0.024 0.066 0.00 0.00 N+0 HETATM 36 C UNK 0 -9.813 0.257 -1.088 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.318 0.594 -2.410 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.206 -0.280 -3.195 0.00 0.00 C+0 HETATM 39 C UNK 0 -12.540 -0.578 -2.681 0.00 0.00 C+0 HETATM 40 N UNK 0 -13.333 -1.451 -3.494 0.00 0.00 N+0 HETATM 41 O UNK 0 -12.940 -0.109 -1.633 0.00 0.00 O+0 HETATM 42 C UNK 0 -8.424 0.845 -0.919 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.625 0.280 -0.216 0.00 0.00 O+0 HETATM 44 N UNK 0 -8.189 2.041 -1.629 0.00 0.00 N+0 HETATM 45 C UNK 0 -6.821 2.619 -1.673 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.960 4.070 -1.951 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.143 2.043 -2.895 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.056 0.571 -2.977 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.132 2.330 -0.382 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.726 2.576 0.689 0.00 0.00 O+0 HETATM 51 N UNK 0 -4.864 1.788 -0.429 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.868 1.322 0.500 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.316 0.123 -0.163 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.357 0.143 -1.494 0.00 0.00 O+0 HETATM 55 N UNK 0 -2.824 -0.981 0.402 0.00 0.00 N+0 HETATM 56 C UNK 0 -2.360 -2.247 -0.222 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.506 -3.249 -0.252 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.044 -2.002 -1.690 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.199 -2.689 0.557 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.222 -2.525 1.783 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.060 -3.276 -0.063 0.00 0.00 N+0 HETATM 62 C UNK 0 1.080 -3.532 0.874 0.00 0.00 C+0 HETATM 63 C UNK 0 1.491 -2.268 1.430 0.00 0.00 C+0 HETATM 64 O UNK 0 2.167 -1.814 2.263 0.00 0.00 O+0 HETATM 65 N UNK 0 0.823 -0.973 0.638 0.00 0.00 N+0 HETATM 66 C UNK 0 1.285 0.143 1.343 0.00 0.00 C+0 HETATM 67 C UNK 0 0.549 1.416 1.330 0.00 0.00 C+0 HETATM 68 C UNK 0 0.388 2.197 0.083 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.294 1.632 -1.096 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.458 3.446 0.488 0.00 0.00 C+0 HETATM 71 C UNK 0 2.650 0.496 0.579 0.00 0.00 C+0 HETATM 72 O UNK 0 2.534 0.636 -0.616 0.00 0.00 O+0 HETATM 73 N UNK 0 3.739 0.592 1.395 0.00 0.00 N+0 HETATM 74 C UNK 0 5.098 0.913 0.914 0.00 0.00 C+0 HETATM 75 C UNK 0 4.923 2.371 0.372 0.00 0.00 C+0 HETATM 76 C UNK 0 6.022 0.968 2.066 0.00 0.00 C+0 HETATM 77 C UNK 0 5.427 0.147 -0.258 0.00 0.00 C+0 HETATM 78 O UNK 0 4.532 0.133 -1.253 0.00 0.00 O+0 HETATM 79 N UNK 0 6.514 -0.665 -0.657 0.00 0.00 N+0 HETATM 80 C UNK 0 6.519 -1.329 -2.013 0.00 0.00 C+0 HETATM 81 C UNK 0 7.029 -2.718 -1.669 0.00 0.00 C+0 HETATM 82 C UNK 0 8.143 -2.370 -0.739 0.00 0.00 C+0 HETATM 83 C UNK 0 7.722 -1.078 -0.060 0.00 0.00 C+0 HETATM 84 C UNK 0 8.826 -0.094 0.007 0.00 0.00 C+0 HETATM 85 O UNK 0 10.007 -0.556 0.107 0.00 0.00 O+0 HETATM 86 N UNK 0 8.618 1.277 -0.019 0.00 0.00 N+0 HETATM 87 C UNK 0 9.431 2.421 0.054 0.00 0.00 C+0 HETATM 88 C UNK 0 9.624 2.968 1.434 0.00 0.00 C+0 HETATM 89 C UNK 0 10.300 2.237 2.482 0.00 0.00 C+0 HETATM 90 C UNK 0 11.806 2.057 2.176 0.00 0.00 C+0 HETATM 91 C UNK 0 9.845 0.917 2.962 0.00 0.00 C+0 HETATM 92 C UNK 0 10.729 2.327 -0.731 0.00 0.00 C+0 HETATM 93 O UNK 0 10.912 1.288 -1.358 0.00 0.00 O+0 HETATM 94 N UNK 0 11.658 3.353 -0.735 0.00 0.00 N+0 HETATM 95 C UNK 0 12.949 3.442 -1.352 0.00 0.00 C+0 HETATM 96 C UNK 0 13.586 4.755 -1.056 0.00 0.00 C+0 HETATM 97 C UNK 0 12.853 3.230 -2.862 0.00 0.00 C+0 HETATM 98 C UNK 0 13.765 2.332 -0.771 0.00 0.00 C+0 HETATM 99 O UNK 0 13.300 1.140 -0.873 0.00 0.00 O+0 HETATM 100 N UNK 0 14.972 2.460 -0.111 0.00 0.00 N+0 HETATM 101 C UNK 0 15.641 1.266 0.438 0.00 0.00 C+0 HETATM 102 C UNK 0 16.837 1.741 1.335 0.00 0.00 C+0 HETATM 103 C UNK 0 14.763 0.521 1.337 0.00 0.00 C+0 HETATM 104 C UNK 0 16.208 0.525 -0.689 0.00 0.00 C+0 HETATM 105 O UNK 0 16.432 1.193 -1.782 0.00 0.00 O+0 HETATM 106 N UNK 0 16.552 -0.834 -0.726 0.00 0.00 N+0 HETATM 107 C UNK 0 17.186 -1.358 -1.962 0.00 0.00 C+0 HETATM 108 C UNK 0 17.095 -2.729 -2.280 0.00 0.00 C+0 HETATM 109 C UNK 0 17.789 -3.803 -1.435 0.00 0.00 C+0 HETATM 110 C UNK 0 19.264 -3.693 -1.642 0.00 0.00 C+0 HETATM 111 N UNK 0 20.228 -4.245 -0.845 0.00 0.00 N+0 HETATM 112 O UNK 0 19.640 -3.003 -2.695 0.00 0.00 O+0 HETATM 113 C UNK 0 18.519 -0.633 -1.917 0.00 0.00 C+0 HETATM 114 O UNK 0 19.039 0.038 -2.717 0.00 0.00 O+0 HETATM 115 N UNK 0 19.176 -0.820 -0.584 0.00 0.00 N+0 HETATM 116 C UNK 0 20.354 -0.052 -0.300 0.00 0.00 C+0 HETATM 117 C UNK 0 20.130 1.494 -0.336 0.00 0.00 C+0 HETATM 118 O UNK 0 19.671 1.978 -1.522 0.00 0.00 O+0 HETATM 119 C UNK 0 21.040 -0.287 0.976 0.00 0.00 C+0 HETATM 120 C UNK 0 21.661 -1.585 1.190 0.00 0.00 C+0 HETATM 121 C UNK 0 21.207 -2.728 1.767 0.00 0.00 C+0 HETATM 122 N UNK 0 22.156 -3.717 1.666 0.00 0.00 N+0 HETATM 123 C UNK 0 23.216 -3.232 1.037 0.00 0.00 C+0 HETATM 124 C UNK 0 24.450 -3.735 0.624 0.00 0.00 C+0 HETATM 125 C UNK 0 25.342 -2.987 -0.056 0.00 0.00 C+0 HETATM 126 C UNK 0 25.090 -1.671 -0.374 0.00 0.00 C+0 HETATM 127 C UNK 0 23.843 -1.127 0.034 0.00 0.00 C+0 HETATM 128 C UNK 0 22.972 -1.927 0.715 0.00 0.00 C+0 HETATM 129 C UNK 0 -4.370 0.825 1.847 0.00 0.00 C+0 HETATM 130 C UNK 0 -5.060 1.797 2.722 0.00 0.00 C+0 HETATM 131 C UNK 0 -5.137 -0.467 1.705 0.00 0.00 C+0 HETATM 132 H UNK 0 -14.135 -5.679 1.394 0.00 0.00 H+0 HETATM 133 H UNK 0 -15.717 -5.608 2.181 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.509 -4.295 2.518 0.00 0.00 H+0 HETATM 135 H UNK 0 -14.962 -4.535 -0.337 0.00 0.00 H+0 HETATM 136 H UNK 0 -16.540 -4.468 0.494 0.00 0.00 H+0 HETATM 137 H UNK 0 -17.136 -2.159 1.712 0.00 0.00 H+0 HETATM 138 H UNK 0 -15.957 -2.915 2.821 0.00 0.00 H+0 HETATM 139 H UNK 0 -15.691 -1.244 2.294 0.00 0.00 H+0 HETATM 140 H UNK 0 -16.362 -2.780 -1.161 0.00 0.00 H+0 HETATM 141 H UNK 0 -17.448 -0.563 -2.099 0.00 0.00 H+0 HETATM 142 H UNK 0 -15.390 0.098 -3.389 0.00 0.00 H+0 HETATM 143 H UNK 0 -16.444 1.494 -3.176 0.00 0.00 H+0 HETATM 144 H UNK 0 -15.034 1.383 -2.134 0.00 0.00 H+0 HETATM 145 H UNK 0 -16.948 2.061 -0.783 0.00 0.00 H+0 HETATM 146 H UNK 0 -19.897 2.704 -0.361 0.00 0.00 H+0 HETATM 147 H UNK 0 -18.501 1.290 2.003 0.00 0.00 H+0 HETATM 148 H UNK 0 -19.587 2.817 2.108 0.00 0.00 H+0 HETATM 149 H UNK 0 -16.916 2.523 1.482 0.00 0.00 H+0 HETATM 150 H UNK 0 -20.525 0.316 1.441 0.00 0.00 H+0 HETATM 151 H UNK 0 -23.218 1.000 2.357 0.00 0.00 H+0 HETATM 152 H UNK 0 -23.528 -0.768 2.149 0.00 0.00 H+0 HETATM 153 H UNK 0 -24.820 0.473 1.780 0.00 0.00 H+0 HETATM 154 H UNK 0 -22.116 -1.268 -0.562 0.00 0.00 H+0 HETATM 155 H UNK 0 -23.372 -1.793 0.669 0.00 0.00 H+0 HETATM 156 H UNK 0 -23.933 -1.296 -0.977 0.00 0.00 H+0 HETATM 157 H UNK 0 -24.619 0.339 -1.396 0.00 0.00 H+0 HETATM 158 H UNK 0 -24.659 4.380 -0.502 0.00 0.00 H+0 HETATM 159 H UNK 0 -25.912 3.674 -1.515 0.00 0.00 H+0 HETATM 160 H UNK 0 -26.207 3.678 0.260 0.00 0.00 H+0 HETATM 161 H UNK 0 -13.790 -1.447 2.492 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.782 0.279 2.745 0.00 0.00 H+0 HETATM 163 H UNK 0 -12.141 -0.466 3.629 0.00 0.00 H+0 HETATM 164 H UNK 0 -12.541 0.622 2.309 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.015 -2.039 2.568 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.413 -2.460 3.588 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.830 -4.559 2.691 0.00 0.00 H+0 HETATM 168 H UNK 0 -10.382 -3.824 1.121 0.00 0.00 H+0 HETATM 169 H UNK 0 -12.120 -4.046 1.579 0.00 0.00 H+0 HETATM 170 H UNK 0 -10.546 0.847 0.786 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.448 -0.923 -1.369 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.457 0.939 -3.107 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.872 1.598 -2.305 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.355 0.139 -4.247 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.717 -1.283 -3.408 0.00 0.00 H+0 HETATM 176 H UNK 0 -13.499 -1.204 -4.508 0.00 0.00 H+0 HETATM 177 H UNK 0 -13.734 -2.295 -3.081 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.933 2.526 -2.146 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.595 4.381 -2.934 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.482 4.726 -1.149 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.063 4.394 -1.921 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.787 2.421 -3.759 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.177 2.548 -3.022 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.199 0.302 -3.686 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.954 0.125 -3.518 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.884 -0.006 -2.076 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.468 1.713 -1.461 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.179 2.135 0.735 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.726 -1.026 1.486 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.408 -2.736 -0.675 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.268 -4.198 -0.703 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.779 -3.435 0.840 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.475 -1.121 -1.922 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.597 -2.917 -2.163 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.022 -1.927 -2.264 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.014 -3.462 -1.045 0.00 0.00 H+0 HETATM 197 H UNK 0 1.862 -4.069 0.326 0.00 0.00 H+0 HETATM 198 H UNK 0 0.667 -4.205 1.649 0.00 0.00 H+0 HETATM 199 H UNK 0 0.316 -1.252 -0.094 0.00 0.00 H+0 HETATM 200 H UNK 0 1.648 -0.050 2.329 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.463 1.201 1.821 0.00 0.00 H+0 HETATM 202 H UNK 0 1.047 2.083 2.072 0.00 0.00 H+0 HETATM 203 H UNK 0 1.365 2.674 -0.216 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.688 0.647 -0.964 0.00 0.00 H+0 HETATM 205 H UNK 0 0.451 1.542 -1.936 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.055 2.331 -1.553 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.169 3.147 1.333 0.00 0.00 H+0 HETATM 208 H UNK 0 0.160 4.235 0.909 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.105 3.712 -0.363 0.00 0.00 H+0 HETATM 210 H UNK 0 3.684 0.445 2.441 0.00 0.00 H+0 HETATM 211 H UNK 0 3.857 2.492 0.044 0.00 0.00 H+0 HETATM 212 H UNK 0 5.625 2.603 -0.407 0.00 0.00 H+0 HETATM 213 H UNK 0 5.061 3.014 1.236 0.00 0.00 H+0 HETATM 214 H UNK 0 5.401 1.320 2.970 0.00 0.00 H+0 HETATM 215 H UNK 0 6.369 -0.035 2.443 0.00 0.00 H+0 HETATM 216 H UNK 0 6.828 1.709 2.001 0.00 0.00 H+0 HETATM 217 H UNK 0 7.209 -0.838 -2.677 0.00 0.00 H+0 HETATM 218 H UNK 0 5.498 -1.416 -2.353 0.00 0.00 H+0 HETATM 219 H UNK 0 6.290 -3.346 -1.125 0.00 0.00 H+0 HETATM 220 H UNK 0 7.400 -3.283 -2.544 0.00 0.00 H+0 HETATM 221 H UNK 0 9.070 -2.136 -1.303 0.00 0.00 H+0 HETATM 222 H UNK 0 8.380 -3.187 -0.022 0.00 0.00 H+0 HETATM 223 H UNK 0 7.498 -1.441 1.024 0.00 0.00 H+0 HETATM 224 H UNK 0 7.570 1.515 -0.195 0.00 0.00 H+0 HETATM 225 H UNK 0 8.905 3.239 -0.547 0.00 0.00 H+0 HETATM 226 H UNK 0 10.111 4.004 1.336 0.00 0.00 H+0 HETATM 227 H UNK 0 8.578 3.252 1.782 0.00 0.00 H+0 HETATM 228 H UNK 0 10.327 2.908 3.386 0.00 0.00 H+0 HETATM 229 H UNK 0 11.961 1.295 1.407 0.00 0.00 H+0 HETATM 230 H UNK 0 12.222 3.082 1.915 0.00 0.00 H+0 HETATM 231 H UNK 0 12.314 1.664 3.087 0.00 0.00 H+0 HETATM 232 H UNK 0 10.144 0.832 4.069 0.00 0.00 H+0 HETATM 233 H UNK 0 8.774 0.754 2.928 0.00 0.00 H+0 HETATM 234 H UNK 0 10.471 0.087 2.533 0.00 0.00 H+0 HETATM 235 H UNK 0 11.376 4.216 -0.177 0.00 0.00 H+0 HETATM 236 H UNK 0 12.771 5.542 -0.951 0.00 0.00 H+0 HETATM 237 H UNK 0 14.044 4.753 -0.013 0.00 0.00 H+0 HETATM 238 H UNK 0 14.319 5.090 -1.773 0.00 0.00 H+0 HETATM 239 H UNK 0 13.048 2.188 -3.114 0.00 0.00 H+0 HETATM 240 H UNK 0 13.664 3.808 -3.321 0.00 0.00 H+0 HETATM 241 H UNK 0 11.902 3.652 -3.244 0.00 0.00 H+0 HETATM 242 H UNK 0 15.473 3.369 0.031 0.00 0.00 H+0 HETATM 243 H UNK 0 17.325 2.593 0.883 0.00 0.00 H+0 HETATM 244 H UNK 0 16.418 2.038 2.304 0.00 0.00 H+0 HETATM 245 H UNK 0 17.516 0.891 1.503 0.00 0.00 H+0 HETATM 246 H UNK 0 13.921 -0.004 0.866 0.00 0.00 H+0 HETATM 247 H UNK 0 15.398 -0.304 1.799 0.00 0.00 H+0 HETATM 248 H UNK 0 14.464 1.109 2.250 0.00 0.00 H+0 HETATM 249 H UNK 0 16.403 -1.489 0.031 0.00 0.00 H+0 HETATM 250 H UNK 0 16.645 -0.746 -2.766 0.00 0.00 H+0 HETATM 251 H UNK 0 17.351 -2.907 -3.372 0.00 0.00 H+0 HETATM 252 H UNK 0 15.998 -3.074 -2.260 0.00 0.00 H+0 HETATM 253 H UNK 0 17.550 -3.685 -0.379 0.00 0.00 H+0 HETATM 254 H UNK 0 17.502 -4.785 -1.834 0.00 0.00 H+0 HETATM 255 H UNK 0 21.225 -3.846 -0.901 0.00 0.00 H+0 HETATM 256 H UNK 0 20.115 -5.017 -0.172 0.00 0.00 H+0 HETATM 257 H UNK 0 18.746 -1.467 0.073 0.00 0.00 H+0 HETATM 258 H UNK 0 21.080 -0.170 -1.173 0.00 0.00 H+0 HETATM 259 H UNK 0 21.157 1.953 -0.172 0.00 0.00 H+0 HETATM 260 H UNK 0 19.527 1.787 0.526 0.00 0.00 H+0 HETATM 261 H UNK 0 20.276 2.637 -1.976 0.00 0.00 H+0 HETATM 262 H UNK 0 20.305 -0.138 1.829 0.00 0.00 H+0 HETATM 263 H UNK 0 21.812 0.534 1.127 0.00 0.00 H+0 HETATM 264 H UNK 0 20.249 -2.884 2.238 0.00 0.00 H+0 HETATM 265 H UNK 0 22.038 -4.687 2.043 0.00 0.00 H+0 HETATM 266 H UNK 0 24.698 -4.760 0.852 0.00 0.00 H+0 HETATM 267 H UNK 0 26.326 -3.440 -0.378 0.00 0.00 H+0 HETATM 268 H UNK 0 25.784 -1.055 -0.893 0.00 0.00 H+0 HETATM 269 H UNK 0 23.615 -0.118 -0.184 0.00 0.00 H+0 HETATM 270 H UNK 0 -3.416 0.524 2.386 0.00 0.00 H+0 HETATM 271 H UNK 0 -4.598 1.668 3.784 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.895 2.853 2.525 0.00 0.00 H+0 HETATM 273 H UNK 0 -6.125 1.500 2.952 0.00 0.00 H+0 HETATM 274 H UNK 0 -4.826 -1.232 2.444 0.00 0.00 H+0 HETATM 275 H UNK 0 -6.202 -0.211 2.030 0.00 0.00 H+0 HETATM 276 H UNK 0 -5.150 -0.882 0.691 0.00 0.00 H+0 CONECT 1 2 132 133 134 CONECT 2 1 3 135 136 CONECT 3 2 4 5 26 CONECT 4 3 137 138 139 CONECT 5 3 6 140 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 141 CONECT 9 8 142 143 144 CONECT 10 8 11 145 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 16 146 CONECT 14 13 15 147 148 CONECT 15 14 149 CONECT 16 13 17 150 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 151 152 153 CONECT 21 19 154 155 156 CONECT 22 19 23 157 CONECT 23 22 24 25 CONECT 24 23 158 159 160 CONECT 25 23 CONECT 26 3 27 28 CONECT 27 26 CONECT 28 26 29 161 CONECT 29 28 30 31 33 CONECT 30 29 162 163 164 CONECT 31 29 32 165 166 CONECT 32 31 167 168 169 CONECT 33 29 34 35 CONECT 34 33 CONECT 35 33 36 170 CONECT 36 35 37 42 171 CONECT 37 36 38 172 173 CONECT 38 37 39 174 175 CONECT 39 38 40 41 CONECT 40 39 176 177 CONECT 41 39 CONECT 42 36 43 44 CONECT 43 42 CONECT 44 42 45 178 CONECT 45 44 46 47 49 CONECT 46 45 179 180 181 CONECT 47 45 48 182 183 CONECT 48 47 184 185 186 CONECT 49 45 50 51 CONECT 50 49 CONECT 51 49 52 187 CONECT 52 51 53 129 188 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 189 CONECT 56 55 57 58 59 CONECT 57 56 190 191 192 CONECT 58 56 193 194 195 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 196 CONECT 62 61 63 197 198 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 199 CONECT 66 65 67 71 200 CONECT 67 66 68 201 202 CONECT 68 67 69 70 203 CONECT 69 68 204 205 206 CONECT 70 68 207 208 209 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 74 210 CONECT 74 73 75 76 77 CONECT 75 74 211 212 213 CONECT 76 74 214 215 216 CONECT 77 74 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 217 218 CONECT 81 80 82 219 220 CONECT 82 81 83 221 222 CONECT 83 82 84 79 223 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 224 CONECT 87 86 88 92 225 CONECT 88 87 89 226 227 CONECT 89 88 90 91 228 CONECT 90 89 229 230 231 CONECT 91 89 232 233 234 CONECT 92 87 93 94 CONECT 93 92 CONECT 94 92 95 235 CONECT 95 94 96 97 98 CONECT 96 95 236 237 238 CONECT 97 95 239 240 241 CONECT 98 95 99 100 CONECT 99 98 CONECT 100 98 101 242 CONECT 101 100 102 103 104 CONECT 102 101 243 244 245 CONECT 103 101 246 247 248 CONECT 104 101 105 106 CONECT 105 104 CONECT 106 104 107 249 CONECT 107 106 108 113 250 CONECT 108 107 109 251 252 CONECT 109 108 110 253 254 CONECT 110 109 111 112 CONECT 111 110 255 256 CONECT 112 110 CONECT 113 107 114 115 CONECT 114 113 CONECT 115 113 116 257 CONECT 116 115 117 119 258 CONECT 117 116 118 259 260 CONECT 118 117 261 CONECT 119 116 120 262 263 CONECT 120 119 121 128 CONECT 121 120 122 264 CONECT 122 121 123 265 CONECT 123 122 124 128 CONECT 124 123 125 266 CONECT 125 124 126 267 CONECT 126 125 127 268 CONECT 127 126 128 269 CONECT 128 127 120 123 CONECT 129 52 130 131 270 CONECT 130 129 271 272 273 CONECT 131 129 274 275 276 CONECT 132 1 CONECT 133 1 CONECT 134 1 CONECT 135 2 CONECT 136 2 CONECT 137 4 CONECT 138 4 CONECT 139 4 CONECT 140 5 CONECT 141 8 CONECT 142 9 CONECT 143 9 CONECT 144 9 CONECT 145 10 CONECT 146 13 CONECT 147 14 CONECT 148 14 CONECT 149 15 CONECT 150 16 CONECT 151 20 CONECT 152 20 CONECT 153 20 CONECT 154 21 CONECT 155 21 CONECT 156 21 CONECT 157 22 CONECT 158 24 CONECT 159 24 CONECT 160 24 CONECT 161 28 CONECT 162 30 CONECT 163 30 CONECT 164 30 CONECT 165 31 CONECT 166 31 CONECT 167 32 CONECT 168 32 CONECT 169 32 CONECT 170 35 CONECT 171 36 CONECT 172 37 CONECT 173 37 CONECT 174 38 CONECT 175 38 CONECT 176 40 CONECT 177 40 CONECT 178 44 CONECT 179 46 CONECT 180 46 CONECT 181 46 CONECT 182 47 CONECT 183 47 CONECT 184 48 CONECT 185 48 CONECT 186 48 CONECT 187 51 CONECT 188 52 CONECT 189 55 CONECT 190 57 CONECT 191 57 CONECT 192 57 CONECT 193 58 CONECT 194 58 CONECT 195 58 CONECT 196 61 CONECT 197 62 CONECT 198 62 CONECT 199 65 CONECT 200 66 CONECT 201 67 CONECT 202 67 CONECT 203 68 CONECT 204 69 CONECT 205 69 CONECT 206 69 CONECT 207 70 CONECT 208 70 CONECT 209 70 CONECT 210 73 CONECT 211 75 CONECT 212 75 CONECT 213 75 CONECT 214 76 CONECT 215 76 CONECT 216 76 CONECT 217 80 CONECT 218 80 CONECT 219 81 CONECT 220 81 CONECT 221 82 CONECT 222 82 CONECT 223 83 CONECT 224 86 CONECT 225 87 CONECT 226 88 CONECT 227 88 CONECT 228 89 CONECT 229 90 CONECT 230 90 CONECT 231 90 CONECT 232 91 CONECT 233 91 CONECT 234 91 CONECT 235 94 CONECT 236 96 CONECT 237 96 CONECT 238 96 CONECT 239 97 CONECT 240 97 CONECT 241 97 CONECT 242 100 CONECT 243 102 CONECT 244 102 CONECT 245 102 CONECT 246 103 CONECT 247 103 CONECT 248 103 CONECT 249 106 CONECT 250 107 CONECT 251 108 CONECT 252 108 CONECT 253 109 CONECT 254 109 CONECT 255 111 CONECT 256 111 CONECT 257 115 CONECT 258 116 CONECT 259 117 CONECT 260 117 CONECT 261 118 CONECT 262 119 CONECT 263 119 CONECT 264 121 CONECT 265 122 CONECT 266 124 CONECT 267 125 CONECT 268 126 CONECT 269 127 CONECT 270 129 CONECT 271 130 CONECT 272 130 CONECT 273 130 CONECT 274 131 CONECT 275 131 CONECT 276 131 MASTER 0 0 0 0 0 0 0 0 276 0 556 0 END SMILES for NP0023668 (Trichorzin PA VII)[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])N([H])C2=C([H])C([H])=C([H])C([H])=C12)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])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023668 (Trichorzin PA VII)InChI=1S/C88H145N21O22/c1-25-86(22,106-68(119)56(35-37-62(90)114)98-77(128)87(23,26-2)108-79(130)88(24,27-3)105-65(116)49(10)93-67(118)59(45-111)99-74(125)82(14,15)101-50(11)112)78(129)100-64(48(8)9)72(123)104-81(12,13)73(124)92-43-63(115)95-57(39-46(4)5)69(120)103-85(20,21)80(131)109-38-30-33-60(109)71(122)96-58(40-47(6)7)70(121)102-84(18,19)76(127)107-83(16,17)75(126)97-55(34-36-61(89)113)66(117)94-52(44-110)41-51-42-91-54-32-29-28-31-53(51)54/h28-29,31-32,42,46-49,52,55-60,64,91,110-111H,25-27,30,33-41,43-45H2,1-24H3,(H2,89,113)(H2,90,114)(H,92,124)(H,93,118)(H,94,117)(H,95,115)(H,96,122)(H,97,126)(H,98,128)(H,99,125)(H,100,129)(H,101,112)(H,102,121)(H,103,120)(H,104,123)(H,105,116)(H,106,119)(H,107,127)(H,108,130)/t49-,52+,55+,56-,57+,58-,59-,60-,64-,86+,87-,88-/m0/s1 3D Structure for NP0023668 (Trichorzin PA VII) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C88H145N21O22 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1849.2530 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1848.08731 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido}-2-methylbutanamido]-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido]-2-methylbutanamido]butanamido}-2-methylbutanamido]-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)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=CNC2=C1C=CC=C2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H145N21O22/c1-25-86(22,106-68(119)56(35-37-62(90)114)98-77(128)87(23,26-2)108-79(130)88(24,27-3)105-65(116)49(10)93-67(118)59(45-111)99-74(125)82(14,15)101-50(11)112)78(129)100-64(48(8)9)72(123)104-81(12,13)73(124)92-43-63(115)95-57(39-46(4)5)69(120)103-85(20,21)80(131)109-38-30-33-60(109)71(122)96-58(40-47(6)7)70(121)102-84(18,19)76(127)107-83(16,17)75(126)97-55(34-36-61(89)113)66(117)94-52(44-110)41-51-42-91-54-32-29-28-31-53(51)54/h28-29,31-32,42,46-49,52,55-60,64,91,110-111H,25-27,30,33-41,43-45H2,1-24H3,(H2,89,113)(H2,90,114)(H,92,124)(H,93,118)(H,94,117)(H,95,115)(H,96,122)(H,97,126)(H,98,128)(H,99,125)(H,100,129)(H,101,112)(H,102,121)(H,103,120)(H,104,123)(H,105,116)(H,106,119)(H,107,127)(H,108,130) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZVMUICLHZEPCW-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004604 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443989 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584376 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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