Showing NP-Card for Orfamide A (NP0006856)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:46:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006856 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Orfamide A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Orfamide A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Orfamide A is found in Pseudomonas and Pseudomonas fluorescens. Orfamide A was first documented in 2007 (PMID: 17254952). Based on a literature review very few articles have been published on Orfamide A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006856 (Orfamide A)
Mrv1652307012119073D
205205 0 0 0 0 999 V2000
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82193 1 0 0 0 0
83194 1 1 0 0 0
84195 1 1 0 0 0
85196 1 0 0 0 0
85197 1 0 0 0 0
85198 1 0 0 0 0
86199 1 0 0 0 0
86200 1 0 0 0 0
86201 1 0 0 0 0
90202 1 6 0 0 0
91203 1 0 0 0 0
91204 1 0 0 0 0
91205 1 0 0 0 0
M END
3D MOL for NP0006856 (Orfamide A)
RDKit 3D
205205 0 0 0 0 0 0 0 0999 V2000
19.3764 2.7166 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9139 2.1888 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9848 0.9280 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7030 0.2763 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7847 -0.2450 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1553 0.6482 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3791 1.7741 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1905 1.3838 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1215 0.7047 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9262 0.3189 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0828 -0.6988 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4771 -2.0621 0.6131 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.0873 -2.7775 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2369 -2.9021 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5522 -2.9746 0.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5695 -2.5560 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3412 -2.7283 2.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9664 -4.2205 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7523 -2.3038 4.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -2.3970 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 -2.7234 -1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -1.5367 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 -1.0087 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1577 0.4353 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1179 1.2543 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 2.6022 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 3.5080 -1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8708 2.9852 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 -0.7923 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 -1.1054 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 -0.2628 -1.6778 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0912 0.9138 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0642 5.6807 0.9008 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9412 4.7121 2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7692 7.0610 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3230 0.8380 -2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4922 0.6218 -1.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8349 -0.7764 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4448 1.5112 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1420 -2.1376 -2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2729 3.7555 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8197 2.6843 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8875 2.0607 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5404 2.0373 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3177 2.9253 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5351 1.0829 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6271 0.1924 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9689 -0.5850 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1557 1.0014 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3808 -1.0082 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0452 -0.9204 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3842 -0.0062 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8430 0.9985 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0059 2.5017 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9761 2.3798 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7688 2.3430 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5846 0.7370 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7644 1.4667 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4553 -0.1448 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1249 0.0347 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5416 1.2593 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8615 -0.4279 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -0.7955 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 -2.7593 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2374 -2.8095 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6878 -3.6152 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2195 -2.0013 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8962 -2.6744 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3973 -4.1085 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1120 -1.5968 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3033 -3.3137 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 -2.2060 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8809 -4.8253 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 -4.3416 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -4.5192 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 -1.2394 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 -2.9077 4.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8651 -2.3532 4.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -1.1905 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 -1.5136 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 0.8832 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 0.3820 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 0.7277 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 1.2503 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3164 2.5065 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -0.0300 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2351 3.2092 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1411 3.1537 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8884 -0.9274 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7319 -1.7249 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
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19 20 1 0
20 21 1 0
20 22 1 0
18 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
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27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
26 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
39 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
47 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 2 0
58 60 1 0
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62 63 1 0
63 64 1 0
63 65 1 0
61 66 1 0
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66 68 1 0
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71 72 1 0
71 73 1 0
69 74 1 0
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80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
83 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
90 35 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
2 96 1 0
3 97 1 0
3 98 1 0
4 99 1 0
4100 1 0
5101 1 0
5102 1 0
6103 1 0
6104 1 0
7105 1 0
7106 1 0
8107 1 0
8108 1 0
9109 1 0
9110 1 0
10111 1 0
10112 1 0
11113 1 0
11114 1 0
12115 1 1
13116 1 0
14117 1 0
14118 1 0
17119 1 0
18120 1 1
19121 1 0
19122 1 0
20123 1 6
21124 1 0
21125 1 0
21126 1 0
22127 1 0
22128 1 0
22129 1 0
25130 1 0
26131 1 6
27132 1 0
27133 1 0
28134 1 0
28135 1 0
31136 1 0
34137 1 0
35138 1 1
38139 1 0
39140 1 1
40141 1 6
41142 1 0
41143 1 0
41144 1 0
42145 1 0
42146 1 0
43147 1 0
43148 1 0
43149 1 0
46150 1 0
47151 1 1
48152 1 0
48153 1 0
49154 1 6
50155 1 0
50156 1 0
50157 1 0
51158 1 0
51159 1 0
51160 1 0
54161 1 0
55162 1 1
56163 1 0
56164 1 0
57165 1 0
60166 1 0
61167 1 1
62168 1 0
62169 1 0
63170 1 6
64171 1 0
64172 1 0
64173 1 0
65174 1 0
65175 1 0
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68177 1 0
69178 1 1
70179 1 0
70180 1 0
71181 1 6
72182 1 0
72183 1 0
72184 1 0
73185 1 0
73186 1 0
73187 1 0
76188 1 0
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78190 1 0
78191 1 0
79192 1 0
82193 1 0
83194 1 1
84195 1 1
85196 1 0
85197 1 0
85198 1 0
86199 1 0
86200 1 0
86201 1 0
90202 1 6
91203 1 0
91204 1 0
91205 1 0
M END
3D SDF for NP0006856 (Orfamide A)
Mrv1652307012119073D
205205 0 0 0 0 999 V2000
19.3764 2.7166 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9139 2.1888 -0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9848 0.9280 0.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7030 0.2763 0.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7847 -0.2450 -0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1553 0.6482 -1.3218 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3791 1.7741 -0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1905 1.3838 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1215 0.7047 -0.6982 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9262 0.3189 0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0828 -0.6988 1.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4771 -2.0621 0.6131 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6557 -2.0919 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3793 -2.5980 -0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0873 -2.7775 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2369 -2.9021 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8924 -2.7905 -0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 -2.9746 0.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5695 -2.5560 1.8081 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3412 -2.7283 2.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9664 -4.2205 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7523 -2.3038 4.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -2.3970 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 -2.7234 -1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -1.5367 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 -1.0087 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1577 0.4353 -1.5955 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1179 1.2543 -0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5944 2.6022 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 3.5080 -1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8708 2.9852 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4611 -3.2789 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
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17.5404 2.0373 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3177 2.9253 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5351 1.0829 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6271 0.1924 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9689 -0.5850 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1557 1.0014 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3808 -1.0082 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0452 -0.9204 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3842 -0.0062 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8430 0.9985 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0059 2.5017 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9761 2.3798 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7688 2.3430 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5846 0.7370 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7644 1.4667 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4553 -0.1448 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1249 0.0347 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5416 1.2593 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8615 -0.4279 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -0.7955 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 -2.7593 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2374 -2.8095 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6878 -3.6152 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2195 -2.0013 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8962 -2.6744 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3973 -4.1085 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1120 -1.5968 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3033 -3.3137 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 -2.2060 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8809 -4.8253 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 -4.3416 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -4.5192 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 -1.2394 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 -2.9077 4.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8651 -2.3532 4.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -1.1905 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 -1.5136 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 0.8832 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 0.3820 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 0.7277 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 1.2503 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3164 2.5065 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 -0.0300 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2351 3.2092 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1411 3.1537 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3872 5.1190 2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8570 -2.1999 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4797 -1.8944 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5197 -0.5554 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 -2.6969 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 -2.7784 -3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 -1.7249 -2.9734 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
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8 9 1 0 0 0 0
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49 51 1 0 0 0 0
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56 57 1 0 0 0 0
55 58 1 0 0 0 0
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84 86 1 0 0 0 0
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87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 35 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
2 96 1 0 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 0 0 0 0
5102 1 0 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 0 0 0 0
7106 1 0 0 0 0
8107 1 0 0 0 0
8108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
11113 1 0 0 0 0
11114 1 0 0 0 0
12115 1 1 0 0 0
13116 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
17119 1 0 0 0 0
18120 1 1 0 0 0
19121 1 0 0 0 0
19122 1 0 0 0 0
20123 1 6 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
22127 1 0 0 0 0
22128 1 0 0 0 0
22129 1 0 0 0 0
25130 1 0 0 0 0
26131 1 6 0 0 0
27132 1 0 0 0 0
27133 1 0 0 0 0
28134 1 0 0 0 0
28135 1 0 0 0 0
31136 1 0 0 0 0
34137 1 0 0 0 0
35138 1 1 0 0 0
38139 1 0 0 0 0
39140 1 1 0 0 0
40141 1 6 0 0 0
41142 1 0 0 0 0
41143 1 0 0 0 0
41144 1 0 0 0 0
42145 1 0 0 0 0
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43147 1 0 0 0 0
43148 1 0 0 0 0
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46150 1 0 0 0 0
47151 1 1 0 0 0
48152 1 0 0 0 0
48153 1 0 0 0 0
49154 1 6 0 0 0
50155 1 0 0 0 0
50156 1 0 0 0 0
50157 1 0 0 0 0
51158 1 0 0 0 0
51159 1 0 0 0 0
51160 1 0 0 0 0
54161 1 0 0 0 0
55162 1 1 0 0 0
56163 1 0 0 0 0
56164 1 0 0 0 0
57165 1 0 0 0 0
60166 1 0 0 0 0
61167 1 1 0 0 0
62168 1 0 0 0 0
62169 1 0 0 0 0
63170 1 6 0 0 0
64171 1 0 0 0 0
64172 1 0 0 0 0
64173 1 0 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
65176 1 0 0 0 0
68177 1 0 0 0 0
69178 1 1 0 0 0
70179 1 0 0 0 0
70180 1 0 0 0 0
71181 1 6 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
73185 1 0 0 0 0
73186 1 0 0 0 0
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76188 1 0 0 0 0
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86200 1 0 0 0 0
86201 1 0 0 0 0
90202 1 6 0 0 0
91203 1 0 0 0 0
91204 1 0 0 0 0
91205 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006856
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([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])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1-14H3,(H,65,78)(H,66,82)(H,67,83)(H,68,86)(H,69,88)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,81)(H,79,80)/t40-,41-,42+,43-,44+,45+,46+,47+,48-,49-,52+,53-,54-/m1/s1
> <INCHI_KEY>
AFOLBAYDTRBYBA-MAUDZENVSA-N
> <FORMULA>
C64H114N10O17
> <MOLECULAR_WEIGHT>
1295.669
> <EXACT_MASS>
1294.836342251
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
205
> <JCHEM_AVERAGE_POLARIZABILITY>
142.8937179478043
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(3S,6R,9S,12S,15R,18S,21R,24R,25R)-21-[(2R)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxytetradecanamido]-4-methylpentanamido]butanoic acid
> <ALOGPS_LOGP>
2.65
> <JCHEM_LOGP>
3.5946096846666666
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.235799130353692
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006051269618527
> <JCHEM_POLAR_SURFACE_AREA>
415.2899999999999
> <JCHEM_REFRACTIVITY>
336.0058
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(3S,6R,9S,12S,15R,18S,21R,24R,25R)-21-[(2R)-butan-2-yl]-6,15-bis(hydroxymethyl)-3-isopropyl-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxytetradecanamido]-4-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006856 (Orfamide A)
RDKit 3D
205205 0 0 0 0 0 0 0 0999 V2000
19.3764 2.7166 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
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91205 1 0
M END
PDB for NP0006856 (Orfamide A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 19.376 2.717 -0.507 0.00 0.00 C+0 HETATM 2 C UNK 0 17.914 2.189 -0.378 0.00 0.00 C+0 HETATM 3 C UNK 0 17.985 0.928 0.385 0.00 0.00 C+0 HETATM 4 C UNK 0 16.703 0.276 0.683 0.00 0.00 C+0 HETATM 5 C UNK 0 15.785 -0.245 -0.324 0.00 0.00 C+0 HETATM 6 C UNK 0 15.155 0.648 -1.322 0.00 0.00 C+0 HETATM 7 C UNK 0 14.379 1.774 -0.730 0.00 0.00 C+0 HETATM 8 C UNK 0 13.191 1.384 0.099 0.00 0.00 C+0 HETATM 9 C UNK 0 12.121 0.705 -0.698 0.00 0.00 C+0 HETATM 10 C UNK 0 10.926 0.319 0.090 0.00 0.00 C+0 HETATM 11 C UNK 0 11.083 -0.699 1.155 0.00 0.00 C+0 HETATM 12 C UNK 0 11.477 -2.062 0.613 0.00 0.00 C+0 HETATM 13 O UNK 0 12.656 -2.092 -0.068 0.00 0.00 O+0 HETATM 14 C UNK 0 10.379 -2.598 -0.300 0.00 0.00 C+0 HETATM 15 C UNK 0 9.087 -2.777 0.469 0.00 0.00 C+0 HETATM 16 O UNK 0 9.237 -2.902 1.696 0.00 0.00 O+0 HETATM 17 N UNK 0 7.892 -2.791 -0.199 0.00 0.00 N+0 HETATM 18 C UNK 0 6.552 -2.975 0.384 0.00 0.00 C+0 HETATM 19 C UNK 0 6.569 -2.556 1.808 0.00 0.00 C+0 HETATM 20 C UNK 0 5.341 -2.728 2.623 0.00 0.00 C+0 HETATM 21 C UNK 0 4.966 -4.221 2.668 0.00 0.00 C+0 HETATM 22 C UNK 0 5.752 -2.304 4.063 0.00 0.00 C+0 HETATM 23 C UNK 0 5.585 -2.397 -0.527 0.00 0.00 C+0 HETATM 24 O UNK 0 5.729 -2.723 -1.773 0.00 0.00 O+0 HETATM 25 N UNK 0 4.539 -1.537 -0.260 0.00 0.00 N+0 HETATM 26 C UNK 0 3.641 -1.009 -1.288 0.00 0.00 C+0 HETATM 27 C UNK 0 4.158 0.435 -1.595 0.00 0.00 C+0 HETATM 28 C UNK 0 4.118 1.254 -0.317 0.00 0.00 C+0 HETATM 29 C UNK 0 4.594 2.602 -0.521 0.00 0.00 C+0 HETATM 30 O UNK 0 3.891 3.508 -1.063 0.00 0.00 O+0 HETATM 31 O UNK 0 5.871 2.985 -0.124 0.00 0.00 O+0 HETATM 32 C UNK 0 2.267 -0.792 -0.805 0.00 0.00 C+0 HETATM 33 O UNK 0 2.029 -1.105 0.398 0.00 0.00 O+0 HETATM 34 N UNK 0 1.306 -0.263 -1.678 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.076 0.015 -1.315 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.364 1.315 -1.951 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.322 1.218 -3.261 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.641 2.530 -1.370 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.806 3.156 -0.804 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.922 3.133 0.669 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.698 3.865 1.289 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.966 1.818 1.368 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.091 0.914 1.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.038 2.982 -1.593 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.929 1.961 -2.407 0.00 0.00 O+0 HETATM 46 N UNK 0 -4.237 3.655 -1.647 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.259 3.897 -0.647 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.044 5.319 -0.139 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.064 5.681 0.901 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.941 4.712 2.058 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.769 7.061 1.472 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.574 3.907 -1.352 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.630 4.854 -2.241 0.00 0.00 O+0 HETATM 54 N UNK 0 -7.691 3.116 -1.226 0.00 0.00 N+0 HETATM 55 C UNK 0 -7.939 1.741 -1.536 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.801 1.000 -2.172 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.738 0.996 -1.290 0.00 0.00 O+0 HETATM 58 C UNK 0 -9.050 1.706 -2.555 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.050 2.666 -3.387 0.00 0.00 O+0 HETATM 60 N UNK 0 -10.038 0.733 -2.648 0.00 0.00 N+0 HETATM 61 C UNK 0 -10.989 0.360 -1.575 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.323 0.838 -2.084 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.492 0.622 -1.211 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.835 -0.776 -0.851 0.00 0.00 C+0 HETATM 65 C UNK 0 -13.445 1.511 0.041 0.00 0.00 C+0 HETATM 66 C UNK 0 -10.985 -1.127 -1.581 0.00 0.00 C+0 HETATM 67 O UNK 0 -11.331 -1.675 -2.680 0.00 0.00 O+0 HETATM 68 N UNK 0 -10.637 -1.965 -0.504 0.00 0.00 N+0 HETATM 69 C UNK 0 -9.350 -1.929 0.219 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.719 -2.268 1.646 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.697 -1.308 2.253 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.213 0.116 2.331 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.890 -1.769 3.703 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.483 -2.952 -0.425 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.448 -2.794 -1.712 0.00 0.00 O+0 HETATM 76 N UNK 0 -7.746 -3.994 0.095 0.00 0.00 N+0 HETATM 77 C UNK 0 -6.584 -4.052 0.938 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.886 -4.609 2.333 0.00 0.00 C+0 HETATM 79 O UNK 0 -7.381 -5.883 2.147 0.00 0.00 O+0 HETATM 80 C UNK 0 -5.759 -2.835 0.981 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.403 -1.724 1.052 0.00 0.00 O+0 HETATM 82 N UNK 0 -4.362 -2.733 0.958 0.00 0.00 N+0 HETATM 83 C UNK 0 -3.461 -3.279 -0.029 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.070 -3.298 -1.392 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.431 -1.910 -1.865 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.195 -4.027 -2.406 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.223 -2.378 -0.101 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.491 -2.568 0.949 0.00 0.00 O+0 HETATM 89 O UNK 0 -1.943 -1.543 -1.064 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.038 -1.026 -1.934 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.142 -2.138 -2.474 0.00 0.00 C+0 HETATM 92 H UNK 0 19.273 3.756 -0.893 0.00 0.00 H+0 HETATM 93 H UNK 0 19.820 2.684 0.487 0.00 0.00 H+0 HETATM 94 H UNK 0 19.887 2.061 -1.209 0.00 0.00 H+0 HETATM 95 H UNK 0 17.540 2.037 -1.393 0.00 0.00 H+0 HETATM 96 H UNK 0 17.318 2.925 0.169 0.00 0.00 H+0 HETATM 97 H UNK 0 18.535 1.083 1.378 0.00 0.00 H+0 HETATM 98 H UNK 0 18.627 0.192 -0.205 0.00 0.00 H+0 HETATM 99 H UNK 0 16.969 -0.585 1.413 0.00 0.00 H+0 HETATM 100 H UNK 0 16.156 1.001 1.392 0.00 0.00 H+0 HETATM 101 H UNK 0 16.381 -1.008 -0.946 0.00 0.00 H+0 HETATM 102 H UNK 0 15.045 -0.920 0.186 0.00 0.00 H+0 HETATM 103 H UNK 0 14.384 -0.006 -1.873 0.00 0.00 H+0 HETATM 104 H UNK 0 15.843 0.999 -2.076 0.00 0.00 H+0 HETATM 105 H UNK 0 15.006 2.502 -0.175 0.00 0.00 H+0 HETATM 106 H UNK 0 13.976 2.380 -1.605 0.00 0.00 H+0 HETATM 107 H UNK 0 12.769 2.343 0.504 0.00 0.00 H+0 HETATM 108 H UNK 0 13.585 0.737 0.922 0.00 0.00 H+0 HETATM 109 H UNK 0 11.764 1.467 -1.458 0.00 0.00 H+0 HETATM 110 H UNK 0 12.455 -0.145 -1.305 0.00 0.00 H+0 HETATM 111 H UNK 0 10.125 0.035 -0.622 0.00 0.00 H+0 HETATM 112 H UNK 0 10.542 1.259 0.589 0.00 0.00 H+0 HETATM 113 H UNK 0 11.861 -0.428 1.893 0.00 0.00 H+0 HETATM 114 H UNK 0 10.137 -0.796 1.716 0.00 0.00 H+0 HETATM 115 H UNK 0 11.532 -2.759 1.483 0.00 0.00 H+0 HETATM 116 H UNK 0 13.237 -2.809 0.286 0.00 0.00 H+0 HETATM 117 H UNK 0 10.688 -3.615 -0.604 0.00 0.00 H+0 HETATM 118 H UNK 0 10.220 -2.001 -1.195 0.00 0.00 H+0 HETATM 119 H UNK 0 7.896 -2.674 -1.259 0.00 0.00 H+0 HETATM 120 H UNK 0 6.397 -4.109 0.454 0.00 0.00 H+0 HETATM 121 H UNK 0 7.112 -1.597 1.980 0.00 0.00 H+0 HETATM 122 H UNK 0 7.303 -3.314 2.311 0.00 0.00 H+0 HETATM 123 H UNK 0 4.443 -2.206 2.435 0.00 0.00 H+0 HETATM 124 H UNK 0 5.881 -4.825 2.773 0.00 0.00 H+0 HETATM 125 H UNK 0 4.301 -4.342 3.543 0.00 0.00 H+0 HETATM 126 H UNK 0 4.400 -4.519 1.767 0.00 0.00 H+0 HETATM 127 H UNK 0 6.101 -1.239 3.943 0.00 0.00 H+0 HETATM 128 H UNK 0 6.606 -2.908 4.365 0.00 0.00 H+0 HETATM 129 H UNK 0 4.865 -2.353 4.681 0.00 0.00 H+0 HETATM 130 H UNK 0 4.347 -1.190 0.697 0.00 0.00 H+0 HETATM 131 H UNK 0 3.701 -1.514 -2.246 0.00 0.00 H+0 HETATM 132 H UNK 0 3.439 0.883 -2.298 0.00 0.00 H+0 HETATM 133 H UNK 0 5.143 0.382 -2.052 0.00 0.00 H+0 HETATM 134 H UNK 0 4.809 0.728 0.393 0.00 0.00 H+0 HETATM 135 H UNK 0 3.076 1.250 0.101 0.00 0.00 H+0 HETATM 136 H UNK 0 6.316 2.506 0.649 0.00 0.00 H+0 HETATM 137 H UNK 0 1.609 -0.030 -2.668 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.180 -0.058 -0.241 0.00 0.00 H+0 HETATM 139 H UNK 0 0.235 3.209 -1.352 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.583 4.316 -1.003 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.773 3.728 1.065 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.960 4.013 2.359 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.517 4.823 0.790 0.00 0.00 H+0 HETATM 144 H UNK 0 0.141 3.154 1.268 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.130 2.091 2.479 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.971 1.314 1.412 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.052 1.358 1.405 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.985 -0.019 1.626 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.246 0.716 -0.053 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.513 4.085 -2.605 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.288 3.182 0.168 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.254 5.968 -1.037 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.009 5.489 0.140 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.085 5.717 0.484 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.407 3.753 1.737 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.387 5.119 2.981 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.850 4.513 2.172 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.001 6.945 2.287 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.332 7.755 0.734 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.672 7.511 1.885 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.576 3.612 -0.830 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.280 1.253 -0.591 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.532 1.411 -3.166 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.069 -0.056 -2.360 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.080 0.893 -0.353 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.124 0.215 -3.576 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.712 0.810 -0.625 0.00 0.00 H+0 HETATM 168 H UNK 0 -12.560 0.391 -3.088 0.00 0.00 H+0 HETATM 169 H UNK 0 -12.293 1.946 -2.311 0.00 0.00 H+0 HETATM 170 H UNK 0 -14.388 1.030 -1.779 0.00 0.00 H+0 HETATM 171 H UNK 0 -13.875 -1.389 -1.776 0.00 0.00 H+0 HETATM 172 H UNK 0 -13.240 -1.215 -0.047 0.00 0.00 H+0 HETATM 173 H UNK 0 -14.928 -0.753 -0.523 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.610 2.547 -0.317 0.00 0.00 H+0 HETATM 175 H UNK 0 -14.356 1.243 0.630 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.517 1.373 0.595 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.317 -2.682 -0.170 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.888 -0.927 0.148 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.121 -3.290 1.680 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.770 -2.166 2.247 0.00 0.00 H+0 HETATM 181 H UNK 0 -11.635 -1.330 1.701 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.662 0.296 3.298 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.136 0.754 2.442 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.626 0.458 1.476 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.975 -2.262 4.096 0.00 0.00 H+0 HETATM 186 H UNK 0 -11.163 -0.956 4.380 0.00 0.00 H+0 HETATM 187 H UNK 0 -11.672 -2.556 3.645 0.00 0.00 H+0 HETATM 188 H UNK 0 -8.090 -4.985 -0.180 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.883 -4.862 0.528 0.00 0.00 H+0 HETATM 190 H UNK 0 -7.571 -4.029 2.922 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.880 -4.654 2.842 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.813 -6.485 1.615 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.857 -2.200 1.757 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.091 -4.286 0.263 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.063 -3.853 -1.366 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.271 -1.206 -1.015 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.745 -1.661 -2.714 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.480 -1.894 -2.199 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.747 -4.917 -2.829 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.066 -3.351 -3.276 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.217 -4.297 -1.991 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.520 -0.555 -2.852 0.00 0.00 H+0 HETATM 203 H UNK 0 0.192 -2.697 -1.553 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.757 -2.778 -3.129 0.00 0.00 H+0 HETATM 205 H UNK 0 0.732 -1.725 -2.973 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 97 98 CONECT 4 3 5 99 100 CONECT 5 4 6 101 102 CONECT 6 5 7 103 104 CONECT 7 6 8 105 106 CONECT 8 7 9 107 108 CONECT 9 8 10 109 110 CONECT 10 9 11 111 112 CONECT 11 10 12 113 114 CONECT 12 11 13 14 115 CONECT 13 12 116 CONECT 14 12 15 117 118 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 119 CONECT 18 17 19 23 120 CONECT 19 18 20 121 122 CONECT 20 19 21 22 123 CONECT 21 20 124 125 126 CONECT 22 20 127 128 129 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 130 CONECT 26 25 27 32 131 CONECT 27 26 28 132 133 CONECT 28 27 29 134 135 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 136 CONECT 32 26 33 34 CONECT 33 32 CONECT 34 32 35 137 CONECT 35 34 36 90 138 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 139 CONECT 39 38 40 44 140 CONECT 40 39 41 42 141 CONECT 41 40 142 143 144 CONECT 42 40 43 145 146 CONECT 43 42 147 148 149 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 150 CONECT 47 46 48 52 151 CONECT 48 47 49 152 153 CONECT 49 48 50 51 154 CONECT 50 49 155 156 157 CONECT 51 49 158 159 160 CONECT 52 47 53 54 CONECT 53 52 CONECT 54 52 55 161 CONECT 55 54 56 58 162 CONECT 56 55 57 163 164 CONECT 57 56 165 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 166 CONECT 61 60 62 66 167 CONECT 62 61 63 168 169 CONECT 63 62 64 65 170 CONECT 64 63 171 172 173 CONECT 65 63 174 175 176 CONECT 66 61 67 68 CONECT 67 66 CONECT 68 66 69 177 CONECT 69 68 70 74 178 CONECT 70 69 71 179 180 CONECT 71 70 72 73 181 CONECT 72 71 182 183 184 CONECT 73 71 185 186 187 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 188 CONECT 77 76 78 80 189 CONECT 78 77 79 190 191 CONECT 79 78 192 CONECT 80 77 81 82 CONECT 81 80 CONECT 82 80 83 193 CONECT 83 82 84 87 194 CONECT 84 83 85 86 195 CONECT 85 84 196 197 198 CONECT 86 84 199 200 201 CONECT 87 83 88 89 CONECT 88 87 CONECT 89 87 90 CONECT 90 89 91 35 202 CONECT 91 90 203 204 205 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 7 CONECT 107 8 CONECT 108 8 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 11 CONECT 115 12 CONECT 116 13 CONECT 117 14 CONECT 118 14 CONECT 119 17 CONECT 120 18 CONECT 121 19 CONECT 122 19 CONECT 123 20 CONECT 124 21 CONECT 125 21 CONECT 126 21 CONECT 127 22 CONECT 128 22 CONECT 129 22 CONECT 130 25 CONECT 131 26 CONECT 132 27 CONECT 133 27 CONECT 134 28 CONECT 135 28 CONECT 136 31 CONECT 137 34 CONECT 138 35 CONECT 139 38 CONECT 140 39 CONECT 141 40 CONECT 142 41 CONECT 143 41 CONECT 144 41 CONECT 145 42 CONECT 146 42 CONECT 147 43 CONECT 148 43 CONECT 149 43 CONECT 150 46 CONECT 151 47 CONECT 152 48 CONECT 153 48 CONECT 154 49 CONECT 155 50 CONECT 156 50 CONECT 157 50 CONECT 158 51 CONECT 159 51 CONECT 160 51 CONECT 161 54 CONECT 162 55 CONECT 163 56 CONECT 164 56 CONECT 165 57 CONECT 166 60 CONECT 167 61 CONECT 168 62 CONECT 169 62 CONECT 170 63 CONECT 171 64 CONECT 172 64 CONECT 173 64 CONECT 174 65 CONECT 175 65 CONECT 176 65 CONECT 177 68 CONECT 178 69 CONECT 179 70 CONECT 180 70 CONECT 181 71 CONECT 182 72 CONECT 183 72 CONECT 184 72 CONECT 185 73 CONECT 186 73 CONECT 187 73 CONECT 188 76 CONECT 189 77 CONECT 190 78 CONECT 191 78 CONECT 192 79 CONECT 193 82 CONECT 194 83 CONECT 195 84 CONECT 196 85 CONECT 197 85 CONECT 198 85 CONECT 199 86 CONECT 200 86 CONECT 201 86 CONECT 202 90 CONECT 203 91 CONECT 204 91 CONECT 205 91 MASTER 0 0 0 0 0 0 0 0 205 0 410 0 END SMILES for NP0006856 (Orfamide A)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([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])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0006856 (Orfamide A)InChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1-14H3,(H,65,78)(H,66,82)(H,67,83)(H,68,86)(H,69,88)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,81)(H,79,80)/t40-,41-,42+,43-,44+,45+,46+,47+,48-,49-,52+,53-,54-/m1/s1 3D Structure for NP0006856 (Orfamide A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H114N10O17 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1295.6690 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1294.83634 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(3S,6R,9S,12S,15R,18S,21R,24R,25R)-21-[(2R)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxytetradecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(3S,6R,9S,12S,15R,18S,21R,24R,25R)-21-[(2R)-butan-2-yl]-6,15-bis(hydroxymethyl)-3-isopropyl-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxytetradecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC1=O)C(C)CC)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1-14H3,(H,65,78)(H,66,82)(H,67,83)(H,68,86)(H,69,88)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,81)(H,79,80)/t40?,41-,42?,43-,44+,45+,46+,47+,48-,49-,52+,53-,54-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AFOLBAYDTRBYBA-MAUDZENVSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic 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 | NPA001606 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439590 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583545 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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