Showing NP-Card for Fattiviracin A1 (NP0023861)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:53:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023861 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Fattiviracin A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Fattiviracin A1 is found in Streptomyces, Streptomyces microflavus and Streptomyces microflavus No.2445. Fattiviracin A1 was first documented in 1998 (PMID: 9820232). Based on a literature review very few articles have been published on (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023861 (Fattiviracin A1)
Mrv1652307042108213D
259263 0 0 0 0 999 V2000
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M END
3D MOL for NP0023861 (Fattiviracin A1)
RDKit 3D
259263 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0023861 (Fattiviracin A1)
Mrv1652307042108213D
259263 0 0 0 0 999 V2000
-6.2262 -3.3792 -6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8518 6.3688 5.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 4.1331 7.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 1.9684 5.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 2.8234 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 3.1192 6.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7018 3.9583 5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 2.0682 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 1.9136 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7028 0.6427 6.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 0.4269 5.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 -1.5169 5.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4075 -0.4788 5.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -0.3843 3.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 0.2567 3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7127 -1.9201 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 -1.7582 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 -3.9152 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 -3.2293 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -2.0434 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 -2.9182 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -4.2327 4.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 -5.0835 3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -3.1056 4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 -3.8757 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -6.1406 3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -5.2536 5.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 -4.0844 4.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1720 -4.6637 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -7.0342 3.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -5.0375 4.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 -6.8388 4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 -4.6314 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -6.4339 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2801 -4.4583 3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -6.1613 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 -5.8167 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 -4.0536 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5161 -5.5200 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1839 -3.7705 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5212 -5.0127 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4568 -2.4494 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8391 -3.2402 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5906 -2.2499 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9843 -2.8261 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 -8.2415 4.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 -8.5204 8.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 -6.8096 8.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 -6.6110 6.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6068 -8.4327 7.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -5.6632 7.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 -5.5259 9.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 -7.6712 8.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -5.9783 8.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -7.2406 6.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -9.2639 7.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 3.8408 4.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 4.6644 6.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.4153 4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 -0.1961 5.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 1.7959 3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 1.9830 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5801 -0.1155 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 0.0417 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 0.0647 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 -2.0343 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 -0.9757 3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 -0.5323 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 7.2154 3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 8.5079 5.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 9.0498 5.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 10.1759 3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 8.8213 3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 8.8113 4.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 5.0595 -6.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2302 5.0877 -7.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 2.8029 -6.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6728 4.5170 -7.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 4.2617 -9.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6196 4.4170 -4.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 6.4101 -4.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 4.2579 -3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 2.5142 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 2.6950 -5.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 4.1490 -3.7404 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
2 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
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15 16 1 0 0 0 0
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33 34 1 0 0 0 0
34 35 2 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
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54 55 1 0 0 0 0
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56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
56 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
42 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 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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84 85 1 0 0 0 0
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90 91 1 0 0 0 0
40 92 1 0 0 0 0
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92 94 1 0 0 0 0
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94 96 1 0 0 0 0
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18 98 1 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
101104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
85 32 1 0 0 0 0
108 99 1 0 0 0 0
96 38 1 0 0 0 0
75 66 1 0 0 0 0
90 82 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
2113 1 6 0 0 0
3114 1 0 0 0 0
4115 1 0 0 0 0
4116 1 0 0 0 0
5117 1 0 0 0 0
5118 1 0 0 0 0
6119 1 0 0 0 0
6120 1 0 0 0 0
7121 1 0 0 0 0
7122 1 0 0 0 0
8123 1 0 0 0 0
8124 1 0 0 0 0
9125 1 0 0 0 0
9126 1 0 0 0 0
10127 1 0 0 0 0
10128 1 0 0 0 0
11129 1 0 0 0 0
11130 1 0 0 0 0
12131 1 0 0 0 0
12132 1 0 0 0 0
13133 1 0 0 0 0
13134 1 0 0 0 0
14135 1 0 0 0 0
14136 1 0 0 0 0
15137 1 0 0 0 0
15138 1 0 0 0 0
16139 1 0 0 0 0
16140 1 0 0 0 0
17141 1 0 0 0 0
17142 1 0 0 0 0
18143 1 6 0 0 0
19144 1 0 0 0 0
19145 1 0 0 0 0
20146 1 0 0 0 0
20147 1 0 0 0 0
21148 1 0 0 0 0
21149 1 0 0 0 0
22150 1 0 0 0 0
22151 1 0 0 0 0
23152 1 0 0 0 0
23153 1 0 0 0 0
24154 1 0 0 0 0
24155 1 0 0 0 0
25156 1 0 0 0 0
25157 1 0 0 0 0
26158 1 0 0 0 0
26159 1 0 0 0 0
27160 1 0 0 0 0
27161 1 0 0 0 0
28162 1 0 0 0 0
28163 1 0 0 0 0
29164 1 0 0 0 0
29165 1 0 0 0 0
30166 1 0 0 0 0
30167 1 0 0 0 0
31168 1 0 0 0 0
31169 1 0 0 0 0
32170 1 1 0 0 0
33171 1 0 0 0 0
33172 1 0 0 0 0
37173 1 0 0 0 0
37174 1 0 0 0 0
38175 1 6 0 0 0
40176 1 1 0 0 0
42177 1 1 0 0 0
43178 1 0 0 0 0
43179 1 0 0 0 0
44180 1 0 0 0 0
44181 1 0 0 0 0
45182 1 0 0 0 0
45183 1 0 0 0 0
46184 1 0 0 0 0
46185 1 0 0 0 0
47186 1 0 0 0 0
47187 1 0 0 0 0
48188 1 0 0 0 0
48189 1 0 0 0 0
49190 1 0 0 0 0
49191 1 0 0 0 0
50192 1 0 0 0 0
50193 1 0 0 0 0
51194 1 0 0 0 0
51195 1 0 0 0 0
52196 1 0 0 0 0
52197 1 0 0 0 0
53198 1 0 0 0 0
53199 1 0 0 0 0
54200 1 0 0 0 0
54201 1 0 0 0 0
55202 1 0 0 0 0
55203 1 0 0 0 0
56204 1 6 0 0 0
57205 1 0 0 0 0
57206 1 0 0 0 0
58207 1 0 0 0 0
58208 1 0 0 0 0
59209 1 0 0 0 0
59210 1 0 0 0 0
60211 1 0 0 0 0
60212 1 0 0 0 0
61213 1 0 0 0 0
61214 1 0 0 0 0
62215 1 6 0 0 0
63216 1 0 0 0 0
63217 1 0 0 0 0
63218 1 0 0 0 0
64219 1 0 0 0 0
66220 1 6 0 0 0
68221 1 1 0 0 0
69222 1 0 0 0 0
69223 1 0 0 0 0
70224 1 0 0 0 0
71225 1 6 0 0 0
72226 1 0 0 0 0
73227 1 1 0 0 0
74228 1 0 0 0 0
75229 1 6 0 0 0
76230 1 0 0 0 0
77231 1 0 0 0 0
77232 1 0 0 0 0
81233 1 0 0 0 0
81234 1 0 0 0 0
82235 1 1 0 0 0
84236 1 6 0 0 0
86237 1 1 0 0 0
87238 1 0 0 0 0
88239 1 6 0 0 0
89240 1 0 0 0 0
90241 1 1 0 0 0
91242 1 0 0 0 0
92243 1 6 0 0 0
93244 1 0 0 0 0
94245 1 1 0 0 0
95246 1 0 0 0 0
96247 1 6 0 0 0
97248 1 0 0 0 0
99249 1 1 0 0 0
101250 1 6 0 0 0
102251 1 0 0 0 0
102252 1 0 0 0 0
103253 1 0 0 0 0
104254 1 1 0 0 0
105255 1 0 0 0 0
106256 1 1 0 0 0
107257 1 0 0 0 0
108258 1 6 0 0 0
109259 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023861
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]([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])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([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])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([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])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H150O28/c1-54(84)40-32-25-19-13-7-3-4-8-14-20-26-34-42-56(102-78-74(96)70(92)66(88)60(50-82)106-78)43-35-27-21-15-9-5-11-17-23-29-37-46-58-48-64(86)100-52-63-69(91)73(95)77(99)81(109-63)105-59(49-65(87)101-53-62-68(90)72(94)76(98)80(104-58)108-62)47-38-30-24-18-12-6-10-16-22-28-36-44-57(45-39-31-33-41-55(2)85)103-79-75(97)71(93)67(89)61(51-83)107-79/h54-63,66-85,88-99H,3-53H2,1-2H3/t54-,55+,56-,57-,58+,59-,60+,61-,62-,63-,66+,67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77-,78+,79-,80-,81-/m1/s1
> <INCHI_KEY>
YQYKMOMCJFNBBQ-MHUDNBMUSA-N
> <FORMULA>
C81H150O28
> <MOLECULAR_WEIGHT>
1572.063
> <EXACT_MASS>
1571.03136419
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
259
> <JCHEM_AVERAGE_POLARIZABILITY>
174.93495918393523
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3R,8R,9S,10S,11R,12R,14S,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[(14R,20S)-20-hydroxy-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl]-14-[(14R,29R)-29-hydroxy-14-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <JCHEM_LOGP>
9.708578145
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.096459400774572
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677268093328882
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786190641044376
> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000001
> <JCHEM_REFRACTIVITY>
401.7239999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,8R,9S,10S,11R,12R,14S,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[(14R,20S)-20-hydroxy-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl]-14-[(14R,29R)-29-hydroxy-14-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023861 (Fattiviracin A1)
RDKit 3D
259263 0 0 0 0 0 0 0 0999 V2000
-6.2262 -3.3792 -6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4140 -2.6842 -5.4912 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2133 -1.6702 -4.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 -3.6021 -4.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 -4.7419 -4.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -5.6842 -3.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 -6.7897 -4.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 -6.3112 -5.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -5.6302 -4.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 -5.2125 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 -4.1691 -6.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4943 -3.9457 -6.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 -2.8791 -7.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -1.5434 -7.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -0.4596 -8.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 0.9189 -7.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 1.9663 -8.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 3.3937 -8.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0366 3.5818 -7.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 5.0200 -7.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 5.3817 -6.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 4.7168 -5.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 5.2419 -5.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3641 4.7872 -4.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5330 3.3166 -4.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4429 2.9886 -2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0983 3.5366 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7669 3.1291 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 3.8013 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 3.4924 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 3.9223 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 3.6461 0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7294 4.0918 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 5.0022 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 4.4578 0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 6.2983 0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 6.9287 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 6.7607 3.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8977 5.7679 3.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 6.1559 5.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4768 5.1803 5.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 4.0786 5.9973 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8265 2.8897 5.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 3.0382 5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023861 (Fattiviracin A1)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 -6.226 -3.379 -6.544 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.414 -2.684 -5.491 0.00 0.00 C+0 HETATM 3 O UNK 0 -6.213 -1.670 -4.934 0.00 0.00 O+0 HETATM 4 C UNK 0 -4.988 -3.602 -4.359 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.153 -4.742 -4.888 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.699 -5.684 -3.783 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.888 -6.790 -4.413 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.659 -6.311 -5.120 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.652 -5.630 -4.219 0.00 0.00 C+0 HETATM 10 C UNK 0 0.528 -5.213 -5.048 0.00 0.00 C+0 HETATM 11 C UNK 0 0.232 -4.169 -6.083 0.00 0.00 C+0 HETATM 12 C UNK 0 1.494 -3.946 -6.898 0.00 0.00 C+0 HETATM 13 C UNK 0 1.289 -2.879 -7.919 0.00 0.00 C+0 HETATM 14 C UNK 0 1.075 -1.543 -7.267 0.00 0.00 C+0 HETATM 15 C UNK 0 0.865 -0.460 -8.308 0.00 0.00 C+0 HETATM 16 C UNK 0 0.798 0.919 -7.633 0.00 0.00 C+0 HETATM 17 C UNK 0 0.565 1.966 -8.676 0.00 0.00 C+0 HETATM 18 C UNK 0 0.580 3.394 -8.185 0.00 0.00 C+0 HETATM 19 C UNK 0 2.037 3.582 -7.635 0.00 0.00 C+0 HETATM 20 C UNK 0 2.180 5.020 -7.199 0.00 0.00 C+0 HETATM 21 C UNK 0 3.534 5.382 -6.780 0.00 0.00 C+0 HETATM 22 C UNK 0 4.145 4.717 -5.583 0.00 0.00 C+0 HETATM 23 C UNK 0 5.580 5.242 -5.466 0.00 0.00 C+0 HETATM 24 C UNK 0 6.364 4.787 -4.318 0.00 0.00 C+0 HETATM 25 C UNK 0 6.533 3.317 -4.123 0.00 0.00 C+0 HETATM 26 C UNK 0 7.443 2.989 -2.974 0.00 0.00 C+0 HETATM 27 C UNK 0 7.098 3.537 -1.660 0.00 0.00 C+0 HETATM 28 C UNK 0 5.767 3.129 -1.095 0.00 0.00 C+0 HETATM 29 C UNK 0 5.585 3.801 0.253 0.00 0.00 C+0 HETATM 30 C UNK 0 4.306 3.492 0.948 0.00 0.00 C+0 HETATM 31 C UNK 0 3.134 3.922 0.105 0.00 0.00 C+0 HETATM 32 C UNK 0 1.811 3.646 0.855 0.00 0.00 C+0 HETATM 33 C UNK 0 0.729 4.092 -0.075 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.271 5.002 0.531 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.421 4.458 0.733 0.00 0.00 O+0 HETATM 36 O UNK 0 -0.104 6.298 0.879 0.00 0.00 O+0 HETATM 37 C UNK 0 0.755 6.929 1.758 0.00 0.00 C+0 HETATM 38 C UNK 0 0.243 6.761 3.180 0.00 0.00 C+0 HETATM 39 O UNK 0 0.898 5.768 3.862 0.00 0.00 O+0 HETATM 40 C UNK 0 1.552 6.156 5.019 0.00 0.00 C+0 HETATM 41 O UNK 0 2.477 5.180 5.335 0.00 0.00 O+0 HETATM 42 C UNK 0 2.043 4.079 5.997 0.00 0.00 C+0 HETATM 43 C UNK 0 2.826 2.890 5.415 0.00 0.00 C+0 HETATM 44 C UNK 0 4.315 3.038 5.625 0.00 0.00 C+0 HETATM 45 C UNK 0 5.083 1.879 5.011 0.00 0.00 C+0 HETATM 46 C UNK 0 4.611 0.602 5.621 0.00 0.00 C+0 HETATM 47 C UNK 0 5.332 -0.629 5.064 0.00 0.00 C+0 HETATM 48 C UNK 0 5.099 -0.596 3.574 0.00 0.00 C+0 HETATM 49 C UNK 0 5.650 -1.814 2.860 0.00 0.00 C+0 HETATM 50 C UNK 0 4.939 -3.078 3.384 0.00 0.00 C+0 HETATM 51 C UNK 0 3.471 -2.955 3.156 0.00 0.00 C+0 HETATM 52 C UNK 0 2.752 -4.203 3.653 0.00 0.00 C+0 HETATM 53 C UNK 0 1.265 -4.003 3.438 0.00 0.00 C+0 HETATM 54 C UNK 0 0.499 -5.201 3.896 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.989 -4.968 3.685 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.768 -6.169 4.094 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.279 -5.887 3.876 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.586 -5.559 2.450 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.095 -5.269 2.407 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.520 -4.895 1.009 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.005 -4.598 1.069 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.540 -4.190 -0.284 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.835 -2.944 -0.788 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.876 -3.824 -0.075 0.00 0.00 O+0 HETATM 65 O UNK 0 -1.616 -6.391 5.458 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.200 -7.651 5.796 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.234 -8.351 6.474 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.560 -7.779 7.678 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.014 -7.322 7.547 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.779 -8.439 7.270 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.715 -6.634 8.114 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.007 -6.399 9.471 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.265 -6.980 7.987 0.00 0.00 C+0 HETATM 74 O UNK 0 0.547 -5.839 8.110 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.004 -7.689 6.686 0.00 0.00 C+0 HETATM 76 O UNK 0 0.281 -9.044 6.945 0.00 0.00 O+0 HETATM 77 C UNK 0 0.585 3.843 5.873 0.00 0.00 C+0 HETATM 78 C UNK 0 0.152 2.580 6.573 0.00 0.00 C+0 HETATM 79 O UNK 0 0.491 2.525 7.793 0.00 0.00 O+0 HETATM 80 O UNK 0 -0.531 1.655 5.880 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.179 0.740 4.912 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.592 1.159 3.483 0.00 0.00 C+0 HETATM 83 O UNK 0 0.474 1.836 2.989 0.00 0.00 O+0 HETATM 84 C UNK 0 0.706 1.737 1.651 0.00 0.00 C+0 HETATM 85 O UNK 0 1.839 2.341 1.204 0.00 0.00 O+0 HETATM 86 C UNK 0 0.955 0.229 1.399 0.00 0.00 C+0 HETATM 87 O UNK 0 1.589 0.085 0.189 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.421 -0.377 1.464 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.274 -1.750 1.327 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.035 -0.077 2.783 0.00 0.00 C+0 HETATM 91 O UNK 0 -2.439 -0.024 2.563 0.00 0.00 O+0 HETATM 92 C UNK 0 2.378 7.435 4.730 0.00 0.00 C+0 HETATM 93 O UNK 0 3.248 7.640 5.763 0.00 0.00 O+0 HETATM 94 C UNK 0 1.445 8.584 4.452 0.00 0.00 C+0 HETATM 95 O UNK 0 2.064 9.533 3.610 0.00 0.00 O+0 HETATM 96 C UNK 0 0.170 8.086 3.864 0.00 0.00 C+0 HETATM 97 O UNK 0 -0.825 8.019 4.844 0.00 0.00 O+0 HETATM 98 O UNK 0 -0.351 3.665 -7.410 0.00 0.00 O+0 HETATM 99 C UNK 0 -1.300 3.997 -6.668 0.00 0.00 C+0 HETATM 100 O UNK 0 -2.533 3.237 -7.040 0.00 0.00 O+0 HETATM 101 C UNK 0 -3.539 4.150 -6.820 0.00 0.00 C+0 HETATM 102 C UNK 0 -4.891 3.762 -7.345 0.00 0.00 C+0 HETATM 103 O UNK 0 -4.870 3.609 -8.746 0.00 0.00 O+0 HETATM 104 C UNK 0 -3.626 4.559 -5.374 0.00 0.00 C+0 HETATM 105 O UNK 0 -3.308 5.909 -5.277 0.00 0.00 O+0 HETATM 106 C UNK 0 -2.584 3.823 -4.548 0.00 0.00 C+0 HETATM 107 O UNK 0 -3.030 2.491 -4.333 0.00 0.00 O+0 HETATM 108 C UNK 0 -1.240 3.728 -5.183 0.00 0.00 C+0 HETATM 109 O UNK 0 -0.387 4.602 -4.502 0.00 0.00 O+0 HETATM 110 H UNK 0 -6.846 -4.188 -6.093 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.941 -2.673 -7.041 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.570 -3.772 -7.362 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.514 -2.242 -5.958 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.128 -1.990 -4.764 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.941 -4.014 -3.928 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.481 -3.014 -3.596 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.802 -5.337 -5.579 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.303 -4.301 -5.433 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.622 -6.112 -3.348 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.080 -5.150 -3.047 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.559 -7.478 -3.602 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.515 -7.354 -5.140 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.132 -7.213 -5.526 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.878 -5.650 -5.959 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.280 -6.342 -3.444 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.088 -4.755 -3.699 0.00 0.00 H+0 HETATM 127 H UNK 0 1.352 -4.877 -4.357 0.00 0.00 H+0 HETATM 128 H UNK 0 0.945 -6.113 -5.558 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.560 -4.440 -6.785 0.00 0.00 H+0 HETATM 130 H UNK 0 0.001 -3.223 -5.543 0.00 0.00 H+0 HETATM 131 H UNK 0 2.339 -3.722 -6.210 0.00 0.00 H+0 HETATM 132 H UNK 0 1.761 -4.925 -7.375 0.00 0.00 H+0 HETATM 133 H UNK 0 2.160 -2.878 -8.610 0.00 0.00 H+0 HETATM 134 H UNK 0 0.378 -3.094 -8.552 0.00 0.00 H+0 HETATM 135 H UNK 0 1.946 -1.308 -6.637 0.00 0.00 H+0 HETATM 136 H UNK 0 0.135 -1.577 -6.672 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.069 -0.674 -8.854 0.00 0.00 H+0 HETATM 138 H UNK 0 1.704 -0.426 -9.031 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.076 0.845 -6.928 0.00 0.00 H+0 HETATM 140 H UNK 0 1.733 1.049 -7.060 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.419 1.797 -9.185 0.00 0.00 H+0 HETATM 142 H UNK 0 1.327 1.821 -9.486 0.00 0.00 H+0 HETATM 143 H UNK 0 0.605 4.118 -9.088 0.00 0.00 H+0 HETATM 144 H UNK 0 2.115 2.944 -6.766 0.00 0.00 H+0 HETATM 145 H UNK 0 2.778 3.355 -8.384 0.00 0.00 H+0 HETATM 146 H UNK 0 1.416 5.224 -6.420 0.00 0.00 H+0 HETATM 147 H UNK 0 1.844 5.636 -8.076 0.00 0.00 H+0 HETATM 148 H UNK 0 4.235 5.164 -7.651 0.00 0.00 H+0 HETATM 149 H UNK 0 3.622 6.510 -6.677 0.00 0.00 H+0 HETATM 150 H UNK 0 4.143 3.618 -5.678 0.00 0.00 H+0 HETATM 151 H UNK 0 3.657 5.008 -4.628 0.00 0.00 H+0 HETATM 152 H UNK 0 6.114 4.929 -6.406 0.00 0.00 H+0 HETATM 153 H UNK 0 5.483 6.353 -5.424 0.00 0.00 H+0 HETATM 154 H UNK 0 5.957 5.261 -3.368 0.00 0.00 H+0 HETATM 155 H UNK 0 7.405 5.218 -4.380 0.00 0.00 H+0 HETATM 156 H UNK 0 7.047 2.912 -5.045 0.00 0.00 H+0 HETATM 157 H UNK 0 5.592 2.784 -4.022 0.00 0.00 H+0 HETATM 158 H UNK 0 7.487 1.877 -2.900 0.00 0.00 H+0 HETATM 159 H UNK 0 8.496 3.283 -3.235 0.00 0.00 H+0 HETATM 160 H UNK 0 7.262 4.640 -1.583 0.00 0.00 H+0 HETATM 161 H UNK 0 7.862 3.127 -0.926 0.00 0.00 H+0 HETATM 162 H UNK 0 4.914 3.293 -1.750 0.00 0.00 H+0 HETATM 163 H UNK 0 5.844 2.033 -0.899 0.00 0.00 H+0 HETATM 164 H UNK 0 6.408 3.475 0.941 0.00 0.00 H+0 HETATM 165 H UNK 0 5.740 4.888 0.122 0.00 0.00 H+0 HETATM 166 H UNK 0 4.333 4.019 1.926 0.00 0.00 H+0 HETATM 167 H UNK 0 4.211 2.390 1.070 0.00 0.00 H+0 HETATM 168 H UNK 0 3.094 3.230 -0.770 0.00 0.00 H+0 HETATM 169 H UNK 0 3.181 4.940 -0.280 0.00 0.00 H+0 HETATM 170 H UNK 0 1.893 4.333 1.755 0.00 0.00 H+0 HETATM 171 H UNK 0 0.222 3.213 -0.578 0.00 0.00 H+0 HETATM 172 H UNK 0 1.124 4.665 -0.973 0.00 0.00 H+0 HETATM 173 H UNK 0 0.676 8.036 1.538 0.00 0.00 H+0 HETATM 174 H UNK 0 1.826 6.670 1.666 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.838 6.417 3.087 0.00 0.00 H+0 HETATM 176 H UNK 0 0.852 6.369 5.839 0.00 0.00 H+0 HETATM 177 H UNK 0 2.257 4.133 7.110 0.00 0.00 H+0 HETATM 178 H UNK 0 2.431 1.968 5.894 0.00 0.00 H+0 HETATM 179 H UNK 0 2.614 2.823 4.338 0.00 0.00 H+0 HETATM 180 H UNK 0 4.488 3.119 6.703 0.00 0.00 H+0 HETATM 181 H UNK 0 4.702 3.958 5.151 0.00 0.00 H+0 HETATM 182 H UNK 0 6.155 2.068 5.134 0.00 0.00 H+0 HETATM 183 H UNK 0 4.829 1.914 3.918 0.00 0.00 H+0 HETATM 184 H UNK 0 4.703 0.643 6.716 0.00 0.00 H+0 HETATM 185 H UNK 0 3.531 0.427 5.343 0.00 0.00 H+0 HETATM 186 H UNK 0 4.908 -1.517 5.545 0.00 0.00 H+0 HETATM 187 H UNK 0 6.407 -0.479 5.255 0.00 0.00 H+0 HETATM 188 H UNK 0 4.055 -0.384 3.375 0.00 0.00 H+0 HETATM 189 H UNK 0 5.756 0.257 3.205 0.00 0.00 H+0 HETATM 190 H UNK 0 6.713 -1.920 3.153 0.00 0.00 H+0 HETATM 191 H UNK 0 5.533 -1.758 1.768 0.00 0.00 H+0 HETATM 192 H UNK 0 5.354 -3.915 2.793 0.00 0.00 H+0 HETATM 193 H UNK 0 5.211 -3.229 4.443 0.00 0.00 H+0 HETATM 194 H UNK 0 3.025 -2.043 3.583 0.00 0.00 H+0 HETATM 195 H UNK 0 3.263 -2.918 2.052 0.00 0.00 H+0 HETATM 196 H UNK 0 2.924 -4.233 4.749 0.00 0.00 H+0 HETATM 197 H UNK 0 3.130 -5.083 3.125 0.00 0.00 H+0 HETATM 198 H UNK 0 0.938 -3.106 4.010 0.00 0.00 H+0 HETATM 199 H UNK 0 1.120 -3.876 2.346 0.00 0.00 H+0 HETATM 200 H UNK 0 0.859 -6.141 3.464 0.00 0.00 H+0 HETATM 201 H UNK 0 0.621 -5.254 5.013 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.246 -4.084 4.326 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.172 -4.664 2.620 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.484 -7.034 3.473 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.526 -5.037 4.511 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.781 -6.839 4.133 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.098 -4.631 2.105 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.396 -6.434 1.809 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.280 -4.458 3.135 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.646 -6.161 2.765 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.388 -5.817 0.372 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.950 -4.054 0.600 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.516 -5.520 1.377 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.184 -3.771 1.786 0.00 0.00 H+0 HETATM 215 H UNK 0 -7.521 -5.013 -1.000 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.457 -2.449 -1.551 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.839 -3.240 -1.217 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.591 -2.250 0.041 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.984 -2.826 -0.045 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.006 -8.242 4.881 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.567 -8.520 8.509 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.329 -6.810 8.476 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.124 -6.611 6.679 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.607 -8.433 7.803 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.959 -5.663 7.606 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.575 -5.526 9.700 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.015 -7.671 8.830 0.00 0.00 H+0 HETATM 228 H UNK 0 1.229 -5.978 8.818 0.00 0.00 H+0 HETATM 229 H UNK 0 0.899 -7.241 6.226 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.096 -9.264 7.842 0.00 0.00 H+0 HETATM 231 H UNK 0 0.251 3.841 4.830 0.00 0.00 H+0 HETATM 232 H UNK 0 0.008 4.664 6.393 0.00 0.00 H+0 HETATM 233 H UNK 0 0.862 0.415 4.864 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.775 -0.196 5.122 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.494 1.796 3.655 0.00 0.00 H+0 HETATM 236 H UNK 0 -0.207 1.983 1.092 0.00 0.00 H+0 HETATM 237 H UNK 0 1.580 -0.116 2.275 0.00 0.00 H+0 HETATM 238 H UNK 0 2.582 0.042 0.273 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.992 0.065 0.610 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.128 -2.034 0.387 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.907 -0.976 3.434 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.667 -0.532 1.748 0.00 0.00 H+0 HETATM 243 H UNK 0 2.939 7.215 3.798 0.00 0.00 H+0 HETATM 244 H UNK 0 3.709 8.508 5.673 0.00 0.00 H+0 HETATM 245 H UNK 0 1.201 9.050 5.444 0.00 0.00 H+0 HETATM 246 H UNK 0 1.366 10.176 3.329 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.184 8.821 3.083 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.441 8.811 4.802 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.669 5.059 -6.815 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.230 5.088 -7.398 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.277 2.803 -6.951 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.673 4.517 -7.078 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.230 4.262 -9.161 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.620 4.417 -4.917 0.00 0.00 H+0 HETATM 255 H UNK 0 -3.929 6.410 -4.691 0.00 0.00 H+0 HETATM 256 H UNK 0 -2.479 4.258 -3.534 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.613 2.514 -3.556 0.00 0.00 H+0 HETATM 258 H UNK 0 -0.795 2.695 -5.024 0.00 0.00 H+0 HETATM 259 H UNK 0 0.067 4.149 -3.740 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 4 113 CONECT 3 2 114 CONECT 4 2 5 115 116 CONECT 5 4 6 117 118 CONECT 6 5 7 119 120 CONECT 7 6 8 121 122 CONECT 8 7 9 123 124 CONECT 9 8 10 125 126 CONECT 10 9 11 127 128 CONECT 11 10 12 129 130 CONECT 12 11 13 131 132 CONECT 13 12 14 133 134 CONECT 14 13 15 135 136 CONECT 15 14 16 137 138 CONECT 16 15 17 139 140 CONECT 17 16 18 141 142 CONECT 18 17 19 98 143 CONECT 19 18 20 144 145 CONECT 20 19 21 146 147 CONECT 21 20 22 148 149 CONECT 22 21 23 150 151 CONECT 23 22 24 152 153 CONECT 24 23 25 154 155 CONECT 25 24 26 156 157 CONECT 26 25 27 158 159 CONECT 27 26 28 160 161 CONECT 28 27 29 162 163 CONECT 29 28 30 164 165 CONECT 30 29 31 166 167 CONECT 31 30 32 168 169 CONECT 32 31 33 85 170 CONECT 33 32 34 171 172 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 173 174 CONECT 38 37 39 96 175 CONECT 39 38 40 CONECT 40 39 41 92 176 CONECT 41 40 42 CONECT 42 41 43 77 177 CONECT 43 42 44 178 179 CONECT 44 43 45 180 181 CONECT 45 44 46 182 183 CONECT 46 45 47 184 185 CONECT 47 46 48 186 187 CONECT 48 47 49 188 189 CONECT 49 48 50 190 191 CONECT 50 49 51 192 193 CONECT 51 50 52 194 195 CONECT 52 51 53 196 197 CONECT 53 52 54 198 199 CONECT 54 53 55 200 201 CONECT 55 54 56 202 203 CONECT 56 55 57 65 204 CONECT 57 56 58 205 206 CONECT 58 57 59 207 208 CONECT 59 58 60 209 210 CONECT 60 59 61 211 212 CONECT 61 60 62 213 214 CONECT 62 61 63 64 215 CONECT 63 62 216 217 218 CONECT 64 62 219 CONECT 65 56 66 CONECT 66 65 67 75 220 CONECT 67 66 68 CONECT 68 67 69 71 221 CONECT 69 68 70 222 223 CONECT 70 69 224 CONECT 71 68 72 73 225 CONECT 72 71 226 CONECT 73 71 74 75 227 CONECT 74 73 228 CONECT 75 73 76 66 229 CONECT 76 75 230 CONECT 77 42 78 231 232 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 233 234 CONECT 82 81 83 90 235 CONECT 83 82 84 CONECT 84 83 85 86 236 CONECT 85 84 32 CONECT 86 84 87 88 237 CONECT 87 86 238 CONECT 88 86 89 90 239 CONECT 89 88 240 CONECT 90 88 91 82 241 CONECT 91 90 242 CONECT 92 40 93 94 243 CONECT 93 92 244 CONECT 94 92 95 96 245 CONECT 95 94 246 CONECT 96 94 97 38 247 CONECT 97 96 248 CONECT 98 18 99 CONECT 99 98 100 108 249 CONECT 100 99 101 CONECT 101 100 102 104 250 CONECT 102 101 103 251 252 CONECT 103 102 253 CONECT 104 101 105 106 254 CONECT 105 104 255 CONECT 106 104 107 108 256 CONECT 107 106 257 CONECT 108 106 109 99 258 CONECT 109 108 259 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 3 CONECT 115 4 CONECT 116 4 CONECT 117 5 CONECT 118 5 CONECT 119 6 CONECT 120 6 CONECT 121 7 CONECT 122 7 CONECT 123 8 CONECT 124 8 CONECT 125 9 CONECT 126 9 CONECT 127 10 CONECT 128 10 CONECT 129 11 CONECT 130 11 CONECT 131 12 CONECT 132 12 CONECT 133 13 CONECT 134 13 CONECT 135 14 CONECT 136 14 CONECT 137 15 CONECT 138 15 CONECT 139 16 CONECT 140 16 CONECT 141 17 CONECT 142 17 CONECT 143 18 CONECT 144 19 CONECT 145 19 CONECT 146 20 CONECT 147 20 CONECT 148 21 CONECT 149 21 CONECT 150 22 CONECT 151 22 CONECT 152 23 CONECT 153 23 CONECT 154 24 CONECT 155 24 CONECT 156 25 CONECT 157 25 CONECT 158 26 CONECT 159 26 CONECT 160 27 CONECT 161 27 CONECT 162 28 CONECT 163 28 CONECT 164 29 CONECT 165 29 CONECT 166 30 CONECT 167 30 CONECT 168 31 CONECT 169 31 CONECT 170 32 CONECT 171 33 CONECT 172 33 CONECT 173 37 CONECT 174 37 CONECT 175 38 CONECT 176 40 CONECT 177 42 CONECT 178 43 CONECT 179 43 CONECT 180 44 CONECT 181 44 CONECT 182 45 CONECT 183 45 CONECT 184 46 CONECT 185 46 CONECT 186 47 CONECT 187 47 CONECT 188 48 CONECT 189 48 CONECT 190 49 CONECT 191 49 CONECT 192 50 CONECT 193 50 CONECT 194 51 CONECT 195 51 CONECT 196 52 CONECT 197 52 CONECT 198 53 CONECT 199 53 CONECT 200 54 CONECT 201 54 CONECT 202 55 CONECT 203 55 CONECT 204 56 CONECT 205 57 CONECT 206 57 CONECT 207 58 CONECT 208 58 CONECT 209 59 CONECT 210 59 CONECT 211 60 CONECT 212 60 CONECT 213 61 CONECT 214 61 CONECT 215 62 CONECT 216 63 CONECT 217 63 CONECT 218 63 CONECT 219 64 CONECT 220 66 CONECT 221 68 CONECT 222 69 CONECT 223 69 CONECT 224 70 CONECT 225 71 CONECT 226 72 CONECT 227 73 CONECT 228 74 CONECT 229 75 CONECT 230 76 CONECT 231 77 CONECT 232 77 CONECT 233 81 CONECT 234 81 CONECT 235 82 CONECT 236 84 CONECT 237 86 CONECT 238 87 CONECT 239 88 CONECT 240 89 CONECT 241 90 CONECT 242 91 CONECT 243 92 CONECT 244 93 CONECT 245 94 CONECT 246 95 CONECT 247 96 CONECT 248 97 CONECT 249 99 CONECT 250 101 CONECT 251 102 CONECT 252 102 CONECT 253 103 CONECT 254 104 CONECT 255 105 CONECT 256 106 CONECT 257 107 CONECT 258 108 CONECT 259 109 MASTER 0 0 0 0 0 0 0 0 259 0 526 0 END SMILES for NP0023861 (Fattiviracin A1)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]([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])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([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])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([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])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0023861 (Fattiviracin A1)InChI=1S/C81H150O28/c1-54(84)40-32-25-19-13-7-3-4-8-14-20-26-34-42-56(102-78-74(96)70(92)66(88)60(50-82)106-78)43-35-27-21-15-9-5-11-17-23-29-37-46-58-48-64(86)100-52-63-69(91)73(95)77(99)81(109-63)105-59(49-65(87)101-53-62-68(90)72(94)76(98)80(104-58)108-62)47-38-30-24-18-12-6-10-16-22-28-36-44-57(45-39-31-33-41-55(2)85)103-79-75(97)71(93)67(89)61(51-83)107-79/h54-63,66-85,88-99H,3-53H2,1-2H3/t54-,55+,56-,57-,58+,59-,60+,61-,62-,63-,66+,67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77-,78+,79-,80-,81-/m1/s1 3D Structure for NP0023861 (Fattiviracin A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H150O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1572.0630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1571.03136 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3R,8R,9S,10S,11R,12R,14S,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[(14R,20S)-20-hydroxy-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl]-14-[(14R,29R)-29-hydroxy-14-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3R,8R,9S,10S,11R,12R,14S,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[(14R,20S)-20-hydroxy-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl]-14-[(14R,29R)-29-hydroxy-14-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H150O28/c1-54(84)40-32-25-19-13-7-3-4-8-14-20-26-34-42-56(102-78-74(96)70(92)66(88)60(50-82)106-78)43-35-27-21-15-9-5-11-17-23-29-37-46-58-48-64(86)100-52-63-69(91)73(95)77(99)81(109-63)105-59(49-65(87)101-53-62-68(90)72(94)76(98)80(104-58)108-62)47-38-30-24-18-12-6-10-16-22-28-36-44-57(45-39-31-33-41-55(2)85)103-79-75(97)71(93)67(89)61(51-83)107-79/h54-63,66-85,88-99H,3-53H2,1-2H3/t54?,55?,56?,57?,58?,59?,60-,61+,62+,63+,66-,67+,68+,69+,70+,71-,72-,73-,74-,75+,76+,77+,78-,79+,80+,81+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YQYKMOMCJFNBBQ-MHUDNBMUSA-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 | NPA015823 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445690 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587496 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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