Showing NP-Card for Arugomycin (NP0021917)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:09:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arugomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arugomycin is found in Streptomyces and Streptomyces violaceochromogenes. Arugomycin was first documented in 1983 (PMID: 6651934). Based on a literature review very few articles have been published on 4-{[(2R,3S,4R,6S)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,10R,12S,13R,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5S,6R)-5-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyl-4-nitrooxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]Pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-oxobut-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021917 (Arugomycin)
Mrv1652307042108023D
231243 0 0 0 0 999 V2000
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62 5 1 0 0 0 0
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57 22 1 0 0 0 0
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54 28 1 0 0 0 0
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7124 1 0 0 0 0
11125 1 0 0 0 0
13126 1 6 0 0 0
15127 1 6 0 0 0
16128 1 0 0 0 0
16129 1 0 0 0 0
17130 1 1 0 0 0
19131 1 0 0 0 0
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19133 1 0 0 0 0
20134 1 6 0 0 0
22135 1 1 0 0 0
23136 1 0 0 0 0
23137 1 0 0 0 0
24138 1 6 0 0 0
25139 1 0 0 0 0
26140 1 6 0 0 0
28141 1 6 0 0 0
29142 1 0 0 0 0
29143 1 0 0 0 0
30144 1 6 0 0 0
32145 1 0 0 0 0
32146 1 0 0 0 0
32147 1 0 0 0 0
33148 1 1 0 0 0
35149 1 1 0 0 0
36150 1 0 0 0 0
36151 1 0 0 0 0
37152 1 1 0 0 0
39153 1 0 0 0 0
39154 1 0 0 0 0
39155 1 0 0 0 0
40156 1 1 0 0 0
44157 1 0 0 0 0
45158 1 0 0 0 0
48159 1 0 0 0 0
49160 1 1 0 0 0
50161 1 0 0 0 0
50162 1 0 0 0 0
50163 1 0 0 0 0
52164 1 6 0 0 0
53165 1 0 0 0 0
53166 1 0 0 0 0
53167 1 0 0 0 0
55168 1 6 0 0 0
56169 1 0 0 0 0
56170 1 0 0 0 0
56171 1 0 0 0 0
58172 1 6 0 0 0
59173 1 0 0 0 0
59174 1 0 0 0 0
59175 1 0 0 0 0
61176 1 0 0 0 0
61177 1 0 0 0 0
63178 1 0 0 0 0
63179 1 0 0 0 0
63180 1 0 0 0 0
64181 1 0 0 0 0
69182 1 0 0 0 0
70183 1 0 0 0 0
77184 1 1 0 0 0
80185 1 0 0 0 0
80186 1 0 0 0 0
80187 1 0 0 0 0
81188 1 1 0 0 0
83189 1 1 0 0 0
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85192 1 6 0 0 0
86193 1 0 0 0 0
87194 1 6 0 0 0
89195 1 6 0 0 0
90196 1 0 0 0 0
90197 1 0 0 0 0
92198 1 0 0 0 0
92199 1 0 0 0 0
92200 1 0 0 0 0
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102206 1 0 0 0 0
102207 1 0 0 0 0
102208 1 0 0 0 0
103209 1 1 0 0 0
104210 1 0 0 0 0
105211 1 1 0 0 0
106212 1 0 0 0 0
106213 1 0 0 0 0
106214 1 0 0 0 0
108215 1 1 0 0 0
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111219 1 6 0 0 0
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117227 1 0 0 0 0
117228 1 0 0 0 0
117229 1 0 0 0 0
118230 1 1 0 0 0
119231 1 0 0 0 0
M CHG 2 93 1 95 -1
M END
3D MOL for NP0021917 (Arugomycin)
RDKit 3D
231243 0 0 0 0 0 0 0 0999 V2000
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14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
46 48 1 0
40 49 1 0
49 50 1 0
49 51 1 0
33 52 1 0
52 53 1 0
52 54 1 0
26 55 1 0
55 56 1 0
55 57 1 0
20 58 1 0
58 59 1 0
58 60 1 0
13 61 1 0
61 62 1 0
62 63 1 0
62 64 1 1
9 65 1 0
65 66 2 0
65 67 1 0
67 68 2 0
68 69 1 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
72 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 6
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 1 1
93 94 2 0
93 95 1 0
91 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
100103 1 0
103104 1 0
103105 1 0
105106 1 0
105107 1 0
96108 1 0
108109 1 0
108110 1 0
87111 1 0
111112 1 0
111113 1 0
81114 1 0
114115 1 0
115116 1 0
115117 1 0
114118 1 0
118119 1 0
62 5 1 0
73 67 1 0
118 77 1 0
12 6 1 0
60 15 1 0
79 71 1 0
113 83 1 0
74 8 1 0
110 89 1 0
57 22 1 0
107 98 1 0
54 28 1 0
51 35 1 0
1120 1 0
1121 1 0
1122 1 0
5123 1 1
7124 1 0
11125 1 0
13126 1 6
15127 1 6
16128 1 0
16129 1 0
17130 1 1
19131 1 0
19132 1 0
19133 1 0
20134 1 6
22135 1 1
23136 1 0
23137 1 0
24138 1 6
25139 1 0
26140 1 6
28141 1 6
29142 1 0
29143 1 0
30144 1 6
32145 1 0
32146 1 0
32147 1 0
33148 1 1
35149 1 1
36150 1 0
36151 1 0
37152 1 1
39153 1 0
39154 1 0
39155 1 0
40156 1 1
44157 1 0
45158 1 0
48159 1 0
49160 1 1
50161 1 0
50162 1 0
50163 1 0
52164 1 6
53165 1 0
53166 1 0
53167 1 0
55168 1 6
56169 1 0
56170 1 0
56171 1 0
58172 1 6
59173 1 0
59174 1 0
59175 1 0
61176 1 0
61177 1 0
63178 1 0
63179 1 0
63180 1 0
64181 1 0
69182 1 0
70183 1 0
77184 1 1
80185 1 0
80186 1 0
80187 1 0
81188 1 1
83189 1 1
84190 1 0
84191 1 0
85192 1 6
86193 1 0
87194 1 6
89195 1 6
90196 1 0
90197 1 0
92198 1 0
92199 1 0
92200 1 0
96201 1 6
98202 1 6
99203 1 0
99204 1 0
100205 1 6
102206 1 0
102207 1 0
102208 1 0
103209 1 1
104210 1 0
105211 1 1
106212 1 0
106213 1 0
106214 1 0
108215 1 1
109216 1 0
109217 1 0
109218 1 0
111219 1 6
112220 1 0
112221 1 0
112222 1 0
114223 1 6
116224 1 0
116225 1 0
116226 1 0
117227 1 0
117228 1 0
117229 1 0
118230 1 1
119231 1 0
M CHG 2 93 1 95 -1
M END
3D SDF for NP0021917 (Arugomycin)
Mrv1652307042108023D
231243 0 0 0 0 999 V2000
1.0969 -4.8451 3.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 -5.3997 2.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -6.1449 2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -6.3799 3.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -6.7022 1.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4200 -5.5328 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 -4.6280 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -3.5240 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 -3.2391 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 -4.1513 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 -3.9396 -2.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -5.2958 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 -6.1815 -1.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3895 -5.8118 -0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -5.3699 -1.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9506 -5.8900 -1.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8820 -5.4805 -2.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9583 -6.5722 -3.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2635 -7.0667 -3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2438 -4.3079 -3.1090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1001 -3.5451 -3.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 -3.6206 -5.2546 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8448 -3.8774 -6.2108 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6556 -2.6464 -6.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7371 -2.5702 -5.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 -1.4104 -6.5679 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7466 -0.9670 -5.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 0.3802 -5.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6315 1.1948 -4.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1301 2.5436 -4.1439 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1085 3.4755 -3.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 4.5261 -4.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 2.4120 -2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5338 2.2211 -1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 2.1194 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2958 2.7661 -0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6839 2.7018 0.9635 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8393 3.4712 1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7046 4.3751 2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9864 1.2169 1.2415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3590 0.9512 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2311 0.5334 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7544 0.4011 3.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6350 0.2389 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2808 0.3210 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6897 0.0190 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2132 0.1239 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4573 -0.3777 1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 0.4072 0.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8451 -0.2340 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 0.9493 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 1.5081 -3.5746 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9616 1.2186 -2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 0.3888 -4.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -1.9950 -6.8222 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4755 -0.8805 -7.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -2.4911 -5.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -3.4006 -2.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7756 -2.8435 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 -3.9681 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 -7.5700 -0.8714 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1397 -7.5856 0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3747 -9.0442 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -7.2610 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -2.0218 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 -1.7940 -3.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1891 -1.0612 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4177 0.1171 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7262 0.4358 -3.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3991 0.9987 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1052 0.6963 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8569 -0.4914 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 -1.3759 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6797 -2.5827 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 -2.8212 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5718 -0.8272 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7061 -0.0456 1.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1019 0.8106 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 1.6115 -0.0463 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7208 2.4594 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3906 2.4259 0.9801 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1722 2.7860 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6979 4.0010 0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5330 5.0217 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4447 5.9915 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7053 6.4847 1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 5.2579 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3995 5.6997 1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 6.5809 1.1297 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0552 5.7977 1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4819 5.9380 2.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1915 7.2829 2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 4.9281 2.8348 N 0 3 0 0 0 4 0 0 0 0 0 0
-1.5302 3.9902 3.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 5.0235 1.9435 O 0 5 0 0 0 1 0 0 0 0 0 0
0.6650 5.9499 3.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3140 5.8502 4.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 4.8406 5.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1562 3.7873 6.2701 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9791 3.1269 7.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1325 2.1644 7.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 0.8780 7.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 4.1025 8.4426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5004 4.1040 9.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 5.4831 7.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1512 6.1764 8.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 5.4231 6.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 7.2620 3.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8151 7.1814 3.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 7.5542 2.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4393 3.8211 0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3479 2.9349 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 3.7893 1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0533 1.5405 2.2113 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5352 2.3319 3.2936 N 0 0 1 0 0 0 0 0 0 0 0 0
5.7245 1.5500 4.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5360 3.0276 4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3096 0.8435 2.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0067 -0.0060 3.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -5.5893 4.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 -4.3285 3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 -4.0048 4.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 -7.2318 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0497 -4.7995 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -3.3274 -3.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 -6.1314 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1579 -5.4702 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -5.4830 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -6.9883 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 -5.2988 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 -7.9189 -4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 -6.2323 -3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 -7.4536 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 -4.7411 -3.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9653 -4.4459 -5.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 -4.5564 -5.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5118 -4.4369 -7.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -2.8490 -7.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5808 -1.9958 -4.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 -0.6932 -7.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 0.8469 -6.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 1.4528 -5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2871 0.6774 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5004 2.9169 -5.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9604 4.9944 -4.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7874 5.2310 -4.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9164 4.0499 -5.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 3.4260 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 2.8515 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 3.8090 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 2.1719 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9352 2.9976 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8796 5.0842 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6266 3.7619 3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 4.9719 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 1.0169 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2392 -0.0824 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6645 0.6353 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2610 -0.1338 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 -0.4876 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 -0.1156 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8902 -1.3505 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9053 0.0767 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 2.1308 -4.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 0.3950 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 0.9231 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 2.1693 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 -2.7607 -7.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 -0.2725 -8.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 -1.2883 -7.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -0.2254 -6.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 -2.5109 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -1.9164 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -2.4948 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6164 -3.5364 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 -8.2569 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 -7.9821 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3325 -9.4360 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -9.0393 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -9.6140 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -7.9017 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 0.0824 -3.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5995 1.9313 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5665 -0.6658 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0157 3.1825 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0399 1.7913 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6284 2.9486 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0308 3.1805 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 4.4696 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4487 5.6298 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1816 4.6443 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 6.8339 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 5.8961 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 5.5070 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3899 6.9300 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 4.7438 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 6.2617 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 7.6909 3.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 8.0260 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 7.1554 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 5.1610 3.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 4.2930 4.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 4.1047 6.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 2.9133 5.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 2.5962 6.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 0.7483 8.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 0.6396 6.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 0.2035 8.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 3.8318 8.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 3.5428 9.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 6.0663 8.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 6.4348 7.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 5.5543 8.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 7.1195 8.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 8.0989 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 7.9156 3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 6.1999 3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 7.5325 5.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 3.3295 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 2.9840 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 3.1457 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 1.8497 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 0.7806 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 2.2295 4.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 1.0117 4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 0.8021 3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1586 2.3555 4.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1223 3.7503 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9734 3.6776 4.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1465 1.5315 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6402 -0.7547 3.7539 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
40 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
33 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
26 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
20 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
13 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 1 0 0 0
9 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
72 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 6 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 1 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
91 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
100103 1 0 0 0 0
103104 1 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
96108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
87111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
81114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
115117 1 0 0 0 0
114118 1 0 0 0 0
118119 1 0 0 0 0
62 5 1 0 0 0 0
73 67 1 0 0 0 0
118 77 1 0 0 0 0
12 6 1 0 0 0 0
60 15 1 0 0 0 0
79 71 1 0 0 0 0
113 83 1 0 0 0 0
74 8 1 0 0 0 0
110 89 1 0 0 0 0
57 22 1 0 0 0 0
107 98 1 0 0 0 0
54 28 1 0 0 0 0
51 35 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
5123 1 1 0 0 0
7124 1 0 0 0 0
11125 1 0 0 0 0
13126 1 6 0 0 0
15127 1 6 0 0 0
16128 1 0 0 0 0
16129 1 0 0 0 0
17130 1 1 0 0 0
19131 1 0 0 0 0
19132 1 0 0 0 0
19133 1 0 0 0 0
20134 1 6 0 0 0
22135 1 1 0 0 0
23136 1 0 0 0 0
23137 1 0 0 0 0
24138 1 6 0 0 0
25139 1 0 0 0 0
26140 1 6 0 0 0
28141 1 6 0 0 0
29142 1 0 0 0 0
29143 1 0 0 0 0
30144 1 6 0 0 0
32145 1 0 0 0 0
32146 1 0 0 0 0
32147 1 0 0 0 0
33148 1 1 0 0 0
35149 1 1 0 0 0
36150 1 0 0 0 0
36151 1 0 0 0 0
37152 1 1 0 0 0
39153 1 0 0 0 0
39154 1 0 0 0 0
39155 1 0 0 0 0
40156 1 1 0 0 0
44157 1 0 0 0 0
45158 1 0 0 0 0
48159 1 0 0 0 0
49160 1 1 0 0 0
50161 1 0 0 0 0
50162 1 0 0 0 0
50163 1 0 0 0 0
52164 1 6 0 0 0
53165 1 0 0 0 0
53166 1 0 0 0 0
53167 1 0 0 0 0
55168 1 6 0 0 0
56169 1 0 0 0 0
56170 1 0 0 0 0
56171 1 0 0 0 0
58172 1 6 0 0 0
59173 1 0 0 0 0
59174 1 0 0 0 0
59175 1 0 0 0 0
61176 1 0 0 0 0
61177 1 0 0 0 0
63178 1 0 0 0 0
63179 1 0 0 0 0
63180 1 0 0 0 0
64181 1 0 0 0 0
69182 1 0 0 0 0
70183 1 0 0 0 0
77184 1 1 0 0 0
80185 1 0 0 0 0
80186 1 0 0 0 0
80187 1 0 0 0 0
81188 1 1 0 0 0
83189 1 1 0 0 0
84190 1 0 0 0 0
84191 1 0 0 0 0
85192 1 6 0 0 0
86193 1 0 0 0 0
87194 1 6 0 0 0
89195 1 6 0 0 0
90196 1 0 0 0 0
90197 1 0 0 0 0
92198 1 0 0 0 0
92199 1 0 0 0 0
92200 1 0 0 0 0
96201 1 6 0 0 0
98202 1 6 0 0 0
99203 1 0 0 0 0
99204 1 0 0 0 0
100205 1 6 0 0 0
102206 1 0 0 0 0
102207 1 0 0 0 0
102208 1 0 0 0 0
103209 1 1 0 0 0
104210 1 0 0 0 0
105211 1 1 0 0 0
106212 1 0 0 0 0
106213 1 0 0 0 0
106214 1 0 0 0 0
108215 1 1 0 0 0
109216 1 0 0 0 0
109217 1 0 0 0 0
109218 1 0 0 0 0
111219 1 6 0 0 0
112220 1 0 0 0 0
112221 1 0 0 0 0
112222 1 0 0 0 0
114223 1 6 0 0 0
116224 1 0 0 0 0
116225 1 0 0 0 0
116226 1 0 0 0 0
117227 1 0 0 0 0
117228 1 0 0 0 0
117229 1 0 0 0 0
118230 1 1 0 0 0
119231 1 0 0 0 0
M CHG 2 93 1 95 -1
M END
> <DATABASE_ID>
NP0021917
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@]1([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]4([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]5([H])C6=C(O[H])C7=C(C([H])=C6[C@@]([H])(C(=O)OC([H])([H])[H])[C@](O[H])(C([H])([H])[H])C5([H])[H])C(=O)C5=C6O[C@@]8([H])O[C@](C6=C([H])C(O[H])=C5C7=O)(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C7([H])[H])[C@@]([N+]([O-])=O)(C([H])([H])[H])C6([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]8([H])O[H])O[C@]4([H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H112N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,83-85,89,91,93,95H,22-29H2,1-17H3,(H,86,87)/b19-18+/t30-,31+,32-,33+,34+,35+,36+,41+,42-,43-,44+,45-,46+,47+,50-,51-,52-,53-,54-,55+,56-,61-,62+,63+,67+,68-,69+,70-,71-,72-,74+,75-,77-,78+,79-,80-/m0/s1
> <INCHI_KEY>
MWGPOKWHXRTZII-IBBNRVHVSA-N
> <FORMULA>
C80H112N2O37
> <MOLECULAR_WEIGHT>
1693.753
> <EXACT_MASS>
1692.694392554
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
169.61598633772658
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,6S)-6-{[(2S,3S,4S,6S)-6-{[(1S,10R,12S,13R,21S,22R,23R,24S)-10-{[(2R,4S,5S,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-5-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
3.834530812942078
> <ALOGPS_LOGS>
-4.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.61545988891802
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.044454897553956
> <JCHEM_PKA_STRONGEST_BASIC>
6.6763768024362244
> <JCHEM_POLAR_SURFACE_AREA>
496.63000000000017
> <JCHEM_REFRACTIVITY>
397.57439999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,6S)-6-{[(2S,3S,4S,6S)-6-{[(1S,10R,12S,13R,21S,22R,23R,24S)-10-{[(2R,4S,5S,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-5-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021917 (Arugomycin)
RDKit 3D
231243 0 0 0 0 0 0 0 0999 V2000
1.0969 -4.8451 3.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 -5.3997 2.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -6.1449 2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -6.3799 3.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -6.7022 1.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4200 -5.5328 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 -4.6280 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -3.5240 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 -3.2391 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 -4.1513 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 -3.9396 -2.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -5.2958 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 -6.1815 -1.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3895 -5.8118 -0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -5.3699 -1.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9506 -5.8900 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -5.4805 -2.4325 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9583 -6.5722 -3.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2635 -7.0667 -3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2438 -4.3079 -3.1090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1001 -3.5451 -3.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 -3.6206 -5.2546 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8448 -3.8774 -6.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6556 -2.6464 -6.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7371 -2.5702 -5.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 -1.4104 -6.5679 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7466 -0.9670 -5.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 0.3802 -5.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6315 1.1948 -4.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 2.5436 -4.1439 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1085 3.4755 -3.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 4.5261 -4.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 2.4120 -2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5338 2.2211 -1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8798 2.1194 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2958 2.7661 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 2.7018 0.9635 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8393 3.4712 1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7046 4.3751 2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9864 1.2169 1.2415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3590 0.9512 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2311 0.5334 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7544 0.4011 3.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6350 0.2389 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2808 0.3210 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6897 0.0190 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2132 0.1239 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4573 -0.3777 1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 0.4072 0.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8451 -0.2340 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 0.9493 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 1.5081 -3.5746 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9616 1.2186 -2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 0.3888 -4.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -1.9950 -6.8222 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4755 -0.8805 -7.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -2.4911 -5.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -3.4006 -2.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7756 -2.8435 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 -3.9681 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 -7.5700 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1397 -7.5856 0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3747 -9.0442 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -7.2610 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -2.0218 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 -1.7940 -3.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1891 -1.0612 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4177 0.1171 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7262 0.4358 -3.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3991 0.9987 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1052 0.6963 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8569 -0.4914 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 -1.3759 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6797 -2.5827 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 -2.8212 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5718 -0.8272 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7061 -0.0456 1.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1019 0.8106 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 1.6115 -0.0463 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7208 2.4594 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3906 2.4259 0.9801 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1722 2.7860 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6979 4.0010 0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5330 5.0217 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 5.9915 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7053 6.4847 1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 5.2579 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3995 5.6997 1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 6.5809 1.1297 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0552 5.7977 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 5.9380 2.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1915 7.2829 2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 4.9281 2.8348 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.5302 3.9902 3.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 5.0235 1.9435 O 0 0 0 0 0 1 0 0 0 0 0 0
0.6650 5.9499 3.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3140 5.8502 4.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 4.8406 5.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1562 3.7873 6.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 3.1269 7.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1325 2.1644 7.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 0.8780 7.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 4.1025 8.4426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5004 4.1040 9.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 5.4831 7.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1512 6.1764 8.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 5.4231 6.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 7.2620 3.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8151 7.1814 3.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 7.5542 2.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4393 3.8211 0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3479 2.9349 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 3.7893 1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0533 1.5405 2.2113 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5352 2.3319 3.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7245 1.5500 4.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5360 3.0276 4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3096 0.8435 2.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0067 -0.0060 3.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -5.5893 4.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 -4.3285 3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 -4.0048 4.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 -7.2318 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0497 -4.7995 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -3.3274 -3.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 -6.1314 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1579 -5.4702 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -5.4830 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2097 6.0663 8.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2361 7.1195 8.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 8.0989 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 7.9156 3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 6.1999 3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 7.5325 5.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 3.3295 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 2.9840 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 3.1457 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 1.8497 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 0.7806 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 2.2295 4.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 1.0117 4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6402 -0.7547 3.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
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93 94 2 0
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100101 1 0
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103104 1 0
103105 1 0
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105107 1 0
96108 1 0
108109 1 0
108110 1 0
87111 1 0
111112 1 0
111113 1 0
81114 1 0
114115 1 0
115116 1 0
115117 1 0
114118 1 0
118119 1 0
62 5 1 0
73 67 1 0
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12 6 1 0
60 15 1 0
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57 22 1 0
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54 28 1 0
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1120 1 0
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5123 1 1
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20134 1 6
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40156 1 1
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50162 1 0
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53165 1 0
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56169 1 0
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56171 1 0
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61176 1 0
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77184 1 1
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83189 1 1
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89195 1 6
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92200 1 0
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104210 1 0
105211 1 1
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111219 1 6
112220 1 0
112221 1 0
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114223 1 6
116224 1 0
116225 1 0
116226 1 0
117227 1 0
117228 1 0
117229 1 0
118230 1 1
119231 1 0
M CHG 2 93 1 95 -1
M END
PDB for NP0021917 (Arugomycin)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 1.097 -4.845 3.756 0.00 0.00 C+0 HETATM 2 O UNK 0 1.599 -5.400 2.541 0.00 0.00 O+0 HETATM 3 C UNK 0 2.743 -6.145 2.444 0.00 0.00 C+0 HETATM 4 O UNK 0 3.423 -6.380 3.463 0.00 0.00 O+0 HETATM 5 C UNK 0 3.220 -6.702 1.122 0.00 0.00 C+0 HETATM 6 C UNK 0 3.420 -5.533 0.244 0.00 0.00 C+0 HETATM 7 C UNK 0 4.449 -4.628 0.625 0.00 0.00 C+0 HETATM 8 C UNK 0 4.648 -3.524 -0.158 0.00 0.00 C+0 HETATM 9 C UNK 0 3.914 -3.239 -1.291 0.00 0.00 C+0 HETATM 10 C UNK 0 2.911 -4.151 -1.638 0.00 0.00 C+0 HETATM 11 O UNK 0 2.154 -3.940 -2.736 0.00 0.00 O+0 HETATM 12 C UNK 0 2.684 -5.296 -0.847 0.00 0.00 C+0 HETATM 13 C UNK 0 1.569 -6.181 -1.281 0.00 0.00 C+0 HETATM 14 O UNK 0 0.390 -5.812 -0.615 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.585 -5.370 -1.510 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.951 -5.890 -1.280 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.882 -5.481 -2.433 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.958 -6.572 -3.323 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.263 -7.067 -3.374 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.244 -4.308 -3.109 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.100 -3.545 -3.911 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.745 -3.621 -5.255 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.845 -3.877 -6.211 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.656 -2.646 -6.622 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.737 -2.570 -5.730 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.813 -1.410 -6.568 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.747 -0.967 -5.286 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.457 0.380 -5.074 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.632 1.195 -4.599 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.130 2.544 -4.144 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.109 3.475 -3.907 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.962 4.526 -4.818 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.130 2.412 -2.999 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.534 2.221 -1.837 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.880 2.119 -0.640 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.296 2.766 -0.470 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.684 2.702 0.964 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.839 3.471 1.136 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.705 4.375 2.184 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.986 1.217 1.242 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.359 0.951 0.934 0.00 0.00 O+0 HETATM 42 C UNK 0 -8.231 0.533 1.929 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.754 0.401 3.104 0.00 0.00 O+0 HETATM 44 C UNK 0 -9.635 0.239 1.738 0.00 0.00 C+0 HETATM 45 C UNK 0 -10.281 0.321 0.582 0.00 0.00 C+0 HETATM 46 C UNK 0 -11.690 0.019 0.424 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.213 0.124 -0.708 0.00 0.00 O+0 HETATM 48 O UNK 0 -12.457 -0.378 1.490 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.072 0.407 0.372 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.845 -0.234 -0.756 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.877 0.949 0.051 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.024 1.508 -3.575 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.962 1.219 -2.561 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.454 0.389 -4.170 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.352 -1.995 -6.822 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.476 -0.881 -7.321 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.993 -2.491 -5.618 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.630 -3.401 -2.071 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.776 -2.844 -1.222 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.653 -3.968 -1.290 0.00 0.00 O+0 HETATM 61 C UNK 0 1.926 -7.570 -0.871 0.00 0.00 C+0 HETATM 62 C UNK 0 2.140 -7.586 0.628 0.00 0.00 C+0 HETATM 63 C UNK 0 2.375 -9.044 1.062 0.00 0.00 C+0 HETATM 64 O UNK 0 0.887 -7.261 1.192 0.00 0.00 O+0 HETATM 65 C UNK 0 4.152 -2.022 -2.066 0.00 0.00 C+0 HETATM 66 O UNK 0 3.481 -1.794 -3.080 0.00 0.00 O+0 HETATM 67 C UNK 0 5.189 -1.061 -1.646 0.00 0.00 C+0 HETATM 68 C UNK 0 5.418 0.117 -2.318 0.00 0.00 C+0 HETATM 69 O UNK 0 4.726 0.436 -3.439 0.00 0.00 O+0 HETATM 70 C UNK 0 6.399 0.999 -1.813 0.00 0.00 C+0 HETATM 71 C UNK 0 7.105 0.696 -0.691 0.00 0.00 C+0 HETATM 72 C UNK 0 6.857 -0.491 -0.044 0.00 0.00 C+0 HETATM 73 C UNK 0 5.905 -1.376 -0.507 0.00 0.00 C+0 HETATM 74 C UNK 0 5.680 -2.583 0.268 0.00 0.00 C+0 HETATM 75 O UNK 0 6.358 -2.821 1.296 0.00 0.00 O+0 HETATM 76 O UNK 0 7.572 -0.827 1.106 0.00 0.00 O+0 HETATM 77 C UNK 0 8.706 -0.046 1.480 0.00 0.00 C+0 HETATM 78 O UNK 0 9.102 0.811 0.479 0.00 0.00 O+0 HETATM 79 C UNK 0 8.110 1.611 -0.046 0.00 0.00 C+0 HETATM 80 C UNK 0 8.721 2.459 -1.131 0.00 0.00 C+0 HETATM 81 C UNK 0 7.391 2.426 0.980 0.00 0.00 C+0 HETATM 82 O UNK 0 6.172 2.786 0.502 0.00 0.00 O+0 HETATM 83 C UNK 0 5.698 4.001 0.798 0.00 0.00 C+0 HETATM 84 C UNK 0 5.533 5.022 -0.297 0.00 0.00 C+0 HETATM 85 C UNK 0 4.445 5.992 0.224 0.00 0.00 C+0 HETATM 86 O UNK 0 4.705 6.485 1.460 0.00 0.00 O+0 HETATM 87 C UNK 0 3.075 5.258 0.242 0.00 0.00 C+0 HETATM 88 O UNK 0 2.400 5.700 1.339 0.00 0.00 O+0 HETATM 89 C UNK 0 1.357 6.581 1.130 0.00 0.00 C+0 HETATM 90 C UNK 0 0.055 5.798 1.269 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.482 5.938 2.685 0.00 0.00 C+0 HETATM 92 C UNK 0 -1.192 7.283 2.815 0.00 0.00 C+0 HETATM 93 N UNK 0 -1.470 4.928 2.835 0.00 0.00 N+1 HETATM 94 O UNK 0 -1.530 3.990 3.606 0.00 0.00 O+0 HETATM 95 O UNK 0 -2.559 5.024 1.944 0.00 0.00 O-1 HETATM 96 C UNK 0 0.665 5.950 3.635 0.00 0.00 C+0 HETATM 97 O UNK 0 0.314 5.850 4.970 0.00 0.00 O+0 HETATM 98 C UNK 0 0.981 4.841 5.645 0.00 0.00 C+0 HETATM 99 C UNK 0 0.156 3.787 6.270 0.00 0.00 C+0 HETATM 100 C UNK 0 0.979 3.127 7.391 0.00 0.00 C+0 HETATM 101 O UNK 0 0.133 2.164 7.938 0.00 0.00 O+0 HETATM 102 C UNK 0 0.606 0.878 7.786 0.00 0.00 C+0 HETATM 103 C UNK 0 1.357 4.103 8.443 0.00 0.00 C+0 HETATM 104 O UNK 0 0.500 4.104 9.533 0.00 0.00 O+0 HETATM 105 C UNK 0 1.474 5.483 7.855 0.00 0.00 C+0 HETATM 106 C UNK 0 0.151 6.176 8.009 0.00 0.00 C+0 HETATM 107 O UNK 0 1.835 5.423 6.555 0.00 0.00 O+0 HETATM 108 C UNK 0 1.420 7.262 3.374 0.00 0.00 C+0 HETATM 109 C UNK 0 2.815 7.181 3.969 0.00 0.00 C+0 HETATM 110 O UNK 0 1.457 7.554 2.069 0.00 0.00 O+0 HETATM 111 C UNK 0 3.439 3.821 0.433 0.00 0.00 C+0 HETATM 112 C UNK 0 2.348 2.935 0.935 0.00 0.00 C+0 HETATM 113 O UNK 0 4.447 3.789 1.429 0.00 0.00 O+0 HETATM 114 C UNK 0 7.053 1.541 2.211 0.00 0.00 C+0 HETATM 115 N UNK 0 6.535 2.332 3.294 0.00 0.00 N+0 HETATM 116 C UNK 0 5.724 1.550 4.206 0.00 0.00 C+0 HETATM 117 C UNK 0 7.536 3.028 4.058 0.00 0.00 C+0 HETATM 118 C UNK 0 8.310 0.844 2.673 0.00 0.00 C+0 HETATM 119 O UNK 0 8.007 -0.006 3.710 0.00 0.00 O+0 HETATM 120 H UNK 0 0.873 -5.589 4.524 0.00 0.00 H+0 HETATM 121 H UNK 0 0.131 -4.329 3.480 0.00 0.00 H+0 HETATM 122 H UNK 0 1.753 -4.005 4.122 0.00 0.00 H+0 HETATM 123 H UNK 0 4.190 -7.232 1.284 0.00 0.00 H+0 HETATM 124 H UNK 0 5.050 -4.800 1.491 0.00 0.00 H+0 HETATM 125 H UNK 0 2.046 -3.327 -3.443 0.00 0.00 H+0 HETATM 126 H UNK 0 1.443 -6.131 -2.378 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.158 -5.470 -2.502 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.338 -5.483 -0.322 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.020 -6.988 -1.208 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.879 -5.299 -2.016 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.346 -7.919 -4.072 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.931 -6.232 -3.658 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.574 -7.454 -2.361 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.473 -4.741 -3.794 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.965 -4.446 -5.343 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.581 -4.556 -5.677 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.512 -4.437 -7.120 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.018 -2.849 -7.656 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.581 -1.996 -4.962 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.856 -0.693 -7.372 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.201 0.847 -6.074 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.296 1.453 -5.493 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.287 0.677 -3.918 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.500 2.917 -5.008 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.960 4.994 -4.686 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.787 5.231 -4.848 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.916 4.050 -5.839 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.563 3.426 -3.026 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.318 2.852 0.098 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.245 3.809 -0.862 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.966 2.172 -1.089 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.935 2.998 1.694 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.880 5.084 2.049 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.627 3.762 3.111 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.638 4.972 2.276 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.781 1.017 2.293 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.239 -0.082 2.590 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.665 0.635 -0.267 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.261 -0.134 2.454 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.774 -0.488 1.064 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.382 -0.116 -1.732 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.890 -1.351 -0.547 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.905 0.077 -0.672 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.532 2.131 -4.384 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.184 0.395 -1.872 0.00 0.00 H+0 HETATM 166 H UNK 0 0.003 0.923 -3.068 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.727 2.169 -2.042 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.481 -2.761 -7.576 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.117 -0.273 -8.016 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.665 -1.288 -7.956 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.108 -0.225 -6.520 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.143 -2.511 -2.561 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.191 -1.916 -1.710 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.387 -2.495 -0.230 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.616 -3.536 -1.135 0.00 0.00 H+0 HETATM 176 H UNK 0 1.053 -8.257 -1.050 0.00 0.00 H+0 HETATM 177 H UNK 0 2.798 -7.982 -1.421 0.00 0.00 H+0 HETATM 178 H UNK 0 3.333 -9.436 0.703 0.00 0.00 H+0 HETATM 179 H UNK 0 2.278 -9.039 2.177 0.00 0.00 H+0 HETATM 180 H UNK 0 1.505 -9.614 0.675 0.00 0.00 H+0 HETATM 181 H UNK 0 0.589 -7.902 1.865 0.00 0.00 H+0 HETATM 182 H UNK 0 4.054 0.082 -3.995 0.00 0.00 H+0 HETATM 183 H UNK 0 6.599 1.931 -2.318 0.00 0.00 H+0 HETATM 184 H UNK 0 9.566 -0.666 1.754 0.00 0.00 H+0 HETATM 185 H UNK 0 8.016 3.183 -1.588 0.00 0.00 H+0 HETATM 186 H UNK 0 9.040 1.791 -1.958 0.00 0.00 H+0 HETATM 187 H UNK 0 9.628 2.949 -0.725 0.00 0.00 H+0 HETATM 188 H UNK 0 8.031 3.180 1.420 0.00 0.00 H+0 HETATM 189 H UNK 0 6.376 4.470 1.532 0.00 0.00 H+0 HETATM 190 H UNK 0 6.449 5.630 -0.341 0.00 0.00 H+0 HETATM 191 H UNK 0 5.182 4.644 -1.246 0.00 0.00 H+0 HETATM 192 H UNK 0 4.328 6.834 -0.479 0.00 0.00 H+0 HETATM 193 H UNK 0 5.086 5.896 2.120 0.00 0.00 H+0 HETATM 194 H UNK 0 2.576 5.507 -0.723 0.00 0.00 H+0 HETATM 195 H UNK 0 1.390 6.930 0.089 0.00 0.00 H+0 HETATM 196 H UNK 0 0.148 4.744 1.035 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.679 6.262 0.588 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.049 7.691 3.841 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.828 8.026 2.096 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.292 7.155 2.697 0.00 0.00 H+0 HETATM 201 H UNK 0 1.385 5.161 3.326 0.00 0.00 H+0 HETATM 202 H UNK 0 1.684 4.293 4.921 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.788 4.105 6.733 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.011 2.913 5.565 0.00 0.00 H+0 HETATM 205 H UNK 0 1.854 2.596 6.957 0.00 0.00 H+0 HETATM 206 H UNK 0 1.573 0.748 8.268 0.00 0.00 H+0 HETATM 207 H UNK 0 0.654 0.640 6.695 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.130 0.204 8.294 0.00 0.00 H+0 HETATM 209 H UNK 0 2.362 3.832 8.829 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.297 3.543 9.370 0.00 0.00 H+0 HETATM 211 H UNK 0 2.210 6.066 8.481 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.360 6.435 7.078 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.578 5.554 8.607 0.00 0.00 H+0 HETATM 214 H UNK 0 0.236 7.120 8.595 0.00 0.00 H+0 HETATM 215 H UNK 0 0.925 8.099 3.923 0.00 0.00 H+0 HETATM 216 H UNK 0 3.434 7.916 3.410 0.00 0.00 H+0 HETATM 217 H UNK 0 3.286 6.200 3.829 0.00 0.00 H+0 HETATM 218 H UNK 0 2.800 7.532 5.029 0.00 0.00 H+0 HETATM 219 H UNK 0 3.855 3.329 -0.484 0.00 0.00 H+0 HETATM 220 H UNK 0 1.508 2.984 0.202 0.00 0.00 H+0 HETATM 221 H UNK 0 2.000 3.146 1.963 0.00 0.00 H+0 HETATM 222 H UNK 0 2.654 1.850 0.917 0.00 0.00 H+0 HETATM 223 H UNK 0 6.313 0.781 1.940 0.00 0.00 H+0 HETATM 224 H UNK 0 4.954 2.229 4.644 0.00 0.00 H+0 HETATM 225 H UNK 0 6.323 1.012 4.949 0.00 0.00 H+0 HETATM 226 H UNK 0 5.159 0.802 3.609 0.00 0.00 H+0 HETATM 227 H UNK 0 8.159 2.356 4.669 0.00 0.00 H+0 HETATM 228 H UNK 0 8.122 3.750 3.448 0.00 0.00 H+0 HETATM 229 H UNK 0 6.973 3.678 4.786 0.00 0.00 H+0 HETATM 230 H UNK 0 9.146 1.532 2.859 0.00 0.00 H+0 HETATM 231 H UNK 0 8.640 -0.755 3.754 0.00 0.00 H+0 CONECT 1 2 120 121 122 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 62 123 CONECT 6 5 7 12 CONECT 7 6 8 124 CONECT 8 7 9 74 CONECT 9 8 10 65 CONECT 10 9 11 12 CONECT 11 10 125 CONECT 12 10 13 6 CONECT 13 12 14 61 126 CONECT 14 13 15 CONECT 15 14 16 60 127 CONECT 16 15 17 128 129 CONECT 17 16 18 20 130 CONECT 18 17 19 CONECT 19 18 131 132 133 CONECT 20 17 21 58 134 CONECT 21 20 22 CONECT 22 21 23 57 135 CONECT 23 22 24 136 137 CONECT 24 23 25 26 138 CONECT 25 24 139 CONECT 26 24 27 55 140 CONECT 27 26 28 CONECT 28 27 29 54 141 CONECT 29 28 30 142 143 CONECT 30 29 31 33 144 CONECT 31 30 32 CONECT 32 31 145 146 147 CONECT 33 30 34 52 148 CONECT 34 33 35 CONECT 35 34 36 51 149 CONECT 36 35 37 150 151 CONECT 37 36 38 40 152 CONECT 38 37 39 CONECT 39 38 153 154 155 CONECT 40 37 41 49 156 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 157 CONECT 45 44 46 158 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 159 CONECT 49 40 50 51 160 CONECT 50 49 161 162 163 CONECT 51 49 35 CONECT 52 33 53 54 164 CONECT 53 52 165 166 167 CONECT 54 52 28 CONECT 55 26 56 57 168 CONECT 56 55 169 170 171 CONECT 57 55 22 CONECT 58 20 59 60 172 CONECT 59 58 173 174 175 CONECT 60 58 15 CONECT 61 13 62 176 177 CONECT 62 61 63 64 5 CONECT 63 62 178 179 180 CONECT 64 62 181 CONECT 65 9 66 67 CONECT 66 65 CONECT 67 65 68 73 CONECT 68 67 69 70 CONECT 69 68 182 CONECT 70 68 71 183 CONECT 71 70 72 79 CONECT 72 71 73 76 CONECT 73 72 74 67 CONECT 74 73 75 8 CONECT 75 74 CONECT 76 72 77 CONECT 77 76 78 118 184 CONECT 78 77 79 CONECT 79 78 80 81 71 CONECT 80 79 185 186 187 CONECT 81 79 82 114 188 CONECT 82 81 83 CONECT 83 82 84 113 189 CONECT 84 83 85 190 191 CONECT 85 84 86 87 192 CONECT 86 85 193 CONECT 87 85 88 111 194 CONECT 88 87 89 CONECT 89 88 90 110 195 CONECT 90 89 91 196 197 CONECT 91 90 92 93 96 CONECT 92 91 198 199 200 CONECT 93 91 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 91 97 108 201 CONECT 97 96 98 CONECT 98 97 99 107 202 CONECT 99 98 100 203 204 CONECT 100 99 101 103 205 CONECT 101 100 102 CONECT 102 101 206 207 208 CONECT 103 100 104 105 209 CONECT 104 103 210 CONECT 105 103 106 107 211 CONECT 106 105 212 213 214 CONECT 107 105 98 CONECT 108 96 109 110 215 CONECT 109 108 216 217 218 CONECT 110 108 89 CONECT 111 87 112 113 219 CONECT 112 111 220 221 222 CONECT 113 111 83 CONECT 114 81 115 118 223 CONECT 115 114 116 117 CONECT 116 115 224 225 226 CONECT 117 115 227 228 229 CONECT 118 114 119 77 230 CONECT 119 118 231 CONECT 120 1 CONECT 121 1 CONECT 122 1 CONECT 123 5 CONECT 124 7 CONECT 125 11 CONECT 126 13 CONECT 127 15 CONECT 128 16 CONECT 129 16 CONECT 130 17 CONECT 131 19 CONECT 132 19 CONECT 133 19 CONECT 134 20 CONECT 135 22 CONECT 136 23 CONECT 137 23 CONECT 138 24 CONECT 139 25 CONECT 140 26 CONECT 141 28 CONECT 142 29 CONECT 143 29 CONECT 144 30 CONECT 145 32 CONECT 146 32 CONECT 147 32 CONECT 148 33 CONECT 149 35 CONECT 150 36 CONECT 151 36 CONECT 152 37 CONECT 153 39 CONECT 154 39 CONECT 155 39 CONECT 156 40 CONECT 157 44 CONECT 158 45 CONECT 159 48 CONECT 160 49 CONECT 161 50 CONECT 162 50 CONECT 163 50 CONECT 164 52 CONECT 165 53 CONECT 166 53 CONECT 167 53 CONECT 168 55 CONECT 169 56 CONECT 170 56 CONECT 171 56 CONECT 172 58 CONECT 173 59 CONECT 174 59 CONECT 175 59 CONECT 176 61 CONECT 177 61 CONECT 178 63 CONECT 179 63 CONECT 180 63 CONECT 181 64 CONECT 182 69 CONECT 183 70 CONECT 184 77 CONECT 185 80 CONECT 186 80 CONECT 187 80 CONECT 188 81 CONECT 189 83 CONECT 190 84 CONECT 191 84 CONECT 192 85 CONECT 193 86 CONECT 194 87 CONECT 195 89 CONECT 196 90 CONECT 197 90 CONECT 198 92 CONECT 199 92 CONECT 200 92 CONECT 201 96 CONECT 202 98 CONECT 203 99 CONECT 204 99 CONECT 205 100 CONECT 206 102 CONECT 207 102 CONECT 208 102 CONECT 209 103 CONECT 210 104 CONECT 211 105 CONECT 212 106 CONECT 213 106 CONECT 214 106 CONECT 215 108 CONECT 216 109 CONECT 217 109 CONECT 218 109 CONECT 219 111 CONECT 220 112 CONECT 221 112 CONECT 222 112 CONECT 223 114 CONECT 224 116 CONECT 225 116 CONECT 226 116 CONECT 227 117 CONECT 228 117 CONECT 229 117 CONECT 230 118 CONECT 231 119 MASTER 0 0 0 0 0 0 0 0 231 0 486 0 END SMILES for NP0021917 (Arugomycin)[H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@]1([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@]4([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]5([H])C6=C(O[H])C7=C(C([H])=C6[C@@]([H])(C(=O)OC([H])([H])[H])[C@](O[H])(C([H])([H])[H])C5([H])[H])C(=O)C5=C6O[C@@]8([H])O[C@](C6=C([H])C(O[H])=C5C7=O)(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C7([H])[H])[C@@]([N+]([O-])=O)(C([H])([H])[H])C6([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]8([H])O[H])O[C@]4([H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H] INCHI for NP0021917 (Arugomycin)InChI=1S/C80H112N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,83-85,89,91,93,95H,22-29H2,1-17H3,(H,86,87)/b19-18+/t30-,31+,32-,33+,34+,35+,36+,41+,42-,43-,44+,45-,46+,47+,50-,51-,52-,53-,54-,55+,56-,61-,62+,63+,67+,68-,69+,70-,71-,72-,74+,75-,77-,78+,79-,80-/m0/s1 3D Structure for NP0021917 (Arugomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H112N2O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1693.7530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1692.69439 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3S,4R,6S)-6-{[(2S,3S,4S,6S)-6-{[(1S,10R,12S,13R,21S,22R,23R,24S)-10-{[(2R,4S,5S,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-5-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,6S)-6-{[(2S,3S,4S,6S)-6-{[(1S,10R,12S,13R,21S,22R,23R,24S)-10-{[(2R,4S,5S,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-5-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-(methoxycarbonyl)-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-{[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]1C[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@]2(C)[N+]([O-])=O)O[C@@H]2[C@H](C)O[C@H](C[C@@H]2O)O[C@H]2[C@@H]([C@@H](O)[C@H]3OC4=C5C(=O)C6=CC7=C([C@@H](C[C@](C)(O)[C@@H]7C(=O)OC)O[C@H]7C[C@H](OC)[C@@H](O[C@H]8C[C@@H](O)[C@@H](O[C@H]9C[C@@H](OC)[C@@H](O[C@H]%10C[C@@H](OC)[C@@H](OC(=O)\C=C\C(O)=O)[C@@H](C)O%10)[C@@H](C)O9)[C@@H](C)O8)[C@@H](C)O7)C(O)=C6C(=O)C5=C(O)C=C4[C@]2(C)O3)N(C)C)O[C@@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H112N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,83-85,89,91,93,95H,22-29H2,1-17H3,(H,86,87)/b19-18+/t30-,31+,32-,33+,34+,35+,36+,41+,42-,43-,44+,45-,46+,47+,50-,51-,52-,53-,54-,55+,56-,61-,62+,63+,67+,68-,69+,70-,71-,72-,74+,75-,77-,78+,79-,80-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MWGPOKWHXRTZII-IBBNRVHVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA020929 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443043 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589043 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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