Showing NP-Card for neamphamide D (NP0037155)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:08:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037155 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | neamphamide D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | neamphamide D is found in Neamphius huxleyi. neamphamide D was first documented in 2012 (Tran, T. D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037155 (neamphamide D)
Mrv1652306202122083D
233235 0 0 0 0 999 V2000
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2116 1 0 0 0 0
2117 1 0 0 0 0
3118 1 6 0 0 0
5122 1 0 0 0 0
5123 1 0 0 0 0
6124 1 1 0 0 0
8128 1 1 0 0 0
10130 1 6 0 0 0
11131 1 0 0 0 0
11132 1 0 0 0 0
11133 1 0 0 0 0
14134 1 0 0 0 0
15135 1 1 0 0 0
16136 1 0 0 0 0
16137 1 0 0 0 0
18138 1 0 0 0 0
18139 1 0 0 0 0
22140 1 0 0 0 0
23141 1 6 0 0 0
24142 1 0 0 0 0
24143 1 0 0 0 0
25144 1 0 0 0 0
25145 1 0 0 0 0
26146 1 0 0 0 0
26147 1 0 0 0 0
27148 1 0 0 0 0
31152 1 1 0 0 0
33154 1 6 0 0 0
37156 1 0 0 0 0
38157 1 6 0 0 0
41158 1 0 0 0 0
42159 1 1 0 0 0
30150 1 0 0 0 0
30151 1 0 0 0 0
29149 1 0 0 0 0
32153 1 0 0 0 0
34155 1 0 0 0 0
106224 1 6 0 0 0
107225 1 0 0 0 0
107226 1 0 0 0 0
107227 1 0 0 0 0
108228 1 1 0 0 0
109229 1 0 0 0 0
109230 1 0 0 0 0
109231 1 0 0 0 0
111232 1 0 0 0 0
111233 1 0 0 0 0
7125 1 0 0 0 0
7126 1 0 0 0 0
7127 1 0 0 0 0
104220 1 1 0 0 0
45160 1 0 0 0 0
46161 1 1 0 0 0
52167 1 0 0 0 0
53168 1 1 0 0 0
54169 1 0 0 0 0
54170 1 0 0 0 0
47162 1 6 0 0 0
49166 1 0 0 0 0
48163 1 0 0 0 0
48164 1 0 0 0 0
48165 1 0 0 0 0
105221 1 0 0 0 0
105222 1 0 0 0 0
105223 1 0 0 0 0
9129 1 0 0 0 0
55171 1 0 0 0 0
55172 1 0 0 0 0
56173 1 0 0 0 0
56174 1 0 0 0 0
57175 1 0 0 0 0
60177 1 0 0 0 0
60178 1 0 0 0 0
59176 1 0 0 0 0
63179 1 0 0 0 0
64180 1 6 0 0 0
65181 1 0 0 0 0
65182 1 0 0 0 0
72190 1 0 0 0 0
72191 1 0 0 0 0
72192 1 0 0 0 0
66183 1 1 0 0 0
67184 1 0 0 0 0
67185 1 0 0 0 0
67186 1 0 0 0 0
68187 1 0 0 0 0
68188 1 0 0 0 0
68189 1 0 0 0 0
73193 1 6 0 0 0
81200 1 0 0 0 0
82201 1 1 0 0 0
96211 1 0 0 0 0
96212 1 0 0 0 0
97213 1 0 0 0 0
97214 1 0 0 0 0
98215 1 0 0 0 0
98216 1 0 0 0 0
99217 1 0 0 0 0
99218 1 0 0 0 0
100219 1 6 0 0 0
83202 1 6 0 0 0
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85204 1 0 0 0 0
85205 1 0 0 0 0
90208 1 0 0 0 0
74194 1 0 0 0 0
74195 1 0 0 0 0
75196 1 0 0 0 0
75197 1 0 0 0 0
77198 1 0 0 0 0
77199 1 0 0 0 0
4119 1 0 0 0 0
4120 1 0 0 0 0
4121 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
1115 1 0 0 0 0
M END
3D MOL for NP0037155 (neamphamide D)
RDKit 3D
233235 0 0 0 0 0 0 0 0999 V2000
-0.5055 -3.8332 2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3115 2.3530 0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0758 3.4754 -0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1804 4.6470 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 4.0112 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 1.1480 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 0.6473 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 0.5662 1.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 0.9403 3.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6860 0.8541 3.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 1.3457 4.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8825 2.5308 2.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.5346 2.2514 3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 3.3675 3.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 2.2047 4.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 1.0607 4.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8662 1.5334 5.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 1.8512 6.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2547 2.1479 7.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9235 3.0293 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 -0.0259 5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.3068 6.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -1.3675 5.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -2.3142 5.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -1.8953 4.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6514 -3.3152 4.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 -3.8980 4.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 -2.9495 4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6731 0.5253 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0034 0.4601 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5804 1.5339 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 2.6934 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4497 3.7224 2.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9872 -2.5220 -1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
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92 86 2 0
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95100 1 0
96 97 1 0
97 98 1 0
98 99 1 0
100101 1 0
110112 2 0
101103 1 0
10 11 1 0
101102 2 0
6 7 1 0
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23 24 1 0
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42104 1 0
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76 78 2 0
43 44 2 0
3 4 1 0
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100 99 1 0
23 22 1 0
87206 1 0
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91209 1 0
92210 1 0
2116 1 0
2117 1 0
3118 1 6
5122 1 0
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6124 1 1
8128 1 1
10130 1 6
11131 1 0
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15135 1 1
16136 1 0
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18138 1 0
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22140 1 0
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31152 1 1
33154 1 6
37156 1 0
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41158 1 0
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34155 1 0
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109230 1 0
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111232 1 0
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49166 1 0
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105221 1 0
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9129 1 0
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60177 1 0
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59176 1 0
63179 1 0
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65181 1 0
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75197 1 0
77198 1 0
77199 1 0
4119 1 0
4120 1 0
4121 1 0
1113 1 0
1114 1 0
1115 1 0
M END
3D SDF for NP0037155 (neamphamide D)
Mrv1652306202122083D
233235 0 0 0 0 999 V2000
-0.5055 -3.8332 2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 -3.9595 2.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8373 -3.0877 1.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6719 -3.5804 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 -3.1037 2.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8856 -1.9320 2.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1276 -1.7938 4.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9771 -0.5562 2.1516 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6591 -0.0765 1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7717 -0.5500 0.8271 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2107 -1.0323 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8209 0.8706 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0948 1.8425 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 1.1053 -1.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2607 0.2003 -2.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3816 -0.7496 -2.5757 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6528 -0.0588 -3.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5495 -0.8869 -3.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9194 1.1238 -2.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7625 0.9414 -3.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 0.3897 -4.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3092 2.1900 -3.6365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 2.9831 -4.8330 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2932 3.7107 -5.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.2919 4.1451 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4749 4.0002 -1.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8118 3.9406 -4.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1280 4.2372 -6.0488 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1627 1.0073 -4.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 0.5626 -4.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3383 1.4482 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9819 1.9843 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 2.3530 0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0758 3.4754 -0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1804 4.6470 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 4.0112 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 1.1480 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 0.6473 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 0.5662 1.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 0.9403 3.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6860 0.8541 3.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3623 1.3457 4.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5529 2.8583 4.4884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8390 3.5335 3.2375 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 3.3804 2.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 2.5308 2.7660 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9817 4.1634 1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 2.2514 3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 3.3675 3.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 2.2047 4.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 1.0607 4.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8662 1.5334 5.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8312 1.8512 6.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2547 2.1479 7.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9235 3.0293 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 -0.0259 5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.3068 6.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -1.3675 5.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -2.3142 5.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -1.8953 4.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6514 -3.3152 4.8163 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9861 -3.8980 4.3526 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1306 -2.9495 4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7949 -3.1040 5.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4054 -2.0496 3.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -1.8282 2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9558 -1.6285 2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2162 -2.0119 0.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2594 0.4372 -2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6731 0.5253 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0034 0.4601 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5804 1.5339 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 2.6934 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4497 3.7224 2.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5384 2.7970 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 1.7149 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 -3.3336 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5809 -3.5213 -0.8970 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.0276 -5.0976 -2.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3048 -4.3705 -3.4413 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0558 -3.0525 -3.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9872 -2.5220 -1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5569 -2.1062 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0057 -2.4298 -0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 -1.3089 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 -0.7669 -2.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3272 -1.6150 -2.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 1.8306 -7.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0235 2.0369 -8.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 2.9645 -6.8703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6720 3.2827 -7.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 4.2600 -6.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 4.6371 -5.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
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20 21 2 0 0 0 0
82 93 1 0 0 0 0
106108 1 0 0 0 0
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108110 1 0 0 0 0
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108109 1 0 0 0 0
92 86 2 0 0 0 0
110111 1 0 0 0 0
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100101 1 0 0 0 0
110112 2 0 0 0 0
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101102 2 0 0 0 0
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82 83 1 0 0 0 0
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91209 1 0 0 0 0
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10130 1 6 0 0 0
11131 1 0 0 0 0
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11133 1 0 0 0 0
14134 1 0 0 0 0
15135 1 1 0 0 0
16136 1 0 0 0 0
16137 1 0 0 0 0
18138 1 0 0 0 0
18139 1 0 0 0 0
22140 1 0 0 0 0
23141 1 6 0 0 0
24142 1 0 0 0 0
24143 1 0 0 0 0
25144 1 0 0 0 0
25145 1 0 0 0 0
26146 1 0 0 0 0
26147 1 0 0 0 0
27148 1 0 0 0 0
31152 1 1 0 0 0
33154 1 6 0 0 0
37156 1 0 0 0 0
38157 1 6 0 0 0
41158 1 0 0 0 0
42159 1 1 0 0 0
30150 1 0 0 0 0
30151 1 0 0 0 0
29149 1 0 0 0 0
32153 1 0 0 0 0
34155 1 0 0 0 0
106224 1 6 0 0 0
107225 1 0 0 0 0
107226 1 0 0 0 0
107227 1 0 0 0 0
108228 1 1 0 0 0
109229 1 0 0 0 0
109230 1 0 0 0 0
109231 1 0 0 0 0
111232 1 0 0 0 0
111233 1 0 0 0 0
7125 1 0 0 0 0
7126 1 0 0 0 0
7127 1 0 0 0 0
104220 1 1 0 0 0
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46161 1 1 0 0 0
52167 1 0 0 0 0
53168 1 1 0 0 0
54169 1 0 0 0 0
54170 1 0 0 0 0
47162 1 6 0 0 0
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48163 1 0 0 0 0
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48165 1 0 0 0 0
105221 1 0 0 0 0
105222 1 0 0 0 0
105223 1 0 0 0 0
9129 1 0 0 0 0
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56173 1 0 0 0 0
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60177 1 0 0 0 0
60178 1 0 0 0 0
59176 1 0 0 0 0
63179 1 0 0 0 0
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65182 1 0 0 0 0
72190 1 0 0 0 0
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72192 1 0 0 0 0
66183 1 1 0 0 0
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68189 1 0 0 0 0
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100219 1 6 0 0 0
83202 1 6 0 0 0
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85205 1 0 0 0 0
90208 1 0 0 0 0
74194 1 0 0 0 0
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4119 1 0 0 0 0
4120 1 0 0 0 0
4121 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
1115 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037155
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H121N19O21/c1-13-34(4)31-35(5)55(96)38(8)60(100)84-45(32-50(74)95)62(102)82-43(18-16-27-80-71(76)77)56(97)57(98)67(107)86-51(36(6)37(7)59(75)99)64(104)88-53-40(10)112-70(110)48-20-14-15-29-91(48)69(109)54(58(111-12)41-21-23-42(93)24-22-41)89-63(103)47(25-26-49(73)94)90(11)68(108)46(30-33(2)3)85-61(101)44(19-17-28-81-72(78)79)83-65(105)52(39(9)92)87-66(53)106/h21-24,33-40,43-48,51-58,92-93,96-98H,13-20,25-32H2,1-12H3,(H2,73,94)(H2,74,95)(H2,75,99)(H,82,102)(H,83,105)(H,84,100)(H,85,101)(H,86,107)(H,87,106)(H,88,104)(H,89,103)(H4,76,77,80)(H4,78,79,81)/t34-,35-,36+,37-,38-,39-,40-,43+,44-,45+,46+,47+,48+,51+,52-,53-,54-,55-,56-,57-,58-/m1/s1
> <INCHI_KEY>
NEHMZKRNSNLPQP-XCMUBOCLSA-N
> <FORMULA>
C72H121N19O21
> <MOLECULAR_WEIGHT>
1588.872
> <EXACT_MASS>
1587.898441992
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
233
> <JCHEM_AVERAGE_POLARIZABILITY>
162.47878447189697
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R)-N-[(3R,4R,7R,10R,13S,16S,19R,25aS)-10-(3-carbamimidamidopropyl)-16-(2-carbamoylethyl)-7-[(1R)-1-hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3,15-dimethyl-13-(2-methylpropyl)-1,5,8,11,14,17,20-heptaoxo-tetracosahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-2-[(2R,3R,4S)-7-carbamimidamido-4-[(2S)-3-carbamoyl-2-[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanamido]propanamido]-2,3-dihydroxyheptanamido]-3,4-dimethylpentanediamide
> <JCHEM_LOGP>
-7.176883397311559
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.58872148353265
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.461367575317148
> <JCHEM_PKA_STRONGEST_BASIC>
11.939398433135413
> <JCHEM_POLAR_SURFACE_AREA>
663.1700000000001
> <JCHEM_REFRACTIVITY>
421.11710000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-N-[(3R,4R,7R,10R,13S,16S,19R,25aS)-10-(3-carbamimidamidopropyl)-16-(2-carbamoylethyl)-7-[(1R)-1-hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3,15-dimethyl-13-(2-methylpropyl)-1,5,8,11,14,17,20-heptaoxo-hexadecahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-2-[(2R,3R,4S)-7-carbamimidamido-4-[(2S)-3-carbamoyl-2-[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanamido]propanamido]-2,3-dihydroxyheptanamido]-3,4-dimethylpentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037155 (neamphamide D)
RDKit 3D
233235 0 0 0 0 0 0 0 0999 V2000
-0.5055 -3.8332 2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 -3.9595 2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8856 -1.9320 2.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1276 -1.7938 4.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2107 -1.0323 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0948 1.8425 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2607 0.2003 -2.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3115 2.3530 0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0758 3.4754 -0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1123 4.0112 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 1.1480 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 0.6473 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 0.5662 1.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 0.9403 3.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3623 1.3457 4.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9817 4.1634 1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 2.2514 3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 3.3675 3.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 2.2047 4.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 1.0607 4.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8662 1.5334 5.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 1.8512 6.6830 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2547 2.1479 7.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9235 3.0293 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 -0.0259 5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.3068 6.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -1.3675 5.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -2.3142 5.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -1.8953 4.3211 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6514 -3.3152 4.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 -3.8980 4.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 -2.9495 4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7949 -3.1040 5.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4054 -2.0496 3.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -1.8282 2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9558 -1.6285 2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 -1.9683 2.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 -2.0119 0.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2594 0.4372 -2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6731 0.5253 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0034 0.4601 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5804 1.5339 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 2.6934 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4497 3.7224 2.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5384 2.7970 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 1.7149 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 -3.3336 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 -4.3415 0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1416 -4.9096 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 -5.0976 -2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0558 -3.0525 -3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 -2.5220 -1.8140 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0010 -1.3089 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6282 2.9645 -6.8703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6720 3.2827 -7.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2287 4.9313 -7.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0037155 (neamphamide D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.505 -3.833 2.409 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.011 -3.959 2.605 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.837 -3.088 1.634 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.672 -3.580 0.190 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.341 -3.104 2.010 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.886 -1.932 2.870 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.128 -1.794 4.195 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.977 -0.556 2.152 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.659 -0.077 1.887 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.772 -0.550 0.827 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.211 -1.032 1.012 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.821 0.871 0.280 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.095 1.843 0.994 0.00 0.00 O+0 HETATM 14 N UNK 0 -5.602 1.105 -1.042 0.00 0.00 N+0 HETATM 15 C UNK 0 -5.261 0.200 -2.146 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.382 -0.750 -2.576 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.653 -0.059 -3.020 0.00 0.00 C+0 HETATM 18 N UNK 0 -8.550 -0.887 -3.632 0.00 0.00 N+0 HETATM 19 O UNK 0 -7.919 1.124 -2.846 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.763 0.941 -3.415 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.030 0.390 -4.237 0.00 0.00 O+0 HETATM 22 N UNK 0 -5.309 2.190 -3.636 0.00 0.00 N+0 HETATM 23 C UNK 0 -5.031 2.983 -4.833 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.293 3.711 -5.351 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.266 4.351 -4.344 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.746 5.494 -3.471 0.00 0.00 C+0 HETATM 27 N UNK 0 -5.911 5.057 -2.378 0.00 0.00 N+0 HETATM 28 C UNK 0 -6.222 4.418 -1.239 0.00 0.00 C+0 HETATM 29 N UNK 0 -5.292 4.145 -0.388 0.00 0.00 N+0 HETATM 30 N UNK 0 -7.475 4.000 -1.056 0.00 0.00 N+0 HETATM 31 C UNK 0 -3.812 3.941 -4.690 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.827 3.449 -3.760 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.128 4.237 -6.049 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.167 5.286 -5.850 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.458 2.968 -6.610 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.908 2.349 -7.568 0.00 0.00 O+0 HETATM 37 N UNK 0 -1.327 2.619 -5.920 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.449 1.498 -6.226 0.00 0.00 C+0 HETATM 39 C UNK 0 0.163 1.007 -4.888 0.00 0.00 C+0 HETATM 40 O UNK 0 1.303 0.563 -4.787 0.00 0.00 O+0 HETATM 41 N UNK 0 -0.719 1.038 -3.831 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.334 0.741 -2.451 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.338 1.448 -1.529 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.536 1.517 -1.824 0.00 0.00 O+0 HETATM 45 N UNK 0 -0.982 1.984 -0.338 0.00 0.00 N+0 HETATM 46 C UNK 0 0.312 2.353 0.245 0.00 0.00 C+0 HETATM 47 C UNK 0 1.076 3.475 -0.494 0.00 0.00 C+0 HETATM 48 C UNK 0 0.180 4.647 -0.887 0.00 0.00 C+0 HETATM 49 O UNK 0 2.112 4.011 0.349 0.00 0.00 O+0 HETATM 50 C UNK 0 1.237 1.148 0.476 0.00 0.00 C+0 HETATM 51 O UNK 0 1.864 0.647 -0.461 0.00 0.00 O+0 HETATM 52 N UNK 0 1.370 0.566 1.696 0.00 0.00 N+0 HETATM 53 C UNK 0 0.840 0.940 3.007 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.686 0.854 3.063 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.362 1.346 4.345 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.553 2.858 4.488 0.00 0.00 C+0 HETATM 57 N UNK 0 -1.839 3.534 3.237 0.00 0.00 N+0 HETATM 58 C UNK 0 -2.958 3.380 2.500 0.00 0.00 C+0 HETATM 59 N UNK 0 -3.882 2.531 2.766 0.00 0.00 N+0 HETATM 60 N UNK 0 -2.982 4.163 1.411 0.00 0.00 N+0 HETATM 61 C UNK 0 1.535 2.251 3.458 0.00 0.00 C+0 HETATM 62 O UNK 0 1.177 3.368 3.060 0.00 0.00 O+0 HETATM 63 N UNK 0 2.666 2.205 4.228 0.00 0.00 N+0 HETATM 64 C UNK 0 3.555 1.061 4.511 0.00 0.00 C+0 HETATM 65 C UNK 0 4.866 1.533 5.172 0.00 0.00 C+0 HETATM 66 C UNK 0 4.831 1.851 6.683 0.00 0.00 C+0 HETATM 67 C UNK 0 6.255 2.148 7.170 0.00 0.00 C+0 HETATM 68 C UNK 0 3.924 3.029 7.035 0.00 0.00 C+0 HETATM 69 C UNK 0 2.833 -0.026 5.346 0.00 0.00 C+0 HETATM 70 O UNK 0 1.997 0.307 6.194 0.00 0.00 O+0 HETATM 71 N UNK 0 3.071 -1.367 5.053 0.00 0.00 N+0 HETATM 72 C UNK 0 2.030 -2.314 5.445 0.00 0.00 C+0 HETATM 73 C UNK 0 4.264 -1.895 4.321 0.00 0.00 C+0 HETATM 74 C UNK 0 4.651 -3.315 4.816 0.00 0.00 C+0 HETATM 75 C UNK 0 5.986 -3.898 4.353 0.00 0.00 C+0 HETATM 76 C UNK 0 7.131 -2.950 4.595 0.00 0.00 C+0 HETATM 77 N UNK 0 7.795 -3.104 5.769 0.00 0.00 N+0 HETATM 78 O UNK 0 7.405 -2.050 3.807 0.00 0.00 O+0 HETATM 79 C UNK 0 4.051 -1.828 2.782 0.00 0.00 C+0 HETATM 80 O UNK 0 2.956 -1.629 2.262 0.00 0.00 O+0 HETATM 81 N UNK 0 5.195 -1.968 2.040 0.00 0.00 N+0 HETATM 82 C UNK 0 5.216 -2.012 0.560 0.00 0.00 C+0 HETATM 83 C UNK 0 5.012 -0.626 -0.094 0.00 0.00 C+0 HETATM 84 O UNK 0 5.610 -0.668 -1.409 0.00 0.00 O+0 HETATM 85 C UNK 0 5.259 0.437 -2.239 0.00 0.00 C+0 HETATM 86 C UNK 0 5.673 0.525 0.676 0.00 0.00 C+0 HETATM 87 C UNK 0 7.003 0.460 1.121 0.00 0.00 C+0 HETATM 88 C UNK 0 7.580 1.534 1.804 0.00 0.00 C+0 HETATM 89 C UNK 0 6.846 2.693 2.014 0.00 0.00 C+0 HETATM 90 O UNK 0 7.450 3.722 2.674 0.00 0.00 O+0 HETATM 91 C UNK 0 5.538 2.797 1.559 0.00 0.00 C+0 HETATM 92 C UNK 0 4.958 1.715 0.895 0.00 0.00 C+0 HETATM 93 C UNK 0 4.472 -3.334 0.149 0.00 0.00 C+0 HETATM 94 O UNK 0 4.784 -4.341 0.822 0.00 0.00 O+0 HETATM 95 N UNK 0 3.581 -3.521 -0.897 0.00 0.00 N+0 HETATM 96 C UNK 0 3.142 -4.910 -1.107 0.00 0.00 C+0 HETATM 97 C UNK 0 2.028 -5.098 -2.131 0.00 0.00 C+0 HETATM 98 C UNK 0 2.305 -4.370 -3.441 0.00 0.00 C+0 HETATM 99 C UNK 0 3.056 -3.053 -3.252 0.00 0.00 C+0 HETATM 100 C UNK 0 2.987 -2.522 -1.814 0.00 0.00 C+0 HETATM 101 C UNK 0 1.557 -2.106 -1.408 0.00 0.00 C+0 HETATM 102 O UNK 0 1.006 -2.430 -0.363 0.00 0.00 O+0 HETATM 103 O UNK 0 1.001 -1.309 -2.367 0.00 0.00 O+0 HETATM 104 C UNK 0 -0.312 -0.767 -2.088 0.00 0.00 C+0 HETATM 105 C UNK 0 -1.327 -1.615 -2.849 0.00 0.00 C+0 HETATM 106 C UNK 0 0.642 1.831 -7.285 0.00 0.00 C+0 HETATM 107 C UNK 0 0.024 2.037 -8.676 0.00 0.00 C+0 HETATM 108 C UNK 0 1.628 2.965 -6.870 0.00 0.00 C+0 HETATM 109 C UNK 0 2.672 3.283 -7.943 0.00 0.00 C+0 HETATM 110 C UNK 0 0.930 4.260 -6.479 0.00 0.00 C+0 HETATM 111 N UNK 0 1.103 4.637 -5.179 0.00 0.00 N+0 HETATM 112 O UNK 0 0.229 4.931 -7.230 0.00 0.00 O+0 HETATM 113 H UNK 0 -0.188 -4.253 1.450 0.00 0.00 H+0 HETATM 114 H UNK 0 0.021 -4.382 3.196 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.187 -2.787 2.455 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.234 -3.681 3.639 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.297 -5.013 2.499 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.445 -2.069 1.671 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.630 -3.525 -0.135 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.008 -4.617 0.084 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.257 -2.961 -0.498 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.559 -4.039 2.546 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.950 -3.164 1.101 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.913 -2.212 3.141 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.595 -1.032 4.828 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.146 -2.737 4.751 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.084 -1.504 4.044 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.447 0.147 2.853 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.605 0.819 2.303 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.257 -1.185 0.103 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.691 -0.526 1.857 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.247 -2.110 1.197 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.823 -0.826 0.129 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.499 2.099 -1.222 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.415 -0.401 -1.793 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.646 -1.433 -1.764 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.032 -1.375 -3.407 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.425 -0.490 -3.950 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.371 -1.866 -3.810 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.029 2.513 -2.997 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.773 2.252 -5.608 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.013 4.463 -6.098 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.884 2.965 -5.902 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.092 4.763 -4.941 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.725 3.569 -3.734 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.597 6.053 -3.063 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.187 6.203 -4.092 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.952 5.389 -2.386 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.752 3.611 0.374 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.215 4.184 -1.713 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.719 3.425 -0.258 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.130 4.899 -4.276 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.310 3.012 -3.026 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.849 4.602 -6.787 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.531 5.244 -6.600 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.154 3.166 -5.074 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.075 0.677 -6.598 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.694 1.294 -4.008 0.00 0.00 H+0 HETATM 159 H UNK 0 0.653 1.186 -2.327 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.794 2.336 0.168 0.00 0.00 H+0 HETATM 161 H UNK 0 0.035 2.764 1.210 0.00 0.00 H+0 HETATM 162 H UNK 0 1.567 3.093 -1.395 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.310 5.075 -0.006 0.00 0.00 H+0 HETATM 164 H UNK 0 0.779 5.449 -1.332 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.585 4.353 -1.610 0.00 0.00 H+0 HETATM 166 H UNK 0 1.744 4.141 1.249 0.00 0.00 H+0 HETATM 167 H UNK 0 1.918 -0.299 1.675 0.00 0.00 H+0 HETATM 168 H UNK 0 1.177 0.140 3.661 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.158 1.312 2.197 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.939 -0.211 2.957 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.358 0.887 4.382 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.832 0.960 5.224 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.352 3.061 5.212 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.647 3.297 4.921 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.093 4.125 2.897 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.631 2.626 2.062 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.770 4.139 0.755 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.450 5.019 1.387 0.00 0.00 H+0 HETATM 179 H UNK 0 3.019 3.126 4.451 0.00 0.00 H+0 HETATM 180 H UNK 0 3.791 0.655 3.525 0.00 0.00 H+0 HETATM 181 H UNK 0 5.627 0.760 5.017 0.00 0.00 H+0 HETATM 182 H UNK 0 5.236 2.417 4.636 0.00 0.00 H+0 HETATM 183 H UNK 0 4.482 0.968 7.231 0.00 0.00 H+0 HETATM 184 H UNK 0 6.918 1.298 6.976 0.00 0.00 H+0 HETATM 185 H UNK 0 6.672 3.027 6.667 0.00 0.00 H+0 HETATM 186 H UNK 0 6.266 2.337 8.249 0.00 0.00 H+0 HETATM 187 H UNK 0 4.194 3.924 6.464 0.00 0.00 H+0 HETATM 188 H UNK 0 4.002 3.275 8.100 0.00 0.00 H+0 HETATM 189 H UNK 0 2.873 2.801 6.839 0.00 0.00 H+0 HETATM 190 H UNK 0 1.799 -2.966 4.598 0.00 0.00 H+0 HETATM 191 H UNK 0 2.383 -2.907 6.293 0.00 0.00 H+0 HETATM 192 H UNK 0 1.105 -1.809 5.738 0.00 0.00 H+0 HETATM 193 H UNK 0 5.082 -1.211 4.551 0.00 0.00 H+0 HETATM 194 H UNK 0 3.872 -4.031 4.527 0.00 0.00 H+0 HETATM 195 H UNK 0 4.669 -3.297 5.915 0.00 0.00 H+0 HETATM 196 H UNK 0 5.965 -4.157 3.290 0.00 0.00 H+0 HETATM 197 H UNK 0 6.174 -4.837 4.887 0.00 0.00 H+0 HETATM 198 H UNK 0 7.591 -3.840 6.431 0.00 0.00 H+0 HETATM 199 H UNK 0 8.565 -2.477 5.970 0.00 0.00 H+0 HETATM 200 H UNK 0 6.103 -1.948 2.503 0.00 0.00 H+0 HETATM 201 H UNK 0 6.259 -2.285 0.331 0.00 0.00 H+0 HETATM 202 H UNK 0 3.942 -0.435 -0.164 0.00 0.00 H+0 HETATM 203 H UNK 0 5.791 1.340 -1.927 0.00 0.00 H+0 HETATM 204 H UNK 0 4.179 0.612 -2.237 0.00 0.00 H+0 HETATM 205 H UNK 0 5.570 0.201 -3.260 0.00 0.00 H+0 HETATM 206 H UNK 0 7.609 -0.425 0.938 0.00 0.00 H+0 HETATM 207 H UNK 0 8.607 1.468 2.154 0.00 0.00 H+0 HETATM 208 H UNK 0 6.873 4.502 2.615 0.00 0.00 H+0 HETATM 209 H UNK 0 4.955 3.702 1.700 0.00 0.00 H+0 HETATM 210 H UNK 0 3.942 1.820 0.525 0.00 0.00 H+0 HETATM 211 H UNK 0 4.026 -5.478 -1.424 0.00 0.00 H+0 HETATM 212 H UNK 0 2.816 -5.329 -0.147 0.00 0.00 H+0 HETATM 213 H UNK 0 1.875 -6.166 -2.325 0.00 0.00 H+0 HETATM 214 H UNK 0 1.082 -4.736 -1.711 0.00 0.00 H+0 HETATM 215 H UNK 0 1.352 -4.186 -3.953 0.00 0.00 H+0 HETATM 216 H UNK 0 2.888 -5.017 -4.109 0.00 0.00 H+0 HETATM 217 H UNK 0 2.684 -2.313 -3.971 0.00 0.00 H+0 HETATM 218 H UNK 0 4.111 -3.217 -3.509 0.00 0.00 H+0 HETATM 219 H UNK 0 3.565 -1.615 -1.780 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.532 -0.862 -1.017 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.347 -1.260 -2.688 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.271 -2.658 -2.519 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.116 -1.627 -3.924 0.00 0.00 H+0 HETATM 224 H UNK 0 1.258 0.924 -7.381 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.677 1.229 -8.911 0.00 0.00 H+0 HETATM 226 H UNK 0 0.792 2.021 -9.455 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.513 2.986 -8.755 0.00 0.00 H+0 HETATM 228 H UNK 0 2.190 2.608 -5.998 0.00 0.00 H+0 HETATM 229 H UNK 0 3.425 3.975 -7.548 0.00 0.00 H+0 HETATM 230 H UNK 0 3.189 2.374 -8.268 0.00 0.00 H+0 HETATM 231 H UNK 0 2.227 3.764 -8.820 0.00 0.00 H+0 HETATM 232 H UNK 0 1.688 4.133 -4.525 0.00 0.00 H+0 HETATM 233 H UNK 0 0.636 5.479 -4.863 0.00 0.00 H+0 CONECT 1 2 113 114 115 CONECT 2 3 1 116 117 CONECT 3 2 5 4 118 CONECT 4 3 119 120 121 CONECT 5 3 6 122 123 CONECT 6 5 8 7 124 CONECT 7 6 125 126 127 CONECT 8 9 6 10 128 CONECT 9 8 129 CONECT 10 8 11 12 130 CONECT 11 10 131 132 133 CONECT 12 13 14 10 CONECT 13 12 CONECT 14 12 15 134 CONECT 15 14 20 16 135 CONECT 16 15 17 136 137 CONECT 17 16 19 18 CONECT 18 17 138 139 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 140 CONECT 23 31 24 22 141 CONECT 24 23 25 142 143 CONECT 25 24 26 144 145 CONECT 26 27 25 146 147 CONECT 27 26 28 148 CONECT 28 27 30 29 CONECT 29 28 149 CONECT 30 28 150 151 CONECT 31 23 33 32 152 CONECT 32 31 153 CONECT 33 31 35 34 154 CONECT 34 33 155 CONECT 35 33 37 36 CONECT 36 35 CONECT 37 35 38 156 CONECT 38 37 39 106 157 CONECT 39 40 38 41 CONECT 40 39 CONECT 41 39 42 158 CONECT 42 43 104 41 159 CONECT 43 42 45 44 CONECT 44 43 CONECT 45 43 46 160 CONECT 46 50 47 45 161 CONECT 47 46 49 48 162 CONECT 48 47 163 164 165 CONECT 49 47 166 CONECT 50 46 52 51 CONECT 51 50 CONECT 52 50 53 167 CONECT 53 52 54 61 168 CONECT 54 53 55 169 170 CONECT 55 54 56 171 172 CONECT 56 55 57 173 174 CONECT 57 56 58 175 CONECT 58 57 60 59 CONECT 59 58 176 CONECT 60 58 177 178 CONECT 61 53 62 63 CONECT 62 61 CONECT 63 61 64 179 CONECT 64 63 65 69 180 CONECT 65 64 66 181 182 CONECT 66 65 67 68 183 CONECT 67 66 184 185 186 CONECT 68 66 187 188 189 CONECT 69 64 71 70 CONECT 70 69 CONECT 71 69 72 73 CONECT 72 71 190 191 192 CONECT 73 71 79 74 193 CONECT 74 73 75 194 195 CONECT 75 74 76 196 197 CONECT 76 75 77 78 CONECT 77 76 198 199 CONECT 78 76 CONECT 79 73 80 81 CONECT 80 79 CONECT 81 79 82 200 CONECT 82 93 83 81 201 CONECT 83 82 86 84 202 CONECT 84 83 85 CONECT 85 84 203 204 205 CONECT 86 92 83 87 CONECT 87 88 86 206 CONECT 88 89 87 207 CONECT 89 88 91 90 CONECT 90 89 208 CONECT 91 89 92 209 CONECT 92 91 86 210 CONECT 93 82 95 94 CONECT 94 93 CONECT 95 93 96 100 CONECT 96 95 97 211 212 CONECT 97 96 98 213 214 CONECT 98 97 99 215 216 CONECT 99 98 100 217 218 CONECT 100 95 101 99 219 CONECT 101 100 103 102 CONECT 102 101 CONECT 103 101 104 CONECT 104 105 42 103 220 CONECT 105 104 221 222 223 CONECT 106 38 107 108 224 CONECT 107 106 225 226 227 CONECT 108 106 110 109 228 CONECT 109 108 229 230 231 CONECT 110 108 111 112 CONECT 111 110 232 233 CONECT 112 110 CONECT 113 1 CONECT 114 1 CONECT 115 1 CONECT 116 2 CONECT 117 2 CONECT 118 3 CONECT 119 4 CONECT 120 4 CONECT 121 4 CONECT 122 5 CONECT 123 5 CONECT 124 6 CONECT 125 7 CONECT 126 7 CONECT 127 7 CONECT 128 8 CONECT 129 9 CONECT 130 10 CONECT 131 11 CONECT 132 11 CONECT 133 11 CONECT 134 14 CONECT 135 15 CONECT 136 16 CONECT 137 16 CONECT 138 18 CONECT 139 18 CONECT 140 22 CONECT 141 23 CONECT 142 24 CONECT 143 24 CONECT 144 25 CONECT 145 25 CONECT 146 26 CONECT 147 26 CONECT 148 27 CONECT 149 29 CONECT 150 30 CONECT 151 30 CONECT 152 31 CONECT 153 32 CONECT 154 33 CONECT 155 34 CONECT 156 37 CONECT 157 38 CONECT 158 41 CONECT 159 42 CONECT 160 45 CONECT 161 46 CONECT 162 47 CONECT 163 48 CONECT 164 48 CONECT 165 48 CONECT 166 49 CONECT 167 52 CONECT 168 53 CONECT 169 54 CONECT 170 54 CONECT 171 55 CONECT 172 55 CONECT 173 56 CONECT 174 56 CONECT 175 57 CONECT 176 59 CONECT 177 60 CONECT 178 60 CONECT 179 63 CONECT 180 64 CONECT 181 65 CONECT 182 65 CONECT 183 66 CONECT 184 67 CONECT 185 67 CONECT 186 67 CONECT 187 68 CONECT 188 68 CONECT 189 68 CONECT 190 72 CONECT 191 72 CONECT 192 72 CONECT 193 73 CONECT 194 74 CONECT 195 74 CONECT 196 75 CONECT 197 75 CONECT 198 77 CONECT 199 77 CONECT 200 81 CONECT 201 82 CONECT 202 83 CONECT 203 85 CONECT 204 85 CONECT 205 85 CONECT 206 87 CONECT 207 88 CONECT 208 90 CONECT 209 91 CONECT 210 92 CONECT 211 96 CONECT 212 96 CONECT 213 97 CONECT 214 97 CONECT 215 98 CONECT 216 98 CONECT 217 99 CONECT 218 99 CONECT 219 100 CONECT 220 104 CONECT 221 105 CONECT 222 105 CONECT 223 105 CONECT 224 106 CONECT 225 107 CONECT 226 107 CONECT 227 107 CONECT 228 108 CONECT 229 109 CONECT 230 109 CONECT 231 109 CONECT 232 111 CONECT 233 111 MASTER 0 0 0 0 0 0 0 0 233 0 470 0 END SMILES for NP0037155 (neamphamide D)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0037155 (neamphamide D)InChI=1S/C72H121N19O21/c1-13-34(4)31-35(5)55(96)38(8)60(100)84-45(32-50(74)95)62(102)82-43(18-16-27-80-71(76)77)56(97)57(98)67(107)86-51(36(6)37(7)59(75)99)64(104)88-53-40(10)112-70(110)48-20-14-15-29-91(48)69(109)54(58(111-12)41-21-23-42(93)24-22-41)89-63(103)47(25-26-49(73)94)90(11)68(108)46(30-33(2)3)85-61(101)44(19-17-28-81-72(78)79)83-65(105)52(39(9)92)87-66(53)106/h21-24,33-40,43-48,51-58,92-93,96-98H,13-20,25-32H2,1-12H3,(H2,73,94)(H2,74,95)(H2,75,99)(H,82,102)(H,83,105)(H,84,100)(H,85,101)(H,86,107)(H,87,106)(H,88,104)(H,89,103)(H4,76,77,80)(H4,78,79,81)/t34-,35-,36+,37-,38-,39-,40-,43+,44-,45+,46+,47+,48+,51+,52-,53-,54-,55-,56-,57-,58-/m1/s1 3D Structure for NP0037155 (neamphamide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H121N19O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1588.8720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1587.89844 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R)-N-[(3R,4R,7R,10R,13S,16S,19R,25aS)-10-(3-carbamimidamidopropyl)-16-(2-carbamoylethyl)-7-[(1R)-1-hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3,15-dimethyl-13-(2-methylpropyl)-1,5,8,11,14,17,20-heptaoxo-tetracosahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-2-[(2R,3R,4S)-7-carbamimidamido-4-[(2S)-3-carbamoyl-2-[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanamido]propanamido]-2,3-dihydroxyheptanamido]-3,4-dimethylpentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R)-N-[(3R,4R,7R,10R,13S,16S,19R,25aS)-10-(3-carbamimidamidopropyl)-16-(2-carbamoylethyl)-7-[(1R)-1-hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3,15-dimethyl-13-(2-methylpropyl)-1,5,8,11,14,17,20-heptaoxo-hexadecahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-2-[(2R,3R,4S)-7-carbamimidamido-4-[(2S)-3-carbamoyl-2-[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanamido]propanamido]-2,3-dihydroxyheptanamido]-3,4-dimethylpentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H121N19O21/c1-13-34(4)31-35(5)55(96)38(8)60(100)84-45(32-50(74)95)62(102)82-43(18-16-27-80-71(76)77)56(97)57(98)67(107)86-51(36(6)37(7)59(75)99)64(104)88-53-40(10)112-70(110)48-20-14-15-29-91(48)69(109)54(58(111-12)41-21-23-42(93)24-22-41)89-63(103)47(25-26-49(73)94)90(11)68(108)46(30-33(2)3)85-61(101)44(19-17-28-81-72(78)79)83-65(105)52(39(9)92)87-66(53)106/h21-24,33-40,43-48,51-58,92-93,96-98H,13-20,25-32H2,1-12H3,(H2,73,94)(H2,74,95)(H2,75,99)(H,82,102)(H,83,105)(H,84,100)(H,85,101)(H,86,107)(H,87,106)(H,88,104)(H,89,103)(H4,76,77,80)(H4,78,79,81)/t34-,35-,36+,37-,38-,39-,40-,43+,44-,45+,46+,47+,48+,51+,52-,53-,54-,55-,56-,57-,58-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NEHMZKRNSNLPQP-XCMUBOCLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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