Showing NP-Card for Ostreocin D (NP0003967)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:29:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003967 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ostreocin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,6E,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S)-12-{5-[(8S)-9-[(2S,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,9S,10R,12Z,17S,18R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-(7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]Octan-3-yl)-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-7-yl}-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-methyldec-6-enimidic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Ostreocin D is found in Unknown-fungus sp. It was first documented in 2001 (PMID: 11791741). Based on a literature review very few articles have been published on (5R,6E,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S)-12-{5-[(8S)-9-[(2S,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,9S,10R,12Z,17S,18R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-(7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]Octan-3-yl)-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-7-yl}-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-methyldec-6-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003967 (Ostreocin D)
Mrv1652307012117493D
402411 0 0 0 0 999 V2000
-4.1237 -0.8026 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 -0.7134 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1703 -1.0981 3.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7602 -0.9839 3.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4540 -1.4077 2.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6072 -0.8383 2.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -2.8714 2.1578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3037 -3.5585 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -3.0272 1.4474 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3460 -4.4193 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 -4.7354 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -6.0429 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2764 -5.2969 -2.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5321 3.0163 0.8014 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4537 3.1318 1.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9803 4.5718 2.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8428 5.5055 2.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4512 7.5320 3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 6.9313 3.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6288 5.8786 2.3915 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0387 5.9657 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4485 5.8331 0.9529 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.7174 3.1998 0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3971 -8.8191 4.9657 C 0 0 2 0 0 0 0 0 0 0 0 0
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140351 1 0 0 0 0
140352 1 0 0 0 0
141353 1 1 0 0 0
142354 1 0 0 0 0
143355 1 6 0 0 0
144356 1 0 0 0 0
145357 1 1 0 0 0
146358 1 0 0 0 0
147359 1 6 0 0 0
148360 1 0 0 0 0
148361 1 0 0 0 0
148362 1 0 0 0 0
149363 1 0 0 0 0
149364 1 0 0 0 0
150365 1 1 0 0 0
152366 1 6 0 0 0
153367 1 0 0 0 0
154368 1 0 0 0 0
155369 1 6 0 0 0
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157371 1 1 0 0 0
158372 1 0 0 0 0
159373 1 0 0 0 0
159374 1 0 0 0 0
160375 1 1 0 0 0
161376 1 0 0 0 0
161377 1 0 0 0 0
162378 1 1 0 0 0
163379 1 0 0 0 0
163380 1 0 0 0 0
164381 1 6 0 0 0
166382 1 6 0 0 0
167383 1 0 0 0 0
167384 1 0 0 0 0
168385 1 0 0 0 0
168386 1 0 0 0 0
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171388 1 6 0 0 0
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173392 1 0 0 0 0
174393 1 0 0 0 0
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178397 1 6 0 0 0
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180399 1 1 0 0 0
181400 1 0 0 0 0
182401 1 1 0 0 0
183402 1 0 0 0 0
M END
3D MOL for NP0003967 (Ostreocin D)
RDKit 3D
402411 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003967 (Ostreocin D)
Mrv1652307012117493D
402411 0 0 0 0 999 V2000
-4.1237 -0.8026 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 -0.7134 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 -0.6093 2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -1.0981 3.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 -1.7111 2.6550 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7602 -0.9839 3.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6418 -1.2104 4.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 -1.4077 2.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6072 -0.8383 2.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -2.8714 2.1578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3037 -3.5585 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0015 -3.0272 1.4474 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3460 -4.4193 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 -4.7354 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -6.0429 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -6.3540 -1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 -5.2969 -2.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6237 -5.2977 -3.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -5.6855 -4.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3939 -4.5060 -5.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8522 -3.4484 -4.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7571 -2.8446 -4.9176 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4875 -3.5789 -4.5584 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6491 -3.6210 -3.0595 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7637 -2.3730 -2.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 -4.4703 -2.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0119 -4.4149 -1.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0645 -5.2304 -0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8188 -5.4030 2.9686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6141 -6.0293 3.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9018 -5.9999 3.8211 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1553 -5.5078 3.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 -5.3839 5.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2633 -3.9237 5.2204 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2014 -3.3732 6.6472 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0499 -4.1915 7.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7803 -2.0046 6.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -0.9748 7.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 0.3264 7.0853 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3934 0.1423 6.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2376 1.4339 6.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1635 2.5163 6.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1274 1.9156 7.3999 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3848 3.0595 6.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2996 4.1052 6.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 2.6749 5.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 3.8636 4.9819 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5883 3.4880 3.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3198 2.3556 3.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 4.5629 2.6655 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3950 5.7557 2.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8963 2.1201 -0.7031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9152 1.7307 0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.4425 2.0133 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8630 2.5562 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4055 1.0473 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8139 4.5080 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 4.8090 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 3.6745 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 3.6022 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8283 4.7085 -3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5909 4.9432 -3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 6.5504 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1746 8.9610 -3.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9444 7.1377 -7.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0141 7.3316 -10.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5905 7.4720 -9.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6159 5.5401 -11.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 5.0062 -10.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 2.9630 -8.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 3.0199 -10.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0754 1.3651 -9.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 2.6009 -10.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8050 2.4692 -7.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7934 4.0575 -9.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6695 4.9900 -7.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3083 5.9741 -7.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5166 5.0745 -5.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0125 5.4075 -6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3401 2.3727 -6.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5187 2.1855 -8.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2191 0.8037 -8.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2983 0.6440 -10.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 9.7553 -3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8201 8.9475 -4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4815 9.1638 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 9.8549 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 7.5727 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 8.4684 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
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6 8 1 0 0 0 0
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38 40 1 0 0 0 0
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42 43 1 0 0 0 0
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44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
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47 49 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
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58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
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102103 1 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
89116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
70122 1 0 0 0 0
50123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
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126127 1 0 0 0 0
31128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
129131 1 0 0 0 0
131132 1 0 0 0 0
22133 1 0 0 0 0
133134 1 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
135137 1 0 0 0 0
137138 1 0 0 0 0
2139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
141143 1 0 0 0 0
143144 1 0 0 0 0
143145 1 0 0 0 0
145146 1 0 0 0 0
145147 1 0 0 0 0
147148 1 0 0 0 0
147149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 2 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
155157 1 0 0 0 0
157158 1 0 0 0 0
157159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
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169170 1 0 0 0 0
170171 1 0 0 0 0
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175176 1 0 0 0 0
166177 1 0 0 0 0
152178 1 0 0 0 0
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178180 1 0 0 0 0
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137 20 1 0 0 0 0
182150 1 0 0 0 0
131 29 1 0 0 0 0
165160 1 0 0 0 0
175169 1 0 0 0 0
126 47 1 0 0 0 0
177162 1 0 0 0 0
69 62 1 0 0 0 0
120 87 1 0 0 0 0
122 62 1 0 0 0 0
1184 1 0 0 0 0
1185 1 0 0 0 0
3186 1 0 0 0 0
4187 1 0 0 0 0
5188 1 0 0 0 0
5189 1 0 0 0 0
6190 1 1 0 0 0
7191 1 0 0 0 0
8192 1 6 0 0 0
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14199 1 0 0 0 0
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16201 1 0 0 0 0
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19204 1 0 0 0 0
19205 1 0 0 0 0
20206 1 6 0 0 0
22207 1 1 0 0 0
23208 1 0 0 0 0
23209 1 0 0 0 0
24210 1 1 0 0 0
25211 1 0 0 0 0
26212 1 6 0 0 0
27213 1 0 0 0 0
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28215 1 0 0 0 0
29216 1 1 0 0 0
31217 1 1 0 0 0
32218 1 1 0 0 0
33219 1 0 0 0 0
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111317 1 0 0 0 0
112318 1 0 0 0 0
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113321 1 0 0 0 0
114322 1 0 0 0 0
114323 1 0 0 0 0
115324 1 0 0 0 0
116325 1 1 0 0 0
117326 1 0 0 0 0
118327 1 6 0 0 0
119328 1 0 0 0 0
120329 1 1 0 0 0
121330 1 0 0 0 0
123331 1 0 0 0 0
123332 1 0 0 0 0
124333 1 6 0 0 0
125334 1 0 0 0 0
126335 1 1 0 0 0
127336 1 0 0 0 0
128337 1 0 0 0 0
128338 1 0 0 0 0
129339 1 6 0 0 0
130340 1 0 0 0 0
131341 1 6 0 0 0
132342 1 0 0 0 0
133343 1 6 0 0 0
134344 1 0 0 0 0
135345 1 6 0 0 0
136346 1 0 0 0 0
137347 1 1 0 0 0
138348 1 0 0 0 0
139349 1 0 0 0 0
139350 1 0 0 0 0
140351 1 0 0 0 0
140352 1 0 0 0 0
141353 1 1 0 0 0
142354 1 0 0 0 0
143355 1 6 0 0 0
144356 1 0 0 0 0
145357 1 1 0 0 0
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147359 1 6 0 0 0
148360 1 0 0 0 0
148361 1 0 0 0 0
148362 1 0 0 0 0
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149364 1 0 0 0 0
150365 1 1 0 0 0
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154368 1 0 0 0 0
155369 1 6 0 0 0
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159374 1 0 0 0 0
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163380 1 0 0 0 0
164381 1 6 0 0 0
166382 1 6 0 0 0
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167384 1 0 0 0 0
168385 1 0 0 0 0
168386 1 0 0 0 0
169387 1 1 0 0 0
171388 1 6 0 0 0
172389 1 0 0 0 0
172390 1 0 0 0 0
173391 1 0 0 0 0
173392 1 0 0 0 0
174393 1 0 0 0 0
174394 1 0 0 0 0
175395 1 1 0 0 0
176396 1 0 0 0 0
178397 1 6 0 0 0
179398 1 0 0 0 0
180399 1 1 0 0 0
181400 1 0 0 0 0
182401 1 1 0 0 0
183402 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003967
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])([H])[C@@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,69+,70+,71+,72+,73-,74-,75+,76-,77+,78-,79+,80-,81+,82+,83+,84+,85+,86-,87-,88+,89+,90-,91+,92+,93+,94+,95+,96-,97+,98-,99+,100+,101-,102+,104-,105-,106-,107+,108-,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/m0/s1
> <INCHI_KEY>
QJZSVGZHSZCZHY-VTCJPEJPSA-N
> <FORMULA>
C127H219N3O53
> <MOLECULAR_WEIGHT>
2636.117
> <EXACT_MASS>
2634.453378924
> <JCHEM_ACCEPTOR_COUNT>
54
> <JCHEM_ATOM_COUNT>
402
> <JCHEM_AVERAGE_POLARIZABILITY>
275.13754143368294
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
44
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R,6E,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,5R)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2S,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8S,9S,10R,12Z,17S,18R,19S,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1R,3S,5S,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-7-methyldec-6-enamide
> <JCHEM_LOGP>
-12.201003938732253
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.311168477928248
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.936443828105837
> <JCHEM_PKA_STRONGEST_BASIC>
9.171593248735997
> <JCHEM_POLAR_SURFACE_AREA>
1005.9500000000005
> <JCHEM_REFRACTIVITY>
657.585100000001
> <JCHEM_ROTATABLE_BOND_COUNT>
80
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6E,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,5R)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2S,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8S,9S,10R,12Z,17S,18R,19S,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1R,3S,5S,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-7-methyldec-6-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003967 (Ostreocin D)
RDKit 3D
402411 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0003967 (Ostreocin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.124 -0.803 0.012 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.160 -0.713 1.248 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.208 -0.609 2.636 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.170 -1.098 3.389 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.040 -1.711 2.655 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.760 -0.984 3.106 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.642 -1.210 4.494 0.00 0.00 O+0 HETATM 8 C UNK 0 0.454 -1.408 2.373 0.00 0.00 C+0 HETATM 9 O UNK 0 1.607 -0.838 2.932 0.00 0.00 O+0 HETATM 10 C UNK 0 0.687 -2.871 2.158 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.304 -3.559 1.548 0.00 0.00 O+0 HETATM 12 C UNK 0 2.002 -3.027 1.447 0.00 0.00 C+0 HETATM 13 C UNK 0 2.346 -4.419 1.106 0.00 0.00 C+0 HETATM 14 C UNK 0 2.619 -4.735 -0.169 0.00 0.00 C+0 HETATM 15 C UNK 0 2.954 -6.043 -0.616 0.00 0.00 C+0 HETATM 16 C UNK 0 3.259 -6.354 -1.885 0.00 0.00 C+0 HETATM 17 C UNK 0 3.276 -5.297 -2.896 0.00 0.00 C+0 HETATM 18 O UNK 0 4.624 -5.298 -3.388 0.00 0.00 O+0 HETATM 19 C UNK 0 2.405 -5.686 -4.080 0.00 0.00 C+0 HETATM 20 C UNK 0 2.394 -4.506 -5.079 0.00 0.00 C+0 HETATM 21 O UNK 0 1.852 -3.448 -4.366 0.00 0.00 O+0 HETATM 22 C UNK 0 0.757 -2.845 -4.918 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.488 -3.579 -4.558 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.649 -3.621 -3.059 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.764 -2.373 -2.532 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.867 -4.470 -2.689 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.943 -3.737 -3.264 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.012 -4.415 -1.204 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.064 -5.230 -0.556 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.978 -4.947 0.818 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.067 -5.458 1.505 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.819 -5.403 2.969 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.614 -6.029 3.365 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.902 -6.000 3.821 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.155 -5.508 3.305 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.903 -5.384 5.226 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.263 -3.924 5.220 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.201 -3.373 6.647 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.050 -4.191 7.412 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.780 -2.005 6.627 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.245 -0.975 7.226 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.970 0.326 7.085 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.393 0.142 6.605 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.238 1.434 6.417 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.163 2.516 6.354 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.127 1.916 7.400 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.385 3.059 6.789 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.300 4.105 6.487 0.00 0.00 O+0 HETATM 49 O UNK 0 -2.648 2.675 5.690 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.317 3.864 4.982 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.588 3.488 3.734 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.320 2.356 3.188 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.995 4.563 2.666 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.395 5.756 2.848 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.846 3.916 1.343 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.376 3.581 0.980 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.365 2.627 -0.139 0.00 0.00 C+0 HETATM 58 C UNK 0 0.896 2.120 -0.703 0.00 0.00 C+0 HETATM 59 C UNK 0 1.915 1.731 0.429 0.00 0.00 C+0 HETATM 60 C UNK 0 2.532 3.016 0.801 0.00 0.00 C+0 HETATM 61 C UNK 0 3.454 3.132 1.956 0.00 0.00 C+0 HETATM 62 C UNK 0 3.980 4.572 2.033 0.00 0.00 C+0 HETATM 63 C UNK 0 2.843 5.505 2.319 0.00 0.00 C+0 HETATM 64 C UNK 0 3.355 6.921 2.566 0.00 0.00 C+0 HETATM 65 C UNK 0 2.451 7.532 3.608 0.00 0.00 C+0 HETATM 66 C UNK 0 4.756 6.931 3.057 0.00 0.00 C+0 HETATM 67 C UNK 0 5.629 5.879 2.392 0.00 0.00 C+0 HETATM 68 C UNK 0 7.039 5.966 2.925 0.00 0.00 C+0 HETATM 69 O UNK 0 5.057 4.654 2.821 0.00 0.00 O+0 HETATM 70 C UNK 0 5.449 5.833 0.953 0.00 0.00 C+0 HETATM 71 C UNK 0 6.601 5.700 0.026 0.00 0.00 C+0 HETATM 72 C UNK 0 7.474 4.489 0.168 0.00 0.00 C+0 HETATM 73 C UNK 0 6.717 3.200 0.063 0.00 0.00 C+0 HETATM 74 C UNK 0 6.005 2.915 -1.207 0.00 0.00 C+0 HETATM 75 C UNK 0 6.848 2.673 -2.425 0.00 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0 6.281 -5.662 5.557 0.00 0.00 C+0 HETATM 96 C UNK 0 7.545 -6.098 4.850 0.00 0.00 C+0 HETATM 97 C UNK 0 5.269 -6.551 5.520 0.00 0.00 C+0 HETATM 98 C UNK 0 5.468 -7.857 4.905 0.00 0.00 C+0 HETATM 99 O UNK 0 5.933 -7.742 3.573 0.00 0.00 O+0 HETATM 100 C UNK 0 4.397 -8.819 4.966 0.00 0.00 C+0 HETATM 101 C UNK 0 3.100 -8.669 4.283 0.00 0.00 C+0 HETATM 102 C UNK 0 3.406 -8.640 2.772 0.00 0.00 C+0 HETATM 103 O UNK 0 4.260 -9.805 2.559 0.00 0.00 O+0 HETATM 104 C UNK 0 2.257 -8.973 1.945 0.00 0.00 C+0 HETATM 105 O UNK 0 2.369 -10.147 1.351 0.00 0.00 O+0 HETATM 106 N UNK 0 1.057 -8.335 1.625 0.00 0.00 N+0 HETATM 107 C UNK 0 0.203 -9.080 0.701 0.00 0.00 C+0 HETATM 108 C UNK 0 -0.167 -8.620 -0.477 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.008 -9.463 -1.319 0.00 0.00 C+0 HETATM 110 O UNK 0 -1.349 -10.607 -0.892 0.00 0.00 O+0 HETATM 111 N UNK 0 -1.460 -9.069 -2.593 0.00 0.00 N+0 HETATM 112 C UNK 0 -2.223 -10.022 -3.420 0.00 0.00 C+0 HETATM 113 C UNK 0 -1.305 -11.188 -3.788 0.00 0.00 C+0 HETATM 114 C UNK 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-4.238 8.373 0.00 0.00 H+0 HETATM 228 H UNK 0 -6.716 -1.889 6.064 0.00 0.00 H+0 HETATM 229 H UNK 0 -4.324 -1.049 7.774 0.00 0.00 H+0 HETATM 230 H UNK 0 -6.106 0.677 8.181 0.00 0.00 H+0 HETATM 231 H UNK 0 -7.310 -0.070 5.508 0.00 0.00 H+0 HETATM 232 H UNK 0 -7.833 -0.671 7.194 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.896 1.126 6.783 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.835 1.166 5.454 0.00 0.00 H+0 HETATM 235 H UNK 0 -6.752 2.319 5.556 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.557 2.103 8.389 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.485 1.011 7.507 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.937 4.253 7.207 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.231 4.426 4.840 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.579 3.291 3.732 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.408 1.695 3.894 0.00 0.00 H+0 HETATM 242 H UNK 0 -3.097 4.697 2.852 0.00 0.00 H+0 HETATM 243 H UNK 0 -0.392 5.668 2.773 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.335 2.928 1.365 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.216 4.587 0.578 0.00 0.00 H+0 HETATM 246 H UNK 0 0.016 4.573 0.539 0.00 0.00 H+0 HETATM 247 H UNK 0 0.145 3.362 1.886 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.957 1.688 0.171 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.975 3.032 -1.011 0.00 0.00 H+0 HETATM 250 H UNK 0 0.725 1.209 -1.309 0.00 0.00 H+0 HETATM 251 H UNK 0 1.336 2.889 -1.361 0.00 0.00 H+0 HETATM 252 H UNK 0 2.592 1.011 -0.036 0.00 0.00 H+0 HETATM 253 H UNK 0 1.357 1.246 1.246 0.00 0.00 H+0 HETATM 254 H UNK 0 3.319 3.163 -0.127 0.00 0.00 H+0 HETATM 255 H UNK 0 1.975 3.927 0.636 0.00 0.00 H+0 HETATM 256 H UNK 0 4.208 2.362 2.006 0.00 0.00 H+0 HETATM 257 H UNK 0 2.803 2.969 2.876 0.00 0.00 H+0 HETATM 258 H UNK 0 2.257 5.102 3.150 0.00 0.00 H+0 HETATM 259 H UNK 0 2.200 5.593 1.423 0.00 0.00 H+0 HETATM 260 H UNK 0 3.252 7.531 1.630 0.00 0.00 H+0 HETATM 261 H UNK 0 2.507 7.029 4.573 0.00 0.00 H+0 HETATM 262 H UNK 0 1.394 7.587 3.201 0.00 0.00 H+0 HETATM 263 H UNK 0 2.745 8.623 3.655 0.00 0.00 H+0 HETATM 264 H UNK 0 4.736 6.685 4.163 0.00 0.00 H+0 HETATM 265 H UNK 0 5.200 7.944 2.928 0.00 0.00 H+0 HETATM 266 H UNK 0 6.967 6.561 3.884 0.00 0.00 H+0 HETATM 267 H UNK 0 7.733 6.494 2.277 0.00 0.00 H+0 HETATM 268 H UNK 0 7.354 4.963 3.280 0.00 0.00 H+0 HETATM 269 H UNK 0 4.938 6.791 0.614 0.00 0.00 H+0 HETATM 270 H UNK 0 6.174 5.638 -1.004 0.00 0.00 H+0 HETATM 271 H UNK 0 7.202 6.600 0.088 0.00 0.00 H+0 HETATM 272 H UNK 0 8.199 4.511 -0.693 0.00 0.00 H+0 HETATM 273 H UNK 0 8.095 4.485 1.055 0.00 0.00 H+0 HETATM 274 H UNK 0 6.128 2.952 0.968 0.00 0.00 H+0 HETATM 275 H UNK 0 7.544 2.405 0.111 0.00 0.00 H+0 HETATM 276 H UNK 0 5.265 2.102 -1.133 0.00 0.00 H+0 HETATM 277 H UNK 0 5.328 3.812 -1.490 0.00 0.00 H+0 HETATM 278 H UNK 0 7.488 3.569 -2.607 0.00 0.00 H+0 HETATM 279 H UNK 0 6.141 2.502 -3.268 0.00 0.00 H+0 HETATM 280 H UNK 0 8.447 1.545 -1.426 0.00 0.00 H+0 HETATM 281 H UNK 0 8.205 1.289 -3.224 0.00 0.00 H+0 HETATM 282 H UNK 0 6.030 0.126 -2.642 0.00 0.00 H+0 HETATM 283 H UNK 0 6.328 0.461 -0.912 0.00 0.00 H+0 HETATM 284 H UNK 0 6.852 -1.826 -1.517 0.00 0.00 H+0 HETATM 285 H UNK 0 7.745 -1.490 -3.563 0.00 0.00 H+0 HETATM 286 H UNK 0 7.642 -0.789 0.418 0.00 0.00 H+0 HETATM 287 H UNK 0 9.085 -0.081 -0.496 0.00 0.00 H+0 HETATM 288 H UNK 0 9.742 -2.344 -1.196 0.00 0.00 H+0 HETATM 289 H UNK 0 9.036 -4.092 0.027 0.00 0.00 H+0 HETATM 290 H UNK 0 11.195 -2.601 0.436 0.00 0.00 H+0 HETATM 291 H UNK 0 11.400 -0.576 -0.265 0.00 0.00 H+0 HETATM 292 H UNK 0 11.222 -2.410 2.680 0.00 0.00 H+0 HETATM 293 H UNK 0 10.008 -4.111 3.012 0.00 0.00 H+0 HETATM 294 H UNK 0 8.293 -1.566 2.741 0.00 0.00 H+0 HETATM 295 H UNK 0 9.478 -1.186 6.123 0.00 0.00 H+0 HETATM 296 H UNK 0 8.399 -3.027 6.799 0.00 0.00 H+0 HETATM 297 H UNK 0 7.162 -1.781 6.776 0.00 0.00 H+0 HETATM 298 H UNK 0 7.462 -3.771 4.436 0.00 0.00 H+0 HETATM 299 H UNK 0 5.135 -2.379 5.216 0.00 0.00 H+0 HETATM 300 H UNK 0 7.230 -4.455 6.900 0.00 0.00 H+0 HETATM 301 H UNK 0 5.400 -4.423 7.872 0.00 0.00 H+0 HETATM 302 H UNK 0 7.305 -5.919 3.762 0.00 0.00 H+0 HETATM 303 H UNK 0 8.393 -5.435 5.067 0.00 0.00 H+0 HETATM 304 H UNK 0 7.832 -7.128 5.044 0.00 0.00 H+0 HETATM 305 H UNK 0 4.338 -6.256 5.960 0.00 0.00 H+0 HETATM 306 H UNK 0 6.378 -8.353 5.449 0.00 0.00 H+0 HETATM 307 H UNK 0 6.536 -8.496 3.324 0.00 0.00 H+0 HETATM 308 H UNK 0 4.116 -8.909 6.096 0.00 0.00 H+0 HETATM 309 H UNK 0 4.808 -9.887 4.729 0.00 0.00 H+0 HETATM 310 H UNK 0 2.689 -7.651 4.572 0.00 0.00 H+0 HETATM 311 H UNK 0 2.333 -9.397 4.455 0.00 0.00 H+0 HETATM 312 H UNK 0 3.955 -7.783 2.516 0.00 0.00 H+0 HETATM 313 H UNK 0 3.880 -10.550 3.063 0.00 0.00 H+0 HETATM 314 H UNK 0 0.750 -7.434 1.978 0.00 0.00 H+0 HETATM 315 H UNK 0 -0.132 -10.050 1.032 0.00 0.00 H+0 HETATM 316 H UNK 0 0.190 -7.628 -0.791 0.00 0.00 H+0 HETATM 317 H UNK 0 -1.267 -8.119 -2.958 0.00 0.00 H+0 HETATM 318 H UNK 0 -2.989 -10.431 -2.766 0.00 0.00 H+0 HETATM 319 H UNK 0 -2.592 -9.551 -4.299 0.00 0.00 H+0 HETATM 320 H UNK 0 -0.892 -11.606 -2.852 0.00 0.00 H+0 HETATM 321 H UNK 0 -0.431 -10.745 -4.322 0.00 0.00 H+0 HETATM 322 H UNK 0 -2.841 -12.649 -4.125 0.00 0.00 H+0 HETATM 323 H UNK 0 -2.286 -11.796 -5.619 0.00 0.00 H+0 HETATM 324 H UNK 0 -0.321 -13.231 -4.247 0.00 0.00 H+0 HETATM 325 H UNK 0 7.687 0.316 5.892 0.00 0.00 H+0 HETATM 326 H UNK 0 6.366 0.462 4.293 0.00 0.00 H+0 HETATM 327 H UNK 0 8.925 1.702 4.233 0.00 0.00 H+0 HETATM 328 H UNK 0 11.033 0.143 5.059 0.00 0.00 H+0 HETATM 329 H UNK 0 10.855 0.093 3.149 0.00 0.00 H+0 HETATM 330 H UNK 0 8.202 0.724 2.262 0.00 0.00 H+0 HETATM 331 H UNK 0 -0.426 4.829 5.321 0.00 0.00 H+0 HETATM 332 H UNK 0 -1.797 5.630 6.120 0.00 0.00 H+0 HETATM 333 H UNK 0 -0.857 2.759 6.686 0.00 0.00 H+0 HETATM 334 H UNK 0 0.349 3.535 8.315 0.00 0.00 H+0 HETATM 335 H UNK 0 -2.269 2.873 8.642 0.00 0.00 H+0 HETATM 336 H UNK 0 -3.300 4.824 9.195 0.00 0.00 H+0 HETATM 337 H UNK 0 -5.262 -7.281 1.554 0.00 0.00 H+0 HETATM 338 H UNK 0 -3.697 -7.423 0.705 0.00 0.00 H+0 HETATM 339 H UNK 0 -5.288 -7.244 -1.055 0.00 0.00 H+0 HETATM 340 H UNK 0 -7.117 -6.571 0.064 0.00 0.00 H+0 HETATM 341 H UNK 0 -4.977 -4.292 -1.029 0.00 0.00 H+0 HETATM 342 H UNK 0 -5.226 -5.228 -2.896 0.00 0.00 H+0 HETATM 343 H UNK 0 0.107 -2.011 -6.772 0.00 0.00 H+0 HETATM 344 H UNK 0 1.973 -1.059 -7.157 0.00 0.00 H+0 HETATM 345 H UNK 0 1.797 -3.653 -8.059 0.00 0.00 H+0 HETATM 346 H UNK 0 0.011 -5.336 -7.641 0.00 0.00 H+0 HETATM 347 H UNK 0 0.996 -5.785 -6.144 0.00 0.00 H+0 HETATM 348 H UNK 0 2.216 -6.042 -7.825 0.00 0.00 H+0 HETATM 349 H UNK 0 -6.018 0.260 2.037 0.00 0.00 H+0 HETATM 350 H UNK 0 -6.141 -0.347 0.354 0.00 0.00 H+0 HETATM 351 H UNK 0 -4.460 1.445 -0.314 0.00 0.00 H+0 HETATM 352 H UNK 0 -4.442 2.013 1.416 0.00 0.00 H+0 HETATM 353 H UNK 0 -6.863 2.556 1.257 0.00 0.00 H+0 HETATM 354 H UNK 0 -7.406 1.047 -0.379 0.00 0.00 H+0 HETATM 355 H UNK 0 -6.814 4.508 0.048 0.00 0.00 H+0 HETATM 356 H UNK 0 -5.412 4.809 1.600 0.00 0.00 H+0 HETATM 357 H UNK 0 -4.573 3.675 -1.786 0.00 0.00 H+0 HETATM 358 H UNK 0 -7.377 3.602 -2.189 0.00 0.00 H+0 HETATM 359 H UNK 0 -6.904 5.659 -1.853 0.00 0.00 H+0 HETATM 360 H UNK 0 -5.553 6.365 -4.014 0.00 0.00 H+0 HETATM 361 H UNK 0 -4.828 4.708 -3.755 0.00 0.00 H+0 HETATM 362 H UNK 0 -6.591 4.943 -3.942 0.00 0.00 H+0 HETATM 363 H UNK 0 -5.185 6.550 -0.308 0.00 0.00 H+0 HETATM 364 H UNK 0 -5.518 7.528 -1.713 0.00 0.00 H+0 HETATM 365 H UNK 0 -3.139 5.635 -1.219 0.00 0.00 H+0 HETATM 366 H UNK 0 -3.624 7.609 -4.645 0.00 0.00 H+0 HETATM 367 H UNK 0 -1.175 8.961 -3.889 0.00 0.00 H+0 HETATM 368 H UNK 0 0.236 7.361 -4.719 0.00 0.00 H+0 HETATM 369 H UNK 0 -0.231 5.087 -5.044 0.00 0.00 H+0 HETATM 370 H UNK 0 -0.742 5.350 -2.833 0.00 0.00 H+0 HETATM 371 H UNK 0 -3.250 5.305 -5.400 0.00 0.00 H+0 HETATM 372 H UNK 0 -1.067 3.679 -5.963 0.00 0.00 H+0 HETATM 373 H UNK 0 -1.072 5.275 -7.524 0.00 0.00 H+0 HETATM 374 H UNK 0 -2.010 6.812 -7.089 0.00 0.00 H+0 HETATM 375 H UNK 0 -3.173 4.035 -7.503 0.00 0.00 H+0 HETATM 376 H UNK 0 -5.101 4.956 -6.815 0.00 0.00 H+0 HETATM 377 H UNK 0 -4.253 6.508 -6.593 0.00 0.00 H+0 HETATM 378 H UNK 0 -5.944 7.138 -7.940 0.00 0.00 H+0 HETATM 379 H UNK 0 -5.014 7.332 -10.314 0.00 0.00 H+0 HETATM 380 H UNK 0 -3.591 7.472 -9.156 0.00 0.00 H+0 HETATM 381 H UNK 0 -3.616 5.540 -11.058 0.00 0.00 H+0 HETATM 382 H UNK 0 -5.787 5.006 -10.955 0.00 0.00 H+0 HETATM 383 H UNK 0 -4.582 2.963 -8.991 0.00 0.00 H+0 HETATM 384 H UNK 0 -4.434 3.020 -10.772 0.00 0.00 H+0 HETATM 385 H UNK 0 -6.075 1.365 -9.892 0.00 0.00 H+0 HETATM 386 H UNK 0 -6.883 2.601 -10.964 0.00 0.00 H+0 HETATM 387 H UNK 0 -6.805 2.469 -7.835 0.00 0.00 H+0 HETATM 388 H UNK 0 -9.793 4.058 -9.404 0.00 0.00 H+0 HETATM 389 H UNK 0 -10.669 4.990 -7.323 0.00 0.00 H+0 HETATM 390 H UNK 0 -9.308 5.974 -7.936 0.00 0.00 H+0 HETATM 391 H UNK 0 -9.517 5.074 -5.432 0.00 0.00 H+0 HETATM 392 H UNK 0 -8.012 5.407 -6.180 0.00 0.00 H+0 HETATM 393 H UNK 0 -9.340 2.373 -6.942 0.00 0.00 H+0 HETATM 394 H UNK 0 -10.519 2.186 -8.300 0.00 0.00 H+0 HETATM 395 H UNK 0 -8.219 0.804 -8.324 0.00 0.00 H+0 HETATM 396 H UNK 0 -9.298 0.644 -10.179 0.00 0.00 H+0 HETATM 397 H UNK 0 -2.820 9.755 -3.373 0.00 0.00 H+0 HETATM 398 H UNK 0 -4.820 8.947 -4.489 0.00 0.00 H+0 HETATM 399 H UNK 0 -4.481 9.164 -1.093 0.00 0.00 H+0 HETATM 400 H UNK 0 -1.716 9.855 -1.192 0.00 0.00 H+0 HETATM 401 H UNK 0 -1.841 7.573 -1.032 0.00 0.00 H+0 HETATM 402 H UNK 0 -3.371 8.468 0.835 0.00 0.00 H+0 CONECT 1 2 184 185 CONECT 2 1 3 139 CONECT 3 2 4 186 CONECT 4 3 5 187 CONECT 5 4 6 188 189 CONECT 6 5 7 8 190 CONECT 7 6 191 CONECT 8 6 9 10 192 CONECT 9 8 193 CONECT 10 8 11 12 194 CONECT 11 10 195 CONECT 12 10 13 196 197 CONECT 13 12 14 198 CONECT 14 13 15 199 CONECT 15 14 16 200 CONECT 16 15 17 201 CONECT 17 16 18 19 202 CONECT 18 17 203 CONECT 19 17 20 204 205 CONECT 20 19 21 137 206 CONECT 21 20 22 CONECT 22 21 23 133 207 CONECT 23 22 24 208 209 CONECT 24 23 25 26 210 CONECT 25 24 211 CONECT 26 24 27 28 212 CONECT 27 26 213 CONECT 28 26 29 214 215 CONECT 29 28 30 131 216 CONECT 30 29 31 CONECT 31 30 32 128 217 CONECT 32 31 33 34 218 CONECT 33 32 219 CONECT 34 32 35 36 220 CONECT 35 34 221 CONECT 36 34 37 222 223 CONECT 37 36 38 224 225 CONECT 38 37 39 40 226 CONECT 39 38 227 CONECT 40 38 41 228 CONECT 41 40 42 229 CONECT 42 41 43 44 230 CONECT 43 42 231 232 233 CONECT 44 42 45 46 234 CONECT 45 44 235 CONECT 46 44 47 236 237 CONECT 47 46 48 49 126 CONECT 48 47 238 CONECT 49 47 50 CONECT 50 49 51 123 239 CONECT 51 50 52 53 240 CONECT 52 51 241 CONECT 53 51 54 55 242 CONECT 54 53 243 CONECT 55 53 56 244 245 CONECT 56 55 57 246 247 CONECT 57 56 58 248 249 CONECT 58 57 59 250 251 CONECT 59 58 60 252 253 CONECT 60 59 61 254 255 CONECT 61 60 62 256 257 CONECT 62 61 63 69 122 CONECT 63 62 64 258 259 CONECT 64 63 65 66 260 CONECT 65 64 261 262 263 CONECT 66 64 67 264 265 CONECT 67 66 68 69 70 CONECT 68 67 266 267 268 CONECT 69 67 62 CONECT 70 67 71 122 269 CONECT 71 70 72 270 271 CONECT 72 71 73 272 273 CONECT 73 72 74 274 275 CONECT 74 73 75 276 277 CONECT 75 74 76 278 279 CONECT 76 75 77 280 281 CONECT 77 76 78 282 283 CONECT 78 77 79 80 284 CONECT 79 78 285 CONECT 80 78 81 286 287 CONECT 81 80 82 83 288 CONECT 82 81 289 CONECT 83 81 84 85 290 CONECT 84 83 291 CONECT 85 83 86 87 292 CONECT 86 85 293 CONECT 87 85 88 120 294 CONECT 88 87 89 CONECT 89 88 90 116 295 CONECT 90 89 91 296 297 CONECT 91 90 92 93 298 CONECT 92 91 299 CONECT 93 91 94 95 300 CONECT 94 93 301 CONECT 95 93 96 97 CONECT 96 95 302 303 304 CONECT 97 95 98 305 CONECT 98 97 99 100 306 CONECT 99 98 307 CONECT 100 98 101 308 309 CONECT 101 100 102 310 311 CONECT 102 101 103 104 312 CONECT 103 102 313 CONECT 104 102 105 106 CONECT 105 104 CONECT 106 104 107 314 CONECT 107 106 108 315 CONECT 108 107 109 316 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 317 CONECT 112 111 113 318 319 CONECT 113 112 114 320 321 CONECT 114 113 115 322 323 CONECT 115 114 324 CONECT 116 89 117 118 325 CONECT 117 116 326 CONECT 118 116 119 120 327 CONECT 119 118 328 CONECT 120 118 121 87 329 CONECT 121 120 330 CONECT 122 70 62 CONECT 123 50 124 331 332 CONECT 124 123 125 126 333 CONECT 125 124 334 CONECT 126 124 127 47 335 CONECT 127 126 336 CONECT 128 31 129 337 338 CONECT 129 128 130 131 339 CONECT 130 129 340 CONECT 131 129 132 29 341 CONECT 132 131 342 CONECT 133 22 134 135 343 CONECT 134 133 344 CONECT 135 133 136 137 345 CONECT 136 135 346 CONECT 137 135 138 20 347 CONECT 138 137 348 CONECT 139 2 140 349 350 CONECT 140 139 141 351 352 CONECT 141 140 142 143 353 CONECT 142 141 354 CONECT 143 141 144 145 355 CONECT 144 143 356 CONECT 145 143 146 147 357 CONECT 146 145 358 CONECT 147 145 148 149 359 CONECT 148 147 360 361 362 CONECT 149 147 150 363 364 CONECT 150 149 151 182 365 CONECT 151 150 152 CONECT 152 151 153 178 366 CONECT 153 152 154 367 CONECT 154 153 155 368 CONECT 155 154 156 157 369 CONECT 156 155 370 CONECT 157 155 158 159 371 CONECT 158 157 372 CONECT 159 157 160 373 374 CONECT 160 159 161 165 375 CONECT 161 160 162 376 377 CONECT 162 161 163 177 378 CONECT 163 162 164 379 380 CONECT 164 163 165 166 381 CONECT 165 164 160 CONECT 166 164 167 177 382 CONECT 167 166 168 383 384 CONECT 168 167 169 385 386 CONECT 169 168 170 175 387 CONECT 170 169 171 CONECT 171 170 172 174 388 CONECT 172 171 173 389 390 CONECT 173 172 391 392 CONECT 174 171 175 393 394 CONECT 175 174 176 169 395 CONECT 176 175 396 CONECT 177 166 162 CONECT 178 152 179 180 397 CONECT 179 178 398 CONECT 180 178 181 182 399 CONECT 181 180 400 CONECT 182 180 183 150 401 CONECT 183 182 402 CONECT 184 1 CONECT 185 1 CONECT 186 3 CONECT 187 4 CONECT 188 5 CONECT 189 5 CONECT 190 6 CONECT 191 7 CONECT 192 8 CONECT 193 9 CONECT 194 10 CONECT 195 11 CONECT 196 12 CONECT 197 12 CONECT 198 13 CONECT 199 14 CONECT 200 15 CONECT 201 16 CONECT 202 17 CONECT 203 18 CONECT 204 19 CONECT 205 19 CONECT 206 20 CONECT 207 22 CONECT 208 23 CONECT 209 23 CONECT 210 24 CONECT 211 25 CONECT 212 26 CONECT 213 27 CONECT 214 28 CONECT 215 28 CONECT 216 29 CONECT 217 31 CONECT 218 32 CONECT 219 33 CONECT 220 34 CONECT 221 35 CONECT 222 36 CONECT 223 36 CONECT 224 37 CONECT 225 37 CONECT 226 38 CONECT 227 39 CONECT 228 40 CONECT 229 41 CONECT 230 42 CONECT 231 43 CONECT 232 43 CONECT 233 43 CONECT 234 44 CONECT 235 45 CONECT 236 46 CONECT 237 46 CONECT 238 48 CONECT 239 50 CONECT 240 51 CONECT 241 52 CONECT 242 53 CONECT 243 54 CONECT 244 55 CONECT 245 55 CONECT 246 56 CONECT 247 56 CONECT 248 57 CONECT 249 57 CONECT 250 58 CONECT 251 58 CONECT 252 59 CONECT 253 59 CONECT 254 60 CONECT 255 60 CONECT 256 61 CONECT 257 61 CONECT 258 63 CONECT 259 63 CONECT 260 64 CONECT 261 65 CONECT 262 65 CONECT 263 65 CONECT 264 66 CONECT 265 66 CONECT 266 68 CONECT 267 68 CONECT 268 68 CONECT 269 70 CONECT 270 71 CONECT 271 71 CONECT 272 72 CONECT 273 72 CONECT 274 73 CONECT 275 73 CONECT 276 74 CONECT 277 74 CONECT 278 75 CONECT 279 75 CONECT 280 76 CONECT 281 76 CONECT 282 77 CONECT 283 77 CONECT 284 78 CONECT 285 79 CONECT 286 80 CONECT 287 80 CONECT 288 81 CONECT 289 82 CONECT 290 83 CONECT 291 84 CONECT 292 85 CONECT 293 86 CONECT 294 87 CONECT 295 89 CONECT 296 90 CONECT 297 90 CONECT 298 91 CONECT 299 92 CONECT 300 93 CONECT 301 94 CONECT 302 96 CONECT 303 96 CONECT 304 96 CONECT 305 97 CONECT 306 98 CONECT 307 99 CONECT 308 100 CONECT 309 100 CONECT 310 101 CONECT 311 101 CONECT 312 102 CONECT 313 103 CONECT 314 106 CONECT 315 107 CONECT 316 108 CONECT 317 111 CONECT 318 112 CONECT 319 112 CONECT 320 113 CONECT 321 113 CONECT 322 114 CONECT 323 114 CONECT 324 115 CONECT 325 116 CONECT 326 117 CONECT 327 118 CONECT 328 119 CONECT 329 120 CONECT 330 121 CONECT 331 123 CONECT 332 123 CONECT 333 124 CONECT 334 125 CONECT 335 126 CONECT 336 127 CONECT 337 128 CONECT 338 128 CONECT 339 129 CONECT 340 130 CONECT 341 131 CONECT 342 132 CONECT 343 133 CONECT 344 134 CONECT 345 135 CONECT 346 136 CONECT 347 137 CONECT 348 138 CONECT 349 139 CONECT 350 139 CONECT 351 140 CONECT 352 140 CONECT 353 141 CONECT 354 142 CONECT 355 143 CONECT 356 144 CONECT 357 145 CONECT 358 146 CONECT 359 147 CONECT 360 148 CONECT 361 148 CONECT 362 148 CONECT 363 149 CONECT 364 149 CONECT 365 150 CONECT 366 152 CONECT 367 153 CONECT 368 154 CONECT 369 155 CONECT 370 156 CONECT 371 157 CONECT 372 158 CONECT 373 159 CONECT 374 159 CONECT 375 160 CONECT 376 161 CONECT 377 161 CONECT 378 162 CONECT 379 163 CONECT 380 163 CONECT 381 164 CONECT 382 166 CONECT 383 167 CONECT 384 167 CONECT 385 168 CONECT 386 168 CONECT 387 169 CONECT 388 171 CONECT 389 172 CONECT 390 172 CONECT 391 173 CONECT 392 173 CONECT 393 174 CONECT 394 174 CONECT 395 175 CONECT 396 176 CONECT 397 178 CONECT 398 179 CONECT 399 180 CONECT 400 181 CONECT 401 182 CONECT 402 183 MASTER 0 0 0 0 0 0 0 0 402 0 822 0 END SMILES for NP0003967 (Ostreocin D)[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]6([H])O[C@]7([H])C([H])([H])[C@@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0003967 (Ostreocin D)InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64-,65-,67+,68+,69+,70+,71+,72+,73-,74-,75+,76-,77+,78-,79+,80-,81+,82+,83+,84+,85+,86-,87-,88+,89+,90-,91+,92+,93+,94+,95+,96-,97+,98-,99+,100+,101-,102+,104-,105-,106-,107+,108-,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123+,125+,126-,127-/m0/s1 3D Structure for NP0003967 (Ostreocin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C127H219N3O53 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2636.1170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2634.45338 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5R,6E,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,5R)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2S,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8S,9S,10R,12Z,17S,18R,19S,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1R,3S,5S,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-7-methyldec-6-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5R,6E,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,5R)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2S,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8S,9S,10R,12Z,17S,18R,19S,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1R,3S,5S,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-4,5,6-trihydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,5-tetrahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)carbamoyl]eth-1-en-1-yl]-7-methyldec-6-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](C[C@H]1O[C@H](\C=C/[C@@H](O)[C@H](O)CC2CC3CC(O2)C(CC[C@H]2O[C@H](CN)C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O)C(O)[C@H](O)[C@@H](O)CCC(=C)\C=C/C[C@@H](O)[C@@H](O)C(O)C\C=C\C=C/[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)CC2O[C@@H](C[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)CC[C@H](O)\C=C\[C@H](C)[C@@H](O)C[C@]2(O)O[C@@H](CC(O)C2O)C(O)[C@@H](O)CCCCCCCC23CC(C)CC(C)(O2)C(CCCCCCCC(O)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@H](C[C@H](O)C(O)C(\C)=C\[C@H](O)CCC(O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C127H219N3O53/c1-63(29-34-80(141)110(159)105(154)67(5)47-95-113(162)117(166)112(161)93(177-95)38-37-75(136)82(143)51-72-50-73-53-94(175-72)92(174-73)40-39-91-85(146)52-74(62-128)176-91)22-20-27-77(138)106(155)76(137)25-17-13-15-24-70(134)49-96-114(163)118(167)115(164)99(178-96)55-84(145)83(144)54-97-109(158)88(149)57-98(179-97)107(156)79(140)35-32-68(132)31-30-65(3)90(151)61-127(173)123(171)89(150)58-101(181-127)108(157)78(139)26-16-10-8-12-19-42-126-60-64(2)59-125(6,183-126)102(182-126)28-18-11-7-9-14-23-69(133)48-86(147)111(160)120(169)122-121(170)119(168)116(165)100(180-122)56-87(148)104(153)66(4)46-71(135)33-36-81(142)124(172)130-44-41-103(152)129-43-21-45-131/h13,15,17,20,22,24,30-31,37-38,41,44,46,64-65,67-102,104-123,131-151,153-171,173H,1,7-12,14,16,18-19,21,23,25-29,32-36,39-40,42-43,45,47-62,128H2,2-6H3,(H,129,152)(H,130,172)/b17-13+,22-20-,24-15-,31-30+,38-37-,44-41+,66-46+/t64?,65-,67+,68+,69?,70+,71+,72?,73?,74-,75+,76?,77+,78-,79+,80-,81?,82+,83+,84+,85+,86-,87-,88+,89?,90-,91+,92?,93+,94?,95+,96-,97?,98-,99+,100+,101-,102?,104?,105?,106-,107+,108?,109-,110+,111+,112+,113-,114-,115+,116-,117-,118+,119+,120-,121-,122+,123?,125?,126?,127-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QJZSVGZHSZCZHY-VTCJPEJPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | C-glycosyl compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002582 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445048 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583812 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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