Showing NP-Card for Mycoplanecin A (NP0021912)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:09:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021912 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mycoplanecin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mycoplanecin A is found in Actinoplanes, Actinoplanes awajinensis and Actinoplanes awajinensis subsp. mycoplanecinus subsp. nov. No. 41042. Mycoplanecin A was first documented in 1983 (PMID: 6630066). Based on a literature review very few articles have been published on (2S,4S)-4-ethyl-N-methyl-1-[(2S)-3-methyl-2-(N-methyl-2-oxobutanamido)butanoyl]-N-[(3S,6S,9R,11R,15R,18S,19R,25S,28S)-8,17,24-trihydroxy-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,14,21,27-pentaoxo-3-(propan-2-yl)-20-oxa-1,4,7,13,16,23,26-heptaazatricyclo[26.3.0.0⁹,¹³]Hentriaconta-7,16,23-trien-18-yl]pyrrolidine-2-carboxamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021912 (Mycoplanecin A)
Mrv1652307042108023D
186189 0 0 0 0 999 V2000
10.0046 -3.3669 -3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5415 -3.0860 -3.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2940 -2.0699 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2380 -2.2120 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2478 -1.0529 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 -1.0473 -2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -0.0104 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3835 0.8636 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 0.1914 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5063 1.5143 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1884 2.3407 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 1.9236 0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 3.2901 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2394 3.7188 1.3796 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1452 4.7389 1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6977 5.1467 2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 2.4493 2.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1623 1.3460 1.0266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0007 0.8021 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 0.5799 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.4641 -0.9442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 0.5823 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.0299 -1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3291 -1.3499 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.3795 -3.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9099 -2.9247 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2864 -3.3864 0.8834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1193 -4.5752 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4969 -4.6041 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -5.9015 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2244 -3.7977 -2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -4.4131 -0.8899 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0089 -2.1543 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2259 -2.7134 0.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2618 -2.4339 2.3234 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4977 -3.0514 2.8701 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6047 -4.5370 2.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4549 -5.2225 3.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8675 -5.0408 3.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3627 -0.8106 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 -0.0881 -1.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9796 -0.2670 -2.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.3004 0.6359 -3.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6691 1.2655 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7001 1.5703 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 2.3829 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0573 3.8345 -0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1799 4.3857 -1.6838 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2054 3.3115 -1.9520 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3687 2.3211 -0.8791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7486 2.5852 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 1.4972 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 3.7490 1.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 3.9735 2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 4.8631 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2188 6.1334 1.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.1465 7.6098 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 8.5398 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 4.6995 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 4.7881 2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4443 1.9014 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6352 1.0490 -2.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5852 0.8265 -3.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5608 -0.0353 1.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6416 0.8450 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1091 -1.4803 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5800 -3.3214 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4380 -2.7413 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1015 -4.4456 -3.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1760 -2.5558 -4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9882 -4.0114 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3012 0.3200 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4549 1.1980 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2564 1.7527 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3181 -0.5867 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5100 3.9661 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 3.2419 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 4.1044 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 4.3415 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 5.6376 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 4.2864 3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 5.7541 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 5.7898 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 2.4680 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 2.2806 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 0.5258 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 0.2385 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 1.6049 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 -0.1437 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 -0.0646 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 -3.3661 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 -1.9414 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -3.5018 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 -2.5307 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -4.6061 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 -5.1699 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 -3.6227 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -5.2387 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -6.7595 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 -5.9108 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -5.9506 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4553 -6.5020 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9134 -7.6219 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4941 -5.4579 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8045 -3.9011 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0975 -3.8114 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7105 -5.2509 4.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7760 -4.6913 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9706 8.7352 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8546 4.8970 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 3.8635 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 3.9224 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 1.9857 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 0.0229 -3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.8100 -3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 1.7620 -4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -0.0217 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 1.9144 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 0.7283 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6418 0.5616 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8110 -1.6942 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2799 -2.2058 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7172 -1.5824 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
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23108 1 1 0 0 0
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84186 1 0 0 0 0
M END
3D MOL for NP0021912 (Mycoplanecin A)
RDKit 3D
186189 0 0 0 0 0 0 0 0999 V2000
10.0046 -3.3669 -3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5415 -3.0860 -3.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2940 -2.0699 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2380 -2.2120 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2478 -1.0529 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 -1.0473 -2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -0.0104 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3835 0.8636 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 0.1914 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5063 1.5143 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1884 2.3407 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 1.9236 0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 3.2901 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 3.7188 1.3796 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1452 4.7389 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 5.1467 2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 2.4493 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 1.3460 1.0266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0007 0.8021 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 0.5799 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.4641 -0.9442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 0.5823 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.0299 -1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3291 -1.3499 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9099 -2.9247 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2864 -3.3864 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 -4.5752 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4969 -4.6041 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -5.9015 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4620 1.4972 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 3.7490 1.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 3.9735 2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 4.8631 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2188 6.1334 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 7.4046 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1465 7.6098 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 8.5398 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 4.6995 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 4.7881 2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 4.4553 0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 3.6430 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0451 2.1844 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 1.9014 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 1.3031 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 1.0490 -2.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5852 0.8265 -3.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5608 -0.0353 1.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6416 0.8450 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1091 -1.4803 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5800 -3.3214 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4380 -2.7413 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1015 -4.4456 -3.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1760 -2.5558 -4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9882 -4.0114 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3012 0.3200 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4549 1.1980 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2564 1.7527 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3181 -0.5867 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5100 3.9661 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 3.2419 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 4.1044 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 4.3415 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 5.6376 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 4.2864 3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 5.7541 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 5.7898 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 2.4680 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 2.2806 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 0.5258 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 0.2385 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 1.6049 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7464 -0.0646 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3500 -1.9414 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -3.5018 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 -2.5307 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -4.6061 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 -5.1699 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 -3.6227 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -5.2387 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -6.7595 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 -5.9108 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -5.9506 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9290 0.7222 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9636 -1.0642 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 1.6705 -3.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5761 0.3574 -4.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7764 4.2825 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1317 4.0511 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5589 2.8088 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 3.6088 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8546 4.8970 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8590 3.9224 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 1.9857 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 0.0229 -3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.8100 -3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 1.7620 -4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -0.0217 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 1.9144 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 0.7283 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6418 0.5616 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8110 -1.6942 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2799 -2.2058 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7172 -1.5824 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
43 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
68 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
9 82 1 0
82 83 1 0
82 84 1 0
18 12 1 0
80 23 1 0
39 34 1 0
63 59 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
8 90 1 0
8 91 1 0
8 92 1 0
9 93 1 6
13 94 1 0
13 95 1 0
14 96 1 1
15 97 1 0
15 98 1 0
16 99 1 0
16100 1 0
16101 1 0
17102 1 0
17103 1 0
18104 1 1
22105 1 0
22106 1 0
22107 1 0
23108 1 1
26109 1 0
27110 1 1
28111 1 0
28112 1 0
29113 1 1
30114 1 0
30115 1 0
30116 1 0
31117 1 0
31118 1 0
31119 1 0
35120 1 0
35121 1 0
36122 1 1
37123 1 0
37124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 1
42129 1 0
43130 1 1
44131 1 0
44132 1 0
45133 1 0
45134 1 0
46135 1 6
47136 1 0
47137 1 0
47138 1 0
48139 1 0
48140 1 0
48141 1 0
52142 1 0
52143 1 0
52144 1 0
53145 1 6
54146 1 6
55147 1 0
55148 1 0
55149 1 0
56150 1 0
56151 1 0
56152 1 0
60153 1 0
60154 1 0
61155 1 0
61156 1 0
62157 1 0
62158 1 0
63159 1 6
67160 1 0
67161 1 0
67162 1 0
68163 1 6
69164 1 0
69165 1 0
70166 1 6
71167 1 0
71168 1 0
71169 1 0
72170 1 0
72171 1 0
72172 1 0
75173 1 0
76174 1 0
76175 1 0
80176 1 6
81177 1 0
81178 1 0
81179 1 0
82180 1 1
83181 1 0
83182 1 0
83183 1 0
84184 1 0
84185 1 0
84186 1 0
M END
3D SDF for NP0021912 (Mycoplanecin A)
Mrv1652307042108023D
186189 0 0 0 0 999 V2000
10.0046 -3.3669 -3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5415 -3.0860 -3.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2940 -2.0699 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2380 -2.2120 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2478 -1.0529 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 -1.0473 -2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -0.0104 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3835 0.8636 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 0.1914 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5063 1.5143 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1884 2.3407 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 1.9236 0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 3.2901 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2394 3.7188 1.3796 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1452 4.7389 1.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6977 5.1467 2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 2.4493 2.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1623 1.3460 1.0266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0007 0.8021 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 0.5799 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.4641 -0.9442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 0.5823 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.0299 -1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3291 -1.3499 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.3795 -3.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 -2.5827 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 -2.9247 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2864 -3.3864 0.8834 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1193 -4.5752 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4969 -4.6041 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -5.9015 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0586 -3.7230 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 -3.7977 -2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -4.4131 -0.8899 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -5.7264 -1.4648 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1669 -6.3727 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9654 -7.6180 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -5.2495 0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2599 -4.0441 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9901 -2.8395 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -2.3734 -1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -2.1543 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2259 -2.7134 0.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2618 -2.4339 2.3234 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4977 -3.0514 2.8701 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6047 -4.5370 2.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4549 -5.2225 3.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8675 -5.0408 3.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4698 -2.3706 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2087 -3.3669 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0573 -1.1185 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3627 -0.8106 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 -0.0881 -1.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9796 -0.2670 -2.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4326 -0.1589 -2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3004 0.6359 -3.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6691 1.2655 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7001 1.5703 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 2.3829 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0573 3.8345 -0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1799 4.3857 -1.6838 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2054 3.3115 -1.9520 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3687 2.3211 -0.8791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7486 2.5852 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 1.4972 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 3.7490 1.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 3.9735 2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5835 4.8631 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2188 6.1334 1.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5573 7.4046 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1465 7.6098 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 8.5398 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 4.6995 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 4.7881 2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 4.4553 0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 3.6430 -0.8567 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0451 2.1844 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 1.9014 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 1.3031 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 1.0490 -2.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5852 0.8265 -3.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5608 -0.0353 1.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6416 0.8450 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1091 -1.4803 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5800 -3.3214 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4380 -2.7413 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1015 -4.4456 -3.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1760 -2.5558 -4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9882 -4.0114 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3012 0.3200 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4549 1.1980 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2564 1.7527 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3181 -0.5867 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5100 3.9661 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 3.2419 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 4.1044 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 4.3415 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 5.6376 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 4.2864 3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 5.7541 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 5.7898 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 2.4680 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 2.2806 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 0.5258 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 0.2385 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 1.6049 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 -0.1437 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 -0.0646 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 -3.3661 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 -1.9414 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -3.5018 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 -2.5307 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -4.6061 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 -5.1699 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 -3.6227 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -5.2387 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -6.7595 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 -5.9108 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -5.9506 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 -5.5603 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 -6.2806 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -6.5020 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 -8.5230 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 -7.6219 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 -7.5671 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 -5.4579 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 -5.3299 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 -3.9011 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -1.1050 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 -3.8114 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 -2.8745 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -1.3367 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4147 -2.5980 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5389 -2.8182 3.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5290 -4.9476 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4917 -6.2942 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 -4.8119 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7105 -5.2509 4.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8414 -6.1500 3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7760 -4.6913 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8292 -4.6634 4.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0167 -0.1747 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2915 -0.3722 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9689 -1.7617 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -0.2430 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6479 -1.3160 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9290 0.7222 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6701 -0.1491 -3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9636 -1.0642 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 1.6705 -3.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2177 0.5692 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5761 0.3574 -4.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7764 4.2825 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1317 4.0511 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 5.3473 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 4.6314 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 2.8088 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 3.6088 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0852 1.2763 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0972 4.3217 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 3.0783 2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 4.7459 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 4.9623 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 6.2060 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 6.1343 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6214 7.5140 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 7.4670 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 7.1710 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 8.7352 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 8.6408 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 8.2562 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 9.4904 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 4.8970 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 3.8635 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 3.9224 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 1.9857 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 0.0229 -3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.8100 -3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 1.7620 -4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -0.0217 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 1.9144 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 0.7283 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6418 0.5616 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8110 -1.6942 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2799 -2.2058 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7172 -1.5824 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
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7 8 1 0 0 0 0
7 9 1 0 0 0 0
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14 15 1 0 0 0 0
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26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
43 49 1 0 0 0 0
49 50 2 0 0 0 0
49 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
54 55 1 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
68 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
9 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
18 12 1 0 0 0 0
80 23 1 0 0 0 0
39 34 1 0 0 0 0
63 59 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 6 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 1 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
16101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 1 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 1 0 0 0
26109 1 0 0 0 0
27110 1 1 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 1 0 0 0
30114 1 0 0 0 0
30115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
35120 1 0 0 0 0
35121 1 0 0 0 0
36122 1 1 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 1 0 0 0
42129 1 0 0 0 0
43130 1 1 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 6 0 0 0
47136 1 0 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
48139 1 0 0 0 0
48140 1 0 0 0 0
48141 1 0 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 6 0 0 0
54146 1 6 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
56150 1 0 0 0 0
56151 1 0 0 0 0
56152 1 0 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
63159 1 6 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 6 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
70166 1 6 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
71169 1 0 0 0 0
72170 1 0 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
75173 1 0 0 0 0
76174 1 0 0 0 0
76175 1 0 0 0 0
80176 1 6 0 0 0
81177 1 0 0 0 0
81178 1 0 0 0 0
81179 1 0 0 0 0
82180 1 1 0 0 0
83181 1 0 0 0 0
83182 1 0 0 0 0
83183 1 0 0 0 0
84184 1 0 0 0 0
84185 1 0 0 0 0
84186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021912
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N(C(=O)C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H102N10O13/c1-19-40-29-46(71(32-40)61(83)50(37(11)12)67(17)59(81)47(72)20-2)58(80)68(18)51-39(14)84-48(73)30-62-52(74)44(27-35(7)8)65(15)57(79)43-22-21-25-69(43)60(82)49(36(9)10)66(16)55(77)41(24-23-33(3)4)63-53(75)45-28-38(13)31-70(45)56(78)42(26-34(5)6)64-54(51)76/h33-46,49-51H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)/t38-,39-,40+,41+,42-,43+,44+,45-,46+,49+,50+,51+/m1/s1
> <INCHI_KEY>
ICFLLAYTOVAMGO-ORZQNBSVSA-N
> <FORMULA>
C61H102N10O13
> <MOLECULAR_WEIGHT>
1183.544
> <EXACT_MASS>
1182.762783384
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
130.31974897202008
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S)-4-ethyl-N-methyl-1-[(2S)-3-methyl-2-(N-methyl-2-oxobutanamido)butanoyl]-N-[(3S,6S,9R,11R,15R,18S,19R,25S,28S)-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-(propan-2-yl)-20-oxa-1,4,7,13,16,23,26-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]pyrrolidine-2-carboxamide
> <ALOGPS_LOGP>
3.86
> <JCHEM_LOGP>
3.7356966573333366
> <ALOGPS_LOGS>
-4.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.22124215429407
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756816818916286
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4482460425434764
> <JCHEM_POLAR_SURFACE_AREA>
272.84000000000003
> <JCHEM_REFRACTIVITY>
313.3783
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4-ethyl-N-[(3S,6S,9R,11R,15R,18S,19R,25S,28S)-3-isopropyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]-N-methyl-1-[(2S)-3-methyl-2-(N-methyl-2-oxobutanamido)butanoyl]pyrrolidine-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021912 (Mycoplanecin A)
RDKit 3D
186189 0 0 0 0 0 0 0 0999 V2000
10.0046 -3.3669 -3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5415 -3.0860 -3.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2940 -2.0699 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2380 -2.2120 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2478 -1.0529 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2861 -1.0473 -2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -0.0104 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3835 0.8636 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 0.1914 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5063 1.5143 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1884 2.3407 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 1.9236 0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 3.2901 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 3.7188 1.3796 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1452 4.7389 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6977 5.1467 2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 2.4493 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 1.3460 1.0266 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0007 0.8021 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 0.5799 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.4641 -0.9442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 0.5823 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.0299 -1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3291 -1.3499 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.3795 -3.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 -2.5827 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 -2.9247 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2864 -3.3864 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 -4.5752 1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4969 -4.6041 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -5.9015 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0586 -3.7230 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 -3.7977 -2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -4.4131 -0.8899 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -5.7264 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -6.3727 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9654 -7.6180 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -5.2495 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 -4.0441 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9901 -2.8395 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -2.3734 -1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -2.1543 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2259 -2.7134 0.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2618 -2.4339 2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4977 -3.0514 2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6047 -4.5370 2.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021912 (Mycoplanecin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.005 -3.367 -3.275 0.00 0.00 C+0 HETATM 2 C UNK 0 8.541 -3.086 -3.110 0.00 0.00 C+0 HETATM 3 C UNK 0 8.294 -2.070 -2.011 0.00 0.00 C+0 HETATM 4 O UNK 0 7.238 -2.212 -1.390 0.00 0.00 O+0 HETATM 5 C UNK 0 9.248 -1.053 -1.768 0.00 0.00 C+0 HETATM 6 O UNK 0 10.286 -1.047 -2.518 0.00 0.00 O+0 HETATM 7 N UNK 0 9.209 -0.010 -0.776 0.00 0.00 N+0 HETATM 8 C UNK 0 10.383 0.864 -0.790 0.00 0.00 C+0 HETATM 9 C UNK 0 8.122 0.191 0.141 0.00 0.00 C+0 HETATM 10 C UNK 0 7.506 1.514 -0.129 0.00 0.00 C+0 HETATM 11 O UNK 0 8.188 2.341 -0.803 0.00 0.00 O+0 HETATM 12 N UNK 0 6.225 1.924 0.299 0.00 0.00 N+0 HETATM 13 C UNK 0 5.716 3.290 -0.001 0.00 0.00 C+0 HETATM 14 C UNK 0 5.239 3.719 1.380 0.00 0.00 C+0 HETATM 15 C UNK 0 4.145 4.739 1.256 0.00 0.00 C+0 HETATM 16 C UNK 0 3.698 5.147 2.637 0.00 0.00 C+0 HETATM 17 C UNK 0 4.758 2.449 2.050 0.00 0.00 C+0 HETATM 18 C UNK 0 5.162 1.346 1.027 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 0.802 0.365 0.00 0.00 C+0 HETATM 20 O UNK 0 3.016 0.580 1.212 0.00 0.00 O+0 HETATM 21 N UNK 0 3.690 0.464 -0.944 0.00 0.00 N+0 HETATM 22 C UNK 0 4.640 0.582 -2.013 0.00 0.00 C+0 HETATM 23 C UNK 0 2.333 -0.030 -1.251 0.00 0.00 C+0 HETATM 24 C UNK 0 2.329 -1.350 -1.903 0.00 0.00 C+0 HETATM 25 O UNK 0 2.598 -1.379 -3.158 0.00 0.00 O+0 HETATM 26 N UNK 0 2.066 -2.583 -1.313 0.00 0.00 N+0 HETATM 27 C UNK 0 0.910 -2.925 -0.457 0.00 0.00 C+0 HETATM 28 C UNK 0 1.286 -3.386 0.883 0.00 0.00 C+0 HETATM 29 C UNK 0 2.119 -4.575 1.108 0.00 0.00 C+0 HETATM 30 C UNK 0 3.497 -4.604 0.549 0.00 0.00 C+0 HETATM 31 C UNK 0 1.385 -5.902 0.874 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.059 -3.723 -1.230 0.00 0.00 C+0 HETATM 33 O UNK 0 0.224 -3.798 -2.507 0.00 0.00 O+0 HETATM 34 N UNK 0 -1.210 -4.413 -0.890 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.620 -5.726 -1.465 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.167 -6.373 -0.216 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.965 -7.618 -0.527 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.154 -5.250 0.155 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.260 -4.044 0.034 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.990 -2.840 -0.437 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.662 -2.373 -1.578 0.00 0.00 O+0 HETATM 42 N UNK 0 -4.009 -2.154 0.248 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.226 -2.713 0.800 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.262 -2.434 2.323 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.498 -3.051 2.870 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.605 -4.537 2.756 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.455 -5.223 3.512 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.867 -5.041 3.458 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.470 -2.371 0.120 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.209 -3.367 -0.292 0.00 0.00 O+0 HETATM 51 N UNK 0 -7.057 -1.119 -0.192 0.00 0.00 N+0 HETATM 52 C UNK 0 -8.363 -0.811 0.372 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.473 -0.088 -1.061 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.980 -0.267 -2.462 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.433 -0.159 -2.695 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.300 0.636 -3.474 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.669 1.266 -0.509 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.700 1.570 0.196 0.00 0.00 O+0 HETATM 59 N UNK 0 -5.798 2.383 -0.657 0.00 0.00 N+0 HETATM 60 C UNK 0 -6.057 3.834 -0.593 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.180 4.386 -1.684 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.205 3.312 -1.952 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.369 2.321 -0.879 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.749 2.585 0.427 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.462 1.497 1.085 0.00 0.00 O+0 HETATM 66 N UNK 0 -3.407 3.749 1.109 0.00 0.00 N+0 HETATM 67 C UNK 0 -3.858 3.974 2.481 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.583 4.863 0.622 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.219 6.133 1.130 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.557 7.405 0.707 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.147 7.610 1.116 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.364 8.540 1.364 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.191 4.699 1.126 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.021 4.788 2.381 0.00 0.00 O+0 HETATM 75 N UNK 0 -0.059 4.455 0.339 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.008 3.643 -0.857 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.045 2.184 -0.562 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.444 1.901 0.599 0.00 0.00 O+0 HETATM 79 O UNK 0 0.333 1.303 -1.513 0.00 0.00 O+0 HETATM 80 C UNK 0 1.635 1.049 -2.028 0.00 0.00 C+0 HETATM 81 C UNK 0 1.585 0.827 -3.519 0.00 0.00 C+0 HETATM 82 C UNK 0 8.561 -0.035 1.539 0.00 0.00 C+0 HETATM 83 C UNK 0 9.642 0.845 2.083 0.00 0.00 C+0 HETATM 84 C UNK 0 9.109 -1.480 1.655 0.00 0.00 C+0 HETATM 85 H UNK 0 10.580 -3.321 -2.322 0.00 0.00 H+0 HETATM 86 H UNK 0 10.438 -2.741 -4.086 0.00 0.00 H+0 HETATM 87 H UNK 0 10.101 -4.446 -3.614 0.00 0.00 H+0 HETATM 88 H UNK 0 8.176 -2.556 -4.034 0.00 0.00 H+0 HETATM 89 H UNK 0 7.988 -4.011 -2.930 0.00 0.00 H+0 HETATM 90 H UNK 0 11.301 0.320 -0.484 0.00 0.00 H+0 HETATM 91 H UNK 0 10.455 1.198 -1.855 0.00 0.00 H+0 HETATM 92 H UNK 0 10.256 1.753 -0.198 0.00 0.00 H+0 HETATM 93 H UNK 0 7.318 -0.587 -0.059 0.00 0.00 H+0 HETATM 94 H UNK 0 6.510 3.966 -0.306 0.00 0.00 H+0 HETATM 95 H UNK 0 4.905 3.242 -0.723 0.00 0.00 H+0 HETATM 96 H UNK 0 6.099 4.104 1.953 0.00 0.00 H+0 HETATM 97 H UNK 0 3.252 4.341 0.740 0.00 0.00 H+0 HETATM 98 H UNK 0 4.559 5.638 0.755 0.00 0.00 H+0 HETATM 99 H UNK 0 3.526 4.286 3.309 0.00 0.00 H+0 HETATM 100 H UNK 0 2.752 5.754 2.602 0.00 0.00 H+0 HETATM 101 H UNK 0 4.475 5.790 3.123 0.00 0.00 H+0 HETATM 102 H UNK 0 3.652 2.468 2.030 0.00 0.00 H+0 HETATM 103 H UNK 0 5.217 2.281 3.025 0.00 0.00 H+0 HETATM 104 H UNK 0 5.583 0.526 1.684 0.00 0.00 H+0 HETATM 105 H UNK 0 5.646 0.239 -1.661 0.00 0.00 H+0 HETATM 106 H UNK 0 4.756 1.605 -2.394 0.00 0.00 H+0 HETATM 107 H UNK 0 4.447 -0.144 -2.866 0.00 0.00 H+0 HETATM 108 H UNK 0 1.746 -0.065 -0.278 0.00 0.00 H+0 HETATM 109 H UNK 0 2.731 -3.366 -1.493 0.00 0.00 H+0 HETATM 110 H UNK 0 0.350 -1.941 -0.279 0.00 0.00 H+0 HETATM 111 H UNK 0 0.378 -3.502 1.544 0.00 0.00 H+0 HETATM 112 H UNK 0 1.829 -2.531 1.399 0.00 0.00 H+0 HETATM 113 H UNK 0 2.279 -4.606 2.244 0.00 0.00 H+0 HETATM 114 H UNK 0 4.200 -5.170 1.256 0.00 0.00 H+0 HETATM 115 H UNK 0 3.969 -3.623 0.467 0.00 0.00 H+0 HETATM 116 H UNK 0 3.540 -5.239 -0.362 0.00 0.00 H+0 HETATM 117 H UNK 0 2.058 -6.760 1.077 0.00 0.00 H+0 HETATM 118 H UNK 0 1.011 -5.911 -0.146 0.00 0.00 H+0 HETATM 119 H UNK 0 0.596 -5.951 1.650 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.499 -5.560 -2.136 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.828 -6.281 -1.932 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.455 -6.502 0.591 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.408 -8.523 -0.267 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.913 -7.622 0.046 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.254 -7.567 -1.601 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.494 -5.458 1.186 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.930 -5.330 -0.625 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.805 -3.901 1.022 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.906 -1.105 0.411 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.098 -3.811 0.780 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.355 -2.874 2.731 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.338 -1.337 2.492 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.415 -2.598 2.423 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.539 -2.818 3.978 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.529 -4.948 1.734 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.492 -6.294 3.193 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.478 -4.812 3.281 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.710 -5.251 4.601 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.841 -6.150 3.408 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.776 -4.691 2.970 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.829 -4.663 4.480 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.017 -0.175 -0.188 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.291 -0.372 1.402 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.969 -1.762 0.546 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.370 -0.243 -1.142 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.648 -1.316 -2.789 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.929 0.722 -2.314 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.670 -0.149 -3.815 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.964 -1.064 -2.344 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.624 1.671 -3.253 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.218 0.569 -3.280 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.576 0.357 -4.512 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.776 4.282 0.355 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.132 4.051 -0.753 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.689 5.347 -1.391 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.835 4.631 -2.555 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.559 2.809 -2.911 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.182 3.609 -2.204 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.085 1.276 -1.238 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.097 4.322 3.167 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.320 3.078 2.946 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.686 4.746 2.495 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.529 4.962 -0.451 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.282 6.206 0.780 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.212 6.134 2.263 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.621 7.514 -0.409 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.999 7.467 2.217 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.375 7.171 0.485 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.971 8.735 1.005 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.929 8.641 2.397 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.412 8.256 1.404 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.182 9.490 0.814 0.00 0.00 H+0 HETATM 173 H UNK 0 0.855 4.897 0.635 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.961 3.864 -1.417 0.00 0.00 H+0 HETATM 175 H UNK 0 0.859 3.922 -1.482 0.00 0.00 H+0 HETATM 176 H UNK 0 2.210 1.986 -1.880 0.00 0.00 H+0 HETATM 177 H UNK 0 0.930 0.023 -3.851 0.00 0.00 H+0 HETATM 178 H UNK 0 2.614 0.810 -3.912 0.00 0.00 H+0 HETATM 179 H UNK 0 1.145 1.762 -4.004 0.00 0.00 H+0 HETATM 180 H UNK 0 7.742 -0.022 2.288 0.00 0.00 H+0 HETATM 181 H UNK 0 9.362 1.914 1.915 0.00 0.00 H+0 HETATM 182 H UNK 0 9.615 0.728 3.224 0.00 0.00 H+0 HETATM 183 H UNK 0 10.642 0.562 1.763 0.00 0.00 H+0 HETATM 184 H UNK 0 9.811 -1.694 0.841 0.00 0.00 H+0 HETATM 185 H UNK 0 8.280 -2.206 1.763 0.00 0.00 H+0 HETATM 186 H UNK 0 9.717 -1.582 2.596 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 90 91 92 CONECT 9 7 10 82 93 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 18 CONECT 13 12 14 94 95 CONECT 14 13 15 17 96 CONECT 15 14 16 97 98 CONECT 16 15 99 100 101 CONECT 17 14 18 102 103 CONECT 18 17 19 12 104 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 105 106 107 CONECT 23 21 24 80 108 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 109 CONECT 27 26 28 32 110 CONECT 28 27 29 111 112 CONECT 29 28 30 31 113 CONECT 30 29 114 115 116 CONECT 31 29 117 118 119 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 120 121 CONECT 36 35 37 38 122 CONECT 37 36 123 124 125 CONECT 38 36 39 126 127 CONECT 39 38 40 34 128 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 129 CONECT 43 42 44 49 130 CONECT 44 43 45 131 132 CONECT 45 44 46 133 134 CONECT 46 45 47 48 135 CONECT 47 46 136 137 138 CONECT 48 46 139 140 141 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 142 143 144 CONECT 53 51 54 57 145 CONECT 54 53 55 56 146 CONECT 55 54 147 148 149 CONECT 56 54 150 151 152 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 63 CONECT 60 59 61 153 154 CONECT 61 60 62 155 156 CONECT 62 61 63 157 158 CONECT 63 62 64 59 159 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 160 161 162 CONECT 68 66 69 73 163 CONECT 69 68 70 164 165 CONECT 70 69 71 72 166 CONECT 71 70 167 168 169 CONECT 72 70 170 171 172 CONECT 73 68 74 75 CONECT 74 73 CONECT 75 73 76 173 CONECT 76 75 77 174 175 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 81 23 176 CONECT 81 80 177 178 179 CONECT 82 9 83 84 180 CONECT 83 82 181 182 183 CONECT 84 82 184 185 186 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 8 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 13 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 15 CONECT 99 16 CONECT 100 16 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 18 CONECT 105 22 CONECT 106 22 CONECT 107 22 CONECT 108 23 CONECT 109 26 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 30 CONECT 116 30 CONECT 117 31 CONECT 118 31 CONECT 119 31 CONECT 120 35 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 42 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 47 CONECT 138 47 CONECT 139 48 CONECT 140 48 CONECT 141 48 CONECT 142 52 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 55 CONECT 150 56 CONECT 151 56 CONECT 152 56 CONECT 153 60 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 62 CONECT 159 63 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 71 CONECT 169 71 CONECT 170 72 CONECT 171 72 CONECT 172 72 CONECT 173 75 CONECT 174 76 CONECT 175 76 CONECT 176 80 CONECT 177 81 CONECT 178 81 CONECT 179 81 CONECT 180 82 CONECT 181 83 CONECT 182 83 CONECT 183 83 CONECT 184 84 CONECT 185 84 CONECT 186 84 MASTER 0 0 0 0 0 0 0 0 186 0 378 0 END SMILES for NP0021912 (Mycoplanecin A)[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N(C(=O)C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0021912 (Mycoplanecin A)InChI=1S/C61H102N10O13/c1-19-40-29-46(71(32-40)61(83)50(37(11)12)67(17)59(81)47(72)20-2)58(80)68(18)51-39(14)84-48(73)30-62-52(74)44(27-35(7)8)65(15)57(79)43-22-21-25-69(43)60(82)49(36(9)10)66(16)55(77)41(24-23-33(3)4)63-53(75)45-28-38(13)31-70(45)56(78)42(26-34(5)6)64-54(51)76/h33-46,49-51H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)/t38-,39-,40+,41+,42-,43+,44+,45-,46+,49+,50+,51+/m1/s1 3D Structure for NP0021912 (Mycoplanecin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H102N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1183.5440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1182.76278 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S)-4-ethyl-N-methyl-1-[(2S)-3-methyl-2-(N-methyl-2-oxobutanamido)butanoyl]-N-[(3S,6S,9R,11R,15R,18S,19R,25S,28S)-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-(propan-2-yl)-20-oxa-1,4,7,13,16,23,26-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]pyrrolidine-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S)-4-ethyl-N-[(3S,6S,9R,11R,15R,18S,19R,25S,28S)-3-isopropyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]-N-methyl-1-[(2S)-3-methyl-2-(N-methyl-2-oxobutanamido)butanoyl]pyrrolidine-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)[C@H]1[C@@H](C)OC(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(C)C)NC(=O)[C@H]2C[C@@H](C)CN2C(=O)[C@@H](CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H102N10O13/c1-19-40-29-46(71(32-40)61(83)50(37(11)12)67(17)59(81)47(72)20-2)58(80)68(18)51-39(14)84-48(73)30-62-52(74)44(27-35(7)8)65(15)57(79)43-22-21-25-69(43)60(82)49(36(9)10)66(16)55(77)41(24-23-33(3)4)63-53(75)45-28-38(13)31-70(45)56(78)42(26-34(5)6)64-54(51)76/h33-46,49-51H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)/t38-,39-,40+,41+,42-,43+,44+,45-,46+,49+,50+,51+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ICFLLAYTOVAMGO-ORZQNBSVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020945 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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