Showing NP-Card for Micropeptin KT1042 (NP0010609)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:04:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:06:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010609 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Micropeptin KT1042 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Micropeptin KT1042 is found in Microcystis aeruginosa. Micropeptin KT1042 was first documented in 2012 (PMID: 22280481). Based on a literature review very few articles have been published on Micropeptin KT1042. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010609 (Micropeptin KT1042)Mrv1652307012121333D 145149 0 0 0 0 999 V2000 -7.4961 2.5393 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1895 1.8939 -0.8999 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6141 0.6984 -0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4224 -0.3642 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 0.9378 0.6803 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9682 -0.2300 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 0.1201 2.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -1.6109 1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 -2.5007 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -2.3463 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3231 -3.4196 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8386 -4.6677 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1064 -5.1548 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5648 -6.2903 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 -7.0614 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -6.5988 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -5.4385 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 -1.6557 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -1.1000 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.5045 0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -2.2874 0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9317 -3.3309 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4819 -3.9384 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -4.5418 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.4909 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.1628 2.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -1.0221 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.1467 -0.9483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0193 -0.9205 -2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 0.7574 -0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1713 0.0531 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 0.2213 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 0.7850 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -0.4276 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6462 -0.9244 1.8298 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4487 -1.4931 2.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2533 -0.5338 3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -1.1160 4.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 0.6729 3.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 0.2303 0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 0.9264 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1547 1.9689 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8638 -0.2213 1.3653 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7878 0.2447 2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3734 -0.3106 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3833 -1.3287 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6845 -1.1380 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7242 -1.9601 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4084 -3.1575 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4390 -4.0168 -1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1400 -3.3905 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0400 -2.5351 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 2.0121 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 2.3505 0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 2.7259 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 3.6943 -0.6615 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9093 4.5540 -1.4573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3720 5.6723 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 5.7009 -3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 6.9091 -4.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 8.0847 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 9.3270 -3.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 8.0208 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 6.8760 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 3.0322 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 2.5629 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.8581 -1.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0805 2.3315 -0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9593 3.2721 0.8514 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0536 3.1784 1.8595 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4219 3.0774 1.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6476 4.2372 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 1.8556 0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 1.9388 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 1.7032 -1.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 3.2761 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 1.8619 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2731 3.1916 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2536 1.6792 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3070 2.7001 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 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-1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -4.9182 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -4.3978 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -5.0507 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -5.3345 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.5169 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.0890 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.3494 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -1.8859 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 1.0981 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.4932 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.4740 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -1.7443 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -0.0868 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -2.0231 3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 -2.2328 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2263 -1.3227 3.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -1.3220 5.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 1.4359 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -1.1383 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 -0.3583 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 -0.4340 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 0.7243 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8758 -0.1761 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7223 -1.7394 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6571 -4.7468 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8823 -4.2530 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 -2.7348 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 2.6228 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 4.4083 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 3.8758 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 4.9451 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 4.8638 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 6.9723 -5.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 9.9534 -4.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 8.9365 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 6.8025 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 3.0990 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 1.3934 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 2.9336 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 4.3305 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 2.3626 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 4.1079 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 3.0169 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 4.6131 0.2890 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 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 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 37 38 1 0 0 0 0 37 39 2 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 30 53 1 0 0 0 0 53 54 2 0 0 0 0 53 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0 0 0 35114 1 0 0 0 0 36115 1 0 0 0 0 36116 1 0 0 0 0 38117 1 0 0 0 0 38118 1 0 0 0 0 40119 1 0 0 0 0 43120 1 1 0 0 0 44121 1 0 0 0 0 45122 1 0 0 0 0 45123 1 0 0 0 0 47124 1 0 0 0 0 48125 1 0 0 0 0 50126 1 0 0 0 0 51127 1 0 0 0 0 52128 1 0 0 0 0 55129 1 0 0 0 0 56130 1 1 0 0 0 57131 1 0 0 0 0 57132 1 0 0 0 0 59133 1 0 0 0 0 60134 1 0 0 0 0 62135 1 0 0 0 0 63136 1 0 0 0 0 64137 1 0 0 0 0 67138 1 0 0 0 0 68139 1 1 0 0 0 69140 1 0 0 0 0 69141 1 0 0 0 0 70142 1 0 0 0 0 70143 1 0 0 0 0 71144 1 1 0 0 0 72145 1 0 0 0 0 M END 3D MOL for NP0010609 (Micropeptin KT1042)RDKit 3D 145149 0 0 0 0 0 0 0 0999 V2000 -7.4961 2.5393 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1895 1.8939 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 0.6984 -0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4224 -0.3642 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 0.9378 0.6803 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9682 -0.2300 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 0.1201 2.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -1.6109 1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 -2.5007 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -2.3463 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3231 -3.4196 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8386 -4.6677 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1064 -5.1548 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5648 -6.2903 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 -7.0614 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -6.5988 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -5.4385 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 -1.6557 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -1.1000 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.5045 0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -2.2874 0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9317 -3.3309 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4819 -3.9384 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -4.5418 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.4909 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.1628 2.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -1.0221 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.1467 -0.9483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0193 -0.9205 -2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 0.7574 -0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1713 0.0531 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 0.2213 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 0.7850 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -0.4276 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6462 -0.9244 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -1.4931 2.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -0.5338 3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -1.1160 4.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 0.6729 3.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 0.2303 0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 0.9264 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1547 1.9689 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8638 -0.2213 1.3653 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7878 0.2447 2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3734 -0.3106 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 -1.3287 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6845 -1.1380 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7242 -1.9601 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4084 -3.1575 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 30 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 56 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 73 5 1 0 0 0 0 17 12 1 0 0 0 0 52 46 1 0 0 0 0 64 58 1 0 0 0 0 74 68 1 0 0 0 0 1 76 1 0 0 0 0 1 77 1 0 0 0 0 1 78 1 0 0 0 0 2 79 1 0 0 0 0 2 80 1 0 0 0 0 3 81 1 1 0 0 0 4 82 1 0 0 0 0 4 83 1 0 0 0 0 4 84 1 0 0 0 0 5 85 1 1 0 0 0 9 86 1 0 0 0 0 9 87 1 0 0 0 0 9 88 1 0 0 0 0 10 89 1 1 0 0 0 11 90 1 0 0 0 0 11 91 1 0 0 0 0 13 92 1 0 0 0 0 14 93 1 0 0 0 0 15 94 1 0 0 0 0 16 95 1 0 0 0 0 17 96 1 0 0 0 0 20 97 1 0 0 0 0 21 98 1 1 0 0 0 22 99 1 6 0 0 0 23100 1 0 0 0 0 23101 1 0 0 0 0 23102 1 0 0 0 0 24103 1 0 0 0 0 24104 1 0 0 0 0 24105 1 0 0 0 0 28106 1 6 0 0 0 29107 1 0 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 30110 1 6 0 0 0 31111 1 0 0 0 0 34112 1 6 0 0 0 35113 1 0 0 0 0 35114 1 0 0 0 0 36115 1 0 0 0 0 36116 1 0 0 0 0 38117 1 0 0 0 0 38118 1 0 0 0 0 40119 1 0 0 0 0 43120 1 1 0 0 0 44121 1 0 0 0 0 45122 1 0 0 0 0 45123 1 0 0 0 0 47124 1 0 0 0 0 48125 1 0 0 0 0 50126 1 0 0 0 0 51127 1 0 0 0 0 52128 1 0 0 0 0 55129 1 0 0 0 0 56130 1 1 0 0 0 57131 1 0 0 0 0 57132 1 0 0 0 0 59133 1 0 0 0 0 60134 1 0 0 0 0 62135 1 0 0 0 0 63136 1 0 0 0 0 64137 1 0 0 0 0 67138 1 0 0 0 0 68139 1 1 0 0 0 69140 1 0 0 0 0 69141 1 0 0 0 0 70142 1 0 0 0 0 70143 1 0 0 0 0 71144 1 1 0 0 0 72145 1 0 0 0 0 M END > <DATABASE_ID> NP0010609 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C53H70N8O14/c1-7-29(4)45-52(73)60(6)39(26-31-11-9-8-10-12-31)48(69)58-43(28(2)3)53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(45)51(37)72/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,36+,37+,38+,39+,40-,42-,43+,44+,45+/m1/s1 > <INCHI_KEY> JRUSMDKOMMRBPY-RILALQOVSA-N > <FORMULA> C53H70N8O14 > <MOLECULAR_WEIGHT> 1043.185 > <EXACT_MASS> 1042.501148966 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 145 > <JCHEM_AVERAGE_POLARIZABILITY> 110.85257723457104 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide > <ALOGPS_LOGP> 1.94 > <JCHEM_LOGP> 1.1314041676666653 > <ALOGPS_LOGS> -4.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.795940637908604 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.198907021536959 > <JCHEM_PKA_STRONGEST_BASIC> -3.6282437993424432 > <JCHEM_POLAR_SURFACE_AREA> 336.42999999999995 > <JCHEM_REFRACTIVITY> 269.1416000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.04e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010609 (Micropeptin KT1042)RDKit 3D 145149 0 0 0 0 0 0 0 0999 V2000 -7.4961 2.5393 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1895 1.8939 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 0.6984 -0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4224 -0.3642 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 0.9378 0.6803 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9682 -0.2300 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 0.1201 2.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -1.6109 1.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 -2.5007 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -2.3463 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3231 -3.4196 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8386 -4.6677 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1064 -5.1548 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5648 -6.2903 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 -7.0614 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -6.5988 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -5.4385 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 -1.6557 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -1.1000 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.5045 0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -2.2874 0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9317 -3.3309 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4819 -3.9384 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -4.5418 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.4909 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.1628 2.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -1.0221 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.1467 -0.9483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0193 -0.9205 -2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 0.7574 -0.8768 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1713 0.0531 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 0.2213 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 0.7850 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -0.4276 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6462 -0.9244 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -1.4931 2.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -0.5338 3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -1.1160 4.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 0.6729 3.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 0.2303 0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 0.9264 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1547 1.9689 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8638 -0.2213 1.3653 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7878 0.2447 2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3734 -0.3106 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 -1.3287 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6845 -1.1380 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7242 -1.9601 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4084 -3.1575 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4390 -4.0168 -1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1400 -3.3905 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0400 -2.5351 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 2.0121 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 2.3505 0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 2.7259 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 3.6943 -0.6615 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9093 4.5540 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 5.6723 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 5.7009 -3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 6.9091 -4.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 8.0847 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 9.3270 -3.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 8.0208 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 6.8760 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 3.0322 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 2.5629 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.8581 -1.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0805 2.3315 -0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9593 3.2721 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 3.1784 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4219 3.0774 1.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6476 4.2372 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 1.8556 0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 1.9388 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 1.7032 -1.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 3.2761 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 1.8619 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2731 3.1916 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2536 1.6792 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3070 2.7001 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4379 0.2900 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3173 -0.6949 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 -0.0133 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9774 -1.2641 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 1.5270 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 -3.4312 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 -1.9845 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5699 -2.7329 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -3.0489 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3181 -2.9761 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -3.5445 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 -4.5408 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 -6.6602 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0070 -7.9483 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 -7.2259 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 -5.1636 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -0.4865 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -2.9434 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -2.8818 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -3.2024 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -4.1763 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -4.9182 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 -4.3978 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -5.0507 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -5.3345 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.5169 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.0890 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.3494 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -1.8859 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 1.0981 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.4932 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.4740 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -1.7443 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -0.0868 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -2.0231 3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 -2.2328 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2263 -1.3227 3.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -1.3220 5.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 1.4359 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -1.1383 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 -0.3583 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 -0.4340 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 0.7243 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8758 -0.1761 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7223 -1.7394 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6571 -4.7468 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8823 -4.2530 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 -2.7348 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 2.6228 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 4.4083 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 3.8758 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 4.9451 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 4.8638 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 6.9723 -5.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 9.9534 -4.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 8.9365 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 6.8025 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 3.0990 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 1.3934 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 2.9336 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 4.3305 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 2.3626 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 4.1079 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 3.0169 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 4.6131 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 10 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 21 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 34 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 49 51 1 0 51 52 2 0 30 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 61 62 1 0 61 63 1 0 63 64 2 0 56 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 74 75 2 0 73 5 1 0 17 12 1 0 52 46 1 0 64 58 1 0 74 68 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 1 4 82 1 0 4 83 1 0 4 84 1 0 5 85 1 1 9 86 1 0 9 87 1 0 9 88 1 0 10 89 1 1 11 90 1 0 11 91 1 0 13 92 1 0 14 93 1 0 15 94 1 0 16 95 1 0 17 96 1 0 20 97 1 0 21 98 1 1 22 99 1 6 23100 1 0 23101 1 0 23102 1 0 24103 1 0 24104 1 0 24105 1 0 28106 1 6 29107 1 0 29108 1 0 29109 1 0 30110 1 6 31111 1 0 34112 1 6 35113 1 0 35114 1 0 36115 1 0 36116 1 0 38117 1 0 38118 1 0 40119 1 0 43120 1 1 44121 1 0 45122 1 0 45123 1 0 47124 1 0 48125 1 0 50126 1 0 51127 1 0 52128 1 0 55129 1 0 56130 1 1 57131 1 0 57132 1 0 59133 1 0 60134 1 0 62135 1 0 63136 1 0 64137 1 0 67138 1 0 68139 1 1 69140 1 0 69141 1 0 70142 1 0 70143 1 0 71144 1 1 72145 1 0 M END PDB for NP0010609 (Micropeptin KT1042)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 -7.496 2.539 -1.999 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.190 1.894 -0.900 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.614 0.698 -0.234 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.422 -0.364 -1.310 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.471 0.938 0.680 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.968 -0.230 1.439 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.554 0.120 2.672 0.00 0.00 O+0 HETATM 8 N UNK 0 -5.782 -1.611 1.284 0.00 0.00 N+0 HETATM 9 C UNK 0 -6.668 -2.501 2.103 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.859 -2.346 0.459 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.323 -3.420 -0.432 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.839 -4.668 0.171 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.106 -5.155 0.094 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.565 -6.290 0.677 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.651 -7.061 1.444 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.383 -6.599 1.548 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.941 -5.439 0.945 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.639 -1.656 -0.018 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.778 -1.100 -1.184 0.00 0.00 O+0 HETATM 20 N UNK 0 -2.395 -1.504 0.561 0.00 0.00 N+0 HETATM 21 C UNK 0 -1.207 -2.287 0.670 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.932 -3.331 -0.382 0.00 0.00 C+0 HETATM 23 C UNK 0 0.482 -3.938 -0.158 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.781 -4.542 -0.351 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.010 -1.491 0.921 0.00 0.00 C+0 HETATM 26 O UNK 0 0.113 -1.163 2.211 0.00 0.00 O+0 HETATM 27 O UNK 0 0.939 -1.022 0.143 0.00 0.00 O+0 HETATM 28 C UNK 0 0.986 -0.147 -0.948 0.00 0.00 C+0 HETATM 29 C UNK 0 1.019 -0.921 -2.226 0.00 0.00 C+0 HETATM 30 C UNK 0 2.155 0.757 -0.877 0.00 0.00 C+0 HETATM 31 N UNK 0 3.171 0.053 -0.050 0.00 0.00 N+0 HETATM 32 C UNK 0 4.544 0.221 -0.390 0.00 0.00 C+0 HETATM 33 O UNK 0 4.978 0.785 -1.326 0.00 0.00 O+0 HETATM 34 C UNK 0 5.480 -0.428 0.656 0.00 0.00 C+0 HETATM 35 C UNK 0 4.646 -0.924 1.830 0.00 0.00 C+0 HETATM 36 C UNK 0 5.449 -1.493 2.935 0.00 0.00 C+0 HETATM 37 C UNK 0 6.253 -0.534 3.723 0.00 0.00 C+0 HETATM 38 N UNK 0 7.363 -1.116 4.449 0.00 0.00 N+0 HETATM 39 O UNK 0 6.028 0.673 3.788 0.00 0.00 O+0 HETATM 40 N UNK 0 6.568 0.230 0.928 0.00 0.00 N+0 HETATM 41 C UNK 0 7.713 0.926 1.213 0.00 0.00 C+0 HETATM 42 O UNK 0 8.155 1.969 1.392 0.00 0.00 O+0 HETATM 43 C UNK 0 8.864 -0.221 1.365 0.00 0.00 C+0 HETATM 44 O UNK 0 9.788 0.245 2.180 0.00 0.00 O+0 HETATM 45 C UNK 0 9.373 -0.311 -0.078 0.00 0.00 C+0 HETATM 46 C UNK 0 10.383 -1.329 -0.308 0.00 0.00 C+0 HETATM 47 C UNK 0 11.684 -1.138 0.017 0.00 0.00 C+0 HETATM 48 C UNK 0 12.724 -1.960 -0.253 0.00 0.00 C+0 HETATM 49 C UNK 0 12.408 -3.158 -0.950 0.00 0.00 C+0 HETATM 50 O UNK 0 13.439 -4.017 -1.233 0.00 0.00 O+0 HETATM 51 C UNK 0 11.140 -3.390 -1.301 0.00 0.00 C+0 HETATM 52 C UNK 0 10.040 -2.535 -1.023 0.00 0.00 C+0 HETATM 53 C UNK 0 1.852 2.012 -0.026 0.00 0.00 C+0 HETATM 54 O UNK 0 2.929 2.350 0.609 0.00 0.00 O+0 HETATM 55 N UNK 0 0.732 2.726 0.141 0.00 0.00 N+0 HETATM 56 C UNK 0 -0.020 3.694 -0.662 0.00 0.00 C+0 HETATM 57 C UNK 0 0.909 4.554 -1.457 0.00 0.00 C+0 HETATM 58 C UNK 0 0.372 5.672 -2.189 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.013 5.701 -3.477 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.459 6.909 -4.048 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.525 8.085 -3.345 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.930 9.327 -3.816 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.111 8.021 -1.991 0.00 0.00 C+0 HETATM 64 C UNK 0 0.311 6.876 -1.442 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.972 3.032 -1.572 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.389 2.563 -2.600 0.00 0.00 O+0 HETATM 67 N UNK 0 -2.332 2.858 -1.466 0.00 0.00 N+0 HETATM 68 C UNK 0 -3.080 2.332 -0.278 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.959 3.272 0.851 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.054 3.178 1.859 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.422 3.077 1.220 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.648 4.237 0.538 0.00 0.00 O+0 HETATM 73 N UNK 0 -5.442 1.856 0.310 0.00 0.00 N+0 HETATM 74 C UNK 0 -4.442 1.939 -0.669 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.514 1.703 -1.957 0.00 0.00 O+0 HETATM 76 H UNK 0 -6.701 3.276 -1.728 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.154 1.862 -2.815 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.273 3.192 -2.534 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.254 1.679 -1.193 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.307 2.700 -0.069 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.438 0.290 0.426 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.317 -0.695 -1.303 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.685 -0.013 -2.316 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.977 -1.264 -1.108 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.046 1.527 1.499 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.154 -3.431 2.361 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.928 -1.984 3.071 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.570 -2.733 1.522 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.333 -3.049 1.321 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.318 -2.976 -0.918 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.640 -3.545 -1.286 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.794 -4.541 -0.508 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.560 -6.660 0.597 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.007 -7.948 1.928 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.665 -7.226 2.125 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.932 -5.164 1.124 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.235 -0.487 1.019 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.444 -2.943 1.595 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.943 -2.882 -1.380 0.00 0.00 H+0 HETATM 100 H UNK 0 1.145 -3.202 0.309 0.00 0.00 H+0 HETATM 101 H UNK 0 0.867 -4.176 -1.195 0.00 0.00 H+0 HETATM 102 H UNK 0 0.418 -4.918 0.340 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.793 -4.398 -0.715 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.716 -5.051 0.671 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.363 -5.335 -1.040 0.00 0.00 H+0 HETATM 106 H UNK 0 0.096 0.517 -0.881 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.010 -1.089 -2.644 0.00 0.00 H+0 HETATM 108 H UNK 0 1.628 -0.349 -2.962 0.00 0.00 H+0 HETATM 109 H UNK 0 1.547 -1.886 -2.118 0.00 0.00 H+0 HETATM 110 H UNK 0 2.655 1.098 -1.773 0.00 0.00 H+0 HETATM 111 H UNK 0 2.769 -0.493 0.709 0.00 0.00 H+0 HETATM 112 H UNK 0 5.743 -1.474 0.092 0.00 0.00 H+0 HETATM 113 H UNK 0 3.978 -1.744 1.461 0.00 0.00 H+0 HETATM 114 H UNK 0 3.978 -0.087 2.219 0.00 0.00 H+0 HETATM 115 H UNK 0 4.782 -2.023 3.619 0.00 0.00 H+0 HETATM 116 H UNK 0 6.186 -2.233 2.464 0.00 0.00 H+0 HETATM 117 H UNK 0 8.226 -1.323 3.981 0.00 0.00 H+0 HETATM 118 H UNK 0 7.256 -1.322 5.521 0.00 0.00 H+0 HETATM 119 H UNK 0 5.856 1.436 1.047 0.00 0.00 H+0 HETATM 120 H UNK 0 8.398 -1.138 1.653 0.00 0.00 H+0 HETATM 121 H UNK 0 10.339 -0.358 2.684 0.00 0.00 H+0 HETATM 122 H UNK 0 8.497 -0.434 -0.789 0.00 0.00 H+0 HETATM 123 H UNK 0 9.791 0.724 -0.282 0.00 0.00 H+0 HETATM 124 H UNK 0 11.876 -0.176 0.609 0.00 0.00 H+0 HETATM 125 H UNK 0 13.722 -1.739 0.038 0.00 0.00 H+0 HETATM 126 H UNK 0 13.657 -4.747 -0.561 0.00 0.00 H+0 HETATM 127 H UNK 0 10.882 -4.253 -1.817 0.00 0.00 H+0 HETATM 128 H UNK 0 9.046 -2.735 -1.293 0.00 0.00 H+0 HETATM 129 H UNK 0 0.260 2.623 1.131 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.591 4.408 -0.029 0.00 0.00 H+0 HETATM 131 H UNK 0 1.504 3.876 -2.171 0.00 0.00 H+0 HETATM 132 H UNK 0 1.683 4.945 -0.728 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.012 4.864 -4.084 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.768 6.972 -5.101 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.167 9.953 -4.199 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.180 8.937 -1.413 0.00 0.00 H+0 HETATM 137 H UNK 0 0.623 6.803 -0.351 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.938 3.099 -2.267 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.582 1.393 0.027 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.046 2.934 1.449 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.817 4.330 0.523 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.828 2.363 2.562 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.094 4.108 2.467 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.147 3.017 2.019 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.788 4.613 0.289 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 5 81 CONECT 4 3 82 83 84 CONECT 5 3 6 73 85 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 86 87 88 CONECT 10 8 11 18 89 CONECT 11 10 12 90 91 CONECT 12 11 13 17 CONECT 13 12 14 92 CONECT 14 13 15 93 CONECT 15 14 16 94 CONECT 16 15 17 95 CONECT 17 16 12 96 CONECT 18 10 19 20 CONECT 19 18 CONECT 20 18 21 97 CONECT 21 20 22 25 98 CONECT 22 21 23 24 99 CONECT 23 22 100 101 102 CONECT 24 22 103 104 105 CONECT 25 21 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 106 CONECT 29 28 107 108 109 CONECT 30 28 31 53 110 CONECT 31 30 32 111 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 40 112 CONECT 35 34 36 113 114 CONECT 36 35 37 115 116 CONECT 37 36 38 39 CONECT 38 37 117 118 CONECT 39 37 CONECT 40 34 41 119 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 120 CONECT 44 43 121 CONECT 45 43 46 122 123 CONECT 46 45 47 52 CONECT 47 46 48 124 CONECT 48 47 49 125 CONECT 49 48 50 51 CONECT 50 49 126 CONECT 51 49 52 127 CONECT 52 51 46 128 CONECT 53 30 54 55 CONECT 54 53 CONECT 55 53 56 129 CONECT 56 55 57 65 130 CONECT 57 56 58 131 132 CONECT 58 57 59 64 CONECT 59 58 60 133 CONECT 60 59 61 134 CONECT 61 60 62 63 CONECT 62 61 135 CONECT 63 61 64 136 CONECT 64 63 58 137 CONECT 65 56 66 67 CONECT 66 65 CONECT 67 65 68 138 CONECT 68 67 69 74 139 CONECT 69 68 70 140 141 CONECT 70 69 71 142 143 CONECT 71 70 72 73 144 CONECT 72 71 145 CONECT 73 71 74 5 CONECT 74 73 75 68 CONECT 75 74 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 9 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 11 CONECT 91 11 CONECT 92 13 CONECT 93 14 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 20 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 31 CONECT 112 34 CONECT 113 35 CONECT 114 35 CONECT 115 36 CONECT 116 36 CONECT 117 38 CONECT 118 38 CONECT 119 40 CONECT 120 43 CONECT 121 44 CONECT 122 45 CONECT 123 45 CONECT 124 47 CONECT 125 48 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 57 CONECT 133 59 CONECT 134 60 CONECT 135 62 CONECT 136 63 CONECT 137 64 CONECT 138 67 CONECT 139 68 CONECT 140 69 CONECT 141 69 CONECT 142 70 CONECT 143 70 CONECT 144 71 CONECT 145 72 MASTER 0 0 0 0 0 0 0 0 145 0 298 0 END SMILES for NP0010609 (Micropeptin KT1042)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0010609 (Micropeptin KT1042)InChI=1S/C53H70N8O14/c1-7-29(4)45-52(73)60(6)39(26-31-11-9-8-10-12-31)48(69)58-43(28(2)3)53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(45)51(37)72/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,36+,37+,38+,39+,40-,42-,43+,44+,45+/m1/s1 3D Structure for NP0010609 (Micropeptin KT1042) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C53H70N8O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1043.1850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1042.50115 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@H](C)[C@@H]1N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)CC3=CC=C(O)C=C3)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)N(C)C1=O)C(C)C)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C53H70N8O14/c1-7-29(4)45-52(73)60(6)39(26-31-11-9-8-10-12-31)48(69)58-43(28(2)3)53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(45)51(37)72/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,36+,37+,38+,39+,40-,42-,43+,44+,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JRUSMDKOMMRBPY-RILALQOVSA-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 | NPA007679 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28532061 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 70691538 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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