Showing NP-Card for Micropeptin SD944 (NP0025365)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:30:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Micropeptin SD944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Micropeptin SD944 is found in Microcysis aeruginosa. It was first documented in 2001 (Reshef, V., et al.). Based on a literature review very few articles have been published on (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025365 ( Micropeptin SD944)Mrv1652306192119303D 139141 0 0 0 0 999 V2000 -11.8725 0.8673 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3900 -0.3170 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1959 -1.0467 -0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9375 -0.2003 0.1902 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3783 0.3855 -1.1039 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0801 1.1156 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 2.3348 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 0.2964 -0.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 0.8149 -0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4708 1.1754 1.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1751 1.8989 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 2.3474 0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 1.9428 2.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -0.3055 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.4877 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 0.1053 -1.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.8352 -1.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0388 -0.0911 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 0.3886 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.0938 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -0.1882 1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3239 -1.5978 1.7786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2272 -1.9317 3.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7503 -1.8105 3.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2585 -2.2761 4.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7047 -2.1065 4.7101 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4919 0.9420 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 1.8344 2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 0.9062 2.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 2.0469 2.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5265 1.6774 4.0937 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9074 1.1367 3.6995 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9777 0.6899 2.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0940 -0.3997 2.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 1.7663 1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.5159 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 3.4228 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 2.0375 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7641 2.4747 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4525 2.7595 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 3.7217 1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2429 4.1394 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 0.7561 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -0.1970 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 0.6605 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 1.8257 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -0.6364 -2.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9863 -1.1608 -3.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4025 -0.1993 -4.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.1001 -5.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.0034 -6.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 1.6034 -6.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 2.4926 -7.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 1.3123 -5.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 0.4103 -4.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -1.7256 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.6340 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -2.8682 -1.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -3.0996 -3.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1771 -4.5227 -3.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6418 -4.7886 -3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -4.7642 -4.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -2.9275 -2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.4696 -1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -2.0362 -3.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -1.5279 -2.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9270 -0.5983 -3.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7852 1.2826 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1260 1.6665 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0979 0.5664 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1490 0.0161 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 -1.0319 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4989 -1.4616 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9449 -1.9045 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1770 -0.8345 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1366 0.6057 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 -0.4062 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0782 1.0988 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0805 -0.7103 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 1.6843 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 5.6544 1.9208 3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 0.3028 4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 0.3644 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -0.8099 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 2.8731 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 1.6622 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9718 3.5938 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 1.8869 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 3.0059 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 4.5660 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 3.5276 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7991 3.3009 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 4.5194 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2100 4.9413 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 2.0887 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.6672 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.6293 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.4581 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -1.4352 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -2.0957 -3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -0.3638 -5.4631 H 0 0 0 0 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1 0 0 0 0 67139 1 0 0 0 0 48120 1 0 0 0 0 48121 1 0 0 0 0 53124 1 0 0 0 0 M END 3D MOL for NP0025365 ( Micropeptin SD944)RDKit 3D 139141 0 0 0 0 0 0 0 0999 V2000 -11.8725 0.8673 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3900 -0.3170 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 -1.0467 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9375 -0.2003 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3783 0.3855 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 1.1156 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 2.3348 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 0.2964 -0.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 0.8149 -0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4708 1.1754 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 1.8989 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 2.3474 0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 1.9428 2.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -0.3055 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.4877 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 0.1053 -1.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.8352 -1.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0388 -0.0911 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 0.3886 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.0938 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -0.1882 1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3239 -1.5978 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -1.9317 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -1.8105 3.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -2.2761 4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -2.1065 4.7101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 0.9420 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 1.8344 2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 0.9062 2.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 2.0469 2.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5265 1.6774 4.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 1.1367 3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 0.6899 2.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0940 -0.3997 2.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 1.7663 1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.5159 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 3.4228 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 2.0375 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7641 2.4747 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4525 2.7595 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 3.7217 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 4.1394 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 0.7561 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -0.1970 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 0.6605 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 1.8257 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -0.6364 -2.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9863 -1.1608 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -0.1993 -4.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.1001 -5.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.0034 -6.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 1.6034 -6.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 2.4926 -7.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 1.3123 -5.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 0.4103 -4.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -1.7256 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.6340 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -2.8682 -1.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -3.0996 -3.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1771 -4.5227 -3.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6418 -4.7886 -3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -4.7642 -4.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -2.9275 -2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.4696 -1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -2.0362 -3.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -1.5279 -2.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9270 -0.5983 -3.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7852 1.2826 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1260 1.6665 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0979 0.5664 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1490 0.0161 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 -1.0319 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4989 -1.4616 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9449 -1.9045 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1770 -0.8345 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1366 0.6057 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 -0.4062 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0782 1.0988 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0805 -0.7103 -0.8325 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 3.6847 2.5693 4.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 1.9208 3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 0.3028 4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 0.3644 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -0.8099 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 2.8731 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 1.6622 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9718 3.5938 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 1.8869 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 3.0059 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 4.5660 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 3.5276 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7991 3.3009 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 4.5194 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2100 4.9413 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 2.0887 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.6672 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.6293 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.4581 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -1.4352 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -2.0957 -3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -0.3638 -5.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 1.2244 -7.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 2.5974 -7.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 1.7851 -5.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 0.1883 -3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -3.4964 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -2.3392 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -5.2562 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -5.8148 -4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -4.1125 -4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -4.6654 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -4.6934 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -5.7656 -5.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -4.0350 -5.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -2.3730 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.1192 -4.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.2549 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 0.2757 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 56 57 2 0 36 37 2 0 63 59 1 0 30 29 1 0 47 45 1 0 29 27 1 0 52 54 2 0 27 21 1 0 45 43 1 0 21 22 1 0 59 58 1 0 22 23 1 0 45 46 1 0 23 24 1 0 50 51 2 0 27 28 2 0 43 44 2 0 21 20 1 0 58 56 1 0 24 25 1 0 38 43 1 0 25 26 1 0 54 55 1 0 20 18 1 0 38 39 1 0 18 17 1 0 56 47 1 0 17 16 1 0 39 40 1 0 17 66 1 0 66 65 1 0 55 49 2 0 18 19 2 0 39 41 1 0 16 14 1 0 63 64 2 0 14 15 2 0 41 42 1 0 14 9 1 0 49 50 1 0 9 8 1 0 38 35 1 0 9 10 1 0 35 33 1 0 10 11 1 0 59 60 1 0 11 12 2 0 51 52 1 0 11 13 1 0 60 61 1 0 8 6 1 0 65 63 1 0 6 5 1 0 60 62 1 0 5 4 1 0 35 36 1 0 4 3 1 0 33 32 1 0 3 2 1 0 32 31 1 0 2 1 1 0 66 67 1 0 30 36 1 0 47 48 1 0 48 49 1 0 6 7 2 0 33 34 1 0 52 53 1 0 30 31 1 0 50122 1 0 51123 1 0 54125 1 0 55126 1 0 59128 1 6 58127 1 0 47119 1 6 60129 1 1 61130 1 0 61131 1 0 61132 1 0 62133 1 0 62134 1 0 62135 1 0 46116 1 0 46117 1 0 46118 1 0 38106 1 6 39107 1 1 40108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 42115 1 0 33104 1 6 32102 1 0 32103 1 0 31100 1 0 31101 1 0 30 99 1 1 34105 1 0 29 98 1 0 21 87 1 6 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 20 86 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 17 85 1 1 16 84 1 0 66136 1 1 9 80 1 6 8 79 1 0 10 81 1 0 10 82 1 0 13 83 1 0 5 77 1 0 5 78 1 0 4 75 1 0 4 76 1 0 3 73 1 0 3 74 1 0 2 71 1 0 2 72 1 0 1 68 1 0 1 69 1 0 1 70 1 0 67137 1 0 67138 1 0 67139 1 0 48120 1 0 48121 1 0 53124 1 0 M END 3D SDF for NP0025365 ( Micropeptin SD944)Mrv1652306192119303D 139141 0 0 0 0 999 V2000 -11.8725 0.8673 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3900 -0.3170 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1959 -1.0467 -0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9375 -0.2003 0.1902 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3783 0.3855 -1.1039 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0801 1.1156 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 2.3348 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 0.2964 -0.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 0.8149 -0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4708 1.1754 1.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1751 1.8989 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 2.3474 0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 1.9428 2.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -0.3055 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.4877 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 0.1053 -1.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.8352 -1.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0388 -0.0911 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 0.3886 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.0938 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -0.1882 1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3239 -1.5978 1.7786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2272 -1.9317 3.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7503 -1.8105 3.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2585 -2.2761 4.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7047 -2.1065 4.7101 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4919 0.9420 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 1.8344 2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 0.9062 2.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 2.0469 2.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5265 1.6774 4.0937 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9074 1.1367 3.6995 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9777 0.6899 2.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0940 -0.3997 2.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 1.7663 1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.5159 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 3.4228 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 2.0375 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7641 2.4747 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4525 2.7595 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 3.7217 1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2429 4.1394 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 0.7561 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -0.1970 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 0.6605 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 1.8257 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -0.6364 -2.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9863 -1.1608 -3.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4025 -0.1993 -4.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.1001 -5.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.0034 -6.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 1.6034 -6.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 2.4926 -7.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 1.3123 -5.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 0.4103 -4.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -1.7256 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.6340 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -2.8682 -1.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -3.0996 -3.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1771 -4.5227 -3.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6418 -4.7886 -3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -4.7642 -4.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -2.9275 -2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.4696 -1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -2.0362 -3.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -1.5279 -2.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9270 -0.5983 -3.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7852 1.2826 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1260 1.6665 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0979 0.5664 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1490 0.0161 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 -1.0319 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4989 -1.4616 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9449 -1.9045 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1770 -0.8345 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1366 0.6057 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 -0.4062 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0782 1.0988 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0805 -0.7103 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 1.6843 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.2640 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 1.8270 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 2.2646 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.0963 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -1.6175 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 0.5911 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -0.0821 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -2.3370 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -1.7472 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.2848 3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -2.9588 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -0.7680 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -2.4048 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -1.7003 5.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -3.3319 4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 -2.3903 5.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -1.1170 4.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 0.1116 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 2.8524 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.9504 4.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 2.5693 4.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 1.9208 3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 0.3028 4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 0.3644 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -0.8099 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 2.8731 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 1.6622 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9718 3.5938 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 1.8869 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 3.0059 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 4.5660 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 3.5276 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7991 3.3009 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 4.5194 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2100 4.9413 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 2.0887 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.6672 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.6293 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.4581 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -1.4352 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -2.0957 -3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -0.3638 -5.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 1.2244 -7.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 2.5974 -7.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 1.7851 -5.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 0.1883 -3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -3.4964 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -2.3392 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -5.2562 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -5.8148 -4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -4.1125 -4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -4.6654 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -4.6934 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -5.7656 -5.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -4.0350 -5.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -2.3730 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.1192 -4.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.2549 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 0.2757 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 56 57 2 0 0 0 0 36 37 2 0 0 0 0 63 59 1 0 0 0 0 30 29 1 0 0 0 0 47 45 1 0 0 0 0 29 27 1 0 0 0 0 52 54 2 0 0 0 0 27 21 1 0 0 0 0 45 43 1 0 0 0 0 21 22 1 0 0 0 0 59 58 1 0 0 0 0 22 23 1 0 0 0 0 45 46 1 0 0 0 0 23 24 1 0 0 0 0 50 51 2 0 0 0 0 27 28 2 0 0 0 0 43 44 2 0 0 0 0 21 20 1 0 0 0 0 58 56 1 0 0 0 0 24 25 1 0 0 0 0 38 43 1 0 0 0 0 25 26 1 0 0 0 0 54 55 1 0 0 0 0 20 18 1 0 0 0 0 38 39 1 0 0 0 0 18 17 1 0 0 0 0 56 47 1 0 0 0 0 17 16 1 0 0 0 0 39 40 1 0 0 0 0 17 66 1 0 0 0 0 66 65 1 0 0 0 0 55 49 2 0 0 0 0 18 19 2 0 0 0 0 39 41 1 0 0 0 0 16 14 1 0 0 0 0 63 64 2 0 0 0 0 14 15 2 0 0 0 0 41 42 1 0 0 0 0 14 9 1 0 0 0 0 49 50 1 0 0 0 0 9 8 1 0 0 0 0 38 35 1 0 0 0 0 9 10 1 0 0 0 0 35 33 1 0 0 0 0 10 11 1 0 0 0 0 59 60 1 0 0 0 0 11 12 2 0 0 0 0 51 52 1 0 0 0 0 11 13 1 0 0 0 0 60 61 1 0 0 0 0 8 6 1 0 0 0 0 65 63 1 0 0 0 0 6 5 1 0 0 0 0 60 62 1 0 0 0 0 5 4 1 0 0 0 0 35 36 1 0 0 0 0 4 3 1 0 0 0 0 33 32 1 0 0 0 0 3 2 1 0 0 0 0 32 31 1 0 0 0 0 2 1 1 0 0 0 0 66 67 1 0 0 0 0 30 36 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 6 7 2 0 0 0 0 33 34 1 0 0 0 0 52 53 1 0 0 0 0 30 31 1 0 0 0 0 50122 1 0 0 0 0 51123 1 0 0 0 0 54125 1 0 0 0 0 55126 1 0 0 0 0 59128 1 6 0 0 0 58127 1 0 0 0 0 47119 1 6 0 0 0 60129 1 1 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 46118 1 0 0 0 0 38106 1 6 0 0 0 39107 1 1 0 0 0 40108 1 0 0 0 0 40109 1 0 0 0 0 40110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 42115 1 0 0 0 0 33104 1 6 0 0 0 32102 1 0 0 0 0 32103 1 0 0 0 0 31100 1 0 0 0 0 31101 1 0 0 0 0 30 99 1 1 0 0 0 34105 1 0 0 0 0 29 98 1 0 0 0 0 21 87 1 6 0 0 0 22 88 1 0 0 0 0 22 89 1 0 0 0 0 23 90 1 0 0 0 0 23 91 1 0 0 0 0 24 92 1 0 0 0 0 24 93 1 0 0 0 0 20 86 1 0 0 0 0 25 94 1 0 0 0 0 25 95 1 0 0 0 0 26 96 1 0 0 0 0 26 97 1 0 0 0 0 17 85 1 1 0 0 0 16 84 1 0 0 0 0 66136 1 1 0 0 0 9 80 1 6 0 0 0 8 79 1 0 0 0 0 10 81 1 0 0 0 0 10 82 1 0 0 0 0 13 83 1 0 0 0 0 5 77 1 0 0 0 0 5 78 1 0 0 0 0 4 75 1 0 0 0 0 4 76 1 0 0 0 0 3 73 1 0 0 0 0 3 74 1 0 0 0 0 2 71 1 0 0 0 0 2 72 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 67137 1 0 0 0 0 67138 1 0 0 0 0 67139 1 0 0 0 0 48120 1 0 0 0 0 48121 1 0 0 0 0 53124 1 0 0 0 0 M END > <DATABASE_ID> NP0025365 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C46H72N8O13/c1-8-10-11-15-34(56)48-32(24-36(58)59)41(61)52-38-27(6)67-46(66)37(25(3)4)51-42(62)33(23-28-16-18-29(55)19-17-28)53(7)45(65)39(26(5)9-2)54-35(57)21-20-31(44(54)64)50-40(60)30(49-43(38)63)14-12-13-22-47/h16-19,25-27,30-33,35,37-39,55,57H,8-15,20-24,47H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)/t26-,27+,30-,31-,32-,33-,35+,37-,38-,39-/m0/s1 > <INCHI_KEY> UWSQTXKVROPVDK-FRRHCMSHSA-N > <FORMULA> C46H72N8O13 > <MOLECULAR_WEIGHT> 945.125 > <EXACT_MASS> 944.52188441 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 100.5502381469375 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(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]carbamoyl}-3-hexanamidopropanoic acid > <ALOGPS_LOGP> -1.20 > <JCHEM_LOGP> -1.4729143171651755 > <ALOGPS_LOGS> -3.96 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.420764260667712 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6643597827474963 > <JCHEM_PKA_STRONGEST_BASIC> 10.259966139309887 > <JCHEM_POLAR_SURFACE_AREA> 316.2 > <JCHEM_REFRACTIVITY> 240.89150000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.04e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(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]carbamoyl}-3-hexanamidopropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025365 ( Micropeptin SD944)RDKit 3D 139141 0 0 0 0 0 0 0 0999 V2000 -11.8725 0.8673 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3900 -0.3170 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1959 -1.0467 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9375 -0.2003 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3783 0.3855 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 1.1156 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 2.3348 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 0.2964 -0.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 0.8149 -0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4708 1.1754 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 1.8989 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 2.3474 0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 1.9428 2.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -0.3055 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.4877 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 0.1053 -1.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.8352 -1.4316 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0388 -0.0911 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 0.3886 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.0938 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -0.1882 1.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3239 -1.5978 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -1.9317 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -1.8105 3.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -2.2761 4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -2.1065 4.7101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 0.9420 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 1.8344 2.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 0.9062 2.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 2.0469 2.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5265 1.6774 4.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 1.1367 3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 0.6899 2.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0940 -0.3997 2.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 1.7663 1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.5159 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 3.4228 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 2.0375 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7641 2.4747 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4525 2.7595 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 3.7217 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 4.1394 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 0.7561 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -0.1970 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 0.6605 -1.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 1.8257 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -0.6364 -2.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9863 -1.1608 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -0.1993 -4.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.1001 -5.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.0034 -6.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 1.6034 -6.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 2.4926 -7.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 1.3123 -5.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 0.4103 -4.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -1.7256 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -1.6340 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -2.8682 -1.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -3.0996 -3.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1771 -4.5227 -3.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6418 -4.7886 -3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -4.7642 -4.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -2.9275 -2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.4696 -1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -2.0362 -3.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -1.5279 -2.8278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9270 -0.5983 -3.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7852 1.2826 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1260 1.6665 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0979 0.5664 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1490 0.0161 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 -1.0319 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4989 -1.4616 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9449 -1.9045 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1770 -0.8345 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1366 0.6057 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 -0.4062 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0782 1.0988 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0805 -0.7103 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 1.6843 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.2640 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 1.8270 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 2.2646 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.0963 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -1.6175 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 0.5911 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -0.0821 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -2.3370 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -1.7472 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.2848 3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -2.9588 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -0.7680 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -2.4048 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -1.7003 5.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -3.3319 4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 -2.3903 5.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -1.1170 4.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 0.1116 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 2.8524 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.9504 4.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 2.5693 4.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 1.9208 3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 0.3028 4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 0.3644 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -0.8099 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 2.8731 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3176 1.6622 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9718 3.5938 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 1.8869 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 3.0059 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 4.5660 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 3.5276 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7991 3.3009 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 4.5194 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2100 4.9413 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 2.0887 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.6672 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.6293 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.4581 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -1.4352 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -2.0957 -3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -0.3638 -5.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 1.2244 -7.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 2.5974 -7.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 1.7851 -5.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 0.1883 -3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -3.4964 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -2.3392 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -5.2562 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -5.8148 -4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -4.1125 -4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -4.6654 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -4.6934 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -5.7656 -5.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -4.0350 -5.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -2.3730 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.1192 -4.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.2549 -3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 0.2757 -4.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 56 57 2 0 36 37 2 0 63 59 1 0 30 29 1 0 47 45 1 0 29 27 1 0 52 54 2 0 27 21 1 0 45 43 1 0 21 22 1 0 59 58 1 0 22 23 1 0 45 46 1 0 23 24 1 0 50 51 2 0 27 28 2 0 43 44 2 0 21 20 1 0 58 56 1 0 24 25 1 0 38 43 1 0 25 26 1 0 54 55 1 0 20 18 1 0 38 39 1 0 18 17 1 0 56 47 1 0 17 16 1 0 39 40 1 0 17 66 1 0 66 65 1 0 55 49 2 0 18 19 2 0 39 41 1 0 16 14 1 0 63 64 2 0 14 15 2 0 41 42 1 0 14 9 1 0 49 50 1 0 9 8 1 0 38 35 1 0 9 10 1 0 35 33 1 0 10 11 1 0 59 60 1 0 11 12 2 0 51 52 1 0 11 13 1 0 60 61 1 0 8 6 1 0 65 63 1 0 6 5 1 0 60 62 1 0 5 4 1 0 35 36 1 0 4 3 1 0 33 32 1 0 3 2 1 0 32 31 1 0 2 1 1 0 66 67 1 0 30 36 1 0 47 48 1 0 48 49 1 0 6 7 2 0 33 34 1 0 52 53 1 0 30 31 1 0 50122 1 0 51123 1 0 54125 1 0 55126 1 0 59128 1 6 58127 1 0 47119 1 6 60129 1 1 61130 1 0 61131 1 0 61132 1 0 62133 1 0 62134 1 0 62135 1 0 46116 1 0 46117 1 0 46118 1 0 38106 1 6 39107 1 1 40108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 42115 1 0 33104 1 6 32102 1 0 32103 1 0 31100 1 0 31101 1 0 30 99 1 1 34105 1 0 29 98 1 0 21 87 1 6 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 20 86 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 17 85 1 1 16 84 1 0 66136 1 1 9 80 1 6 8 79 1 0 10 81 1 0 10 82 1 0 13 83 1 0 5 77 1 0 5 78 1 0 4 75 1 0 4 76 1 0 3 73 1 0 3 74 1 0 2 71 1 0 2 72 1 0 1 68 1 0 1 69 1 0 1 70 1 0 67137 1 0 67138 1 0 67139 1 0 48120 1 0 48121 1 0 53124 1 0 M END PDB for NP0025365 ( Micropeptin SD944)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -11.873 0.867 0.183 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.390 -0.317 -0.639 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.196 -1.047 -0.019 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.938 -0.200 0.190 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.378 0.386 -1.104 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.080 1.116 -0.840 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.019 2.335 -0.724 0.00 0.00 O+0 HETATM 8 N UNK 0 -5.988 0.296 -0.720 0.00 0.00 N+0 HETATM 9 C UNK 0 -4.645 0.815 -0.459 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.471 1.175 1.017 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.175 1.899 1.242 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.443 2.347 0.374 0.00 0.00 O+0 HETATM 13 O UNK 0 -2.844 1.943 2.546 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.662 -0.306 -0.866 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.999 -1.488 -0.922 0.00 0.00 O+0 HETATM 16 N UNK 0 -2.381 0.105 -1.136 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.300 -0.835 -1.432 0.00 0.00 C+0 HETATM 18 C UNK 0 0.039 -0.091 -1.271 0.00 0.00 C+0 HETATM 19 O UNK 0 0.649 0.389 -2.229 0.00 0.00 O+0 HETATM 20 N UNK 0 0.567 0.094 -0.029 0.00 0.00 N+0 HETATM 21 C UNK 0 -0.021 -0.188 1.285 0.00 0.00 C+0 HETATM 22 C UNK 0 0.324 -1.598 1.779 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.227 -1.932 3.171 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.750 -1.811 3.269 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.259 -2.276 4.633 0.00 0.00 C+0 HETATM 26 N UNK 0 -3.705 -2.107 4.710 0.00 0.00 N+0 HETATM 27 C UNK 0 0.492 0.942 2.207 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.250 1.834 2.618 0.00 0.00 O+0 HETATM 29 N UNK 0 1.842 0.906 2.449 0.00 0.00 N+0 HETATM 30 C UNK 0 2.624 2.047 2.916 0.00 0.00 C+0 HETATM 31 C UNK 0 3.527 1.677 4.094 0.00 0.00 C+0 HETATM 32 C UNK 0 4.907 1.137 3.700 0.00 0.00 C+0 HETATM 33 C UNK 0 4.978 0.690 2.244 0.00 0.00 C+0 HETATM 34 O UNK 0 4.094 -0.400 2.070 0.00 0.00 O+0 HETATM 35 N UNK 0 4.553 1.766 1.368 0.00 0.00 N+0 HETATM 36 C UNK 0 3.421 2.516 1.681 0.00 0.00 C+0 HETATM 37 O UNK 0 3.008 3.423 0.958 0.00 0.00 O+0 HETATM 38 C UNK 0 5.287 2.038 0.105 0.00 0.00 C+0 HETATM 39 C UNK 0 6.764 2.475 0.341 0.00 0.00 C+0 HETATM 40 C UNK 0 7.452 2.760 -1.004 0.00 0.00 C+0 HETATM 41 C UNK 0 6.827 3.722 1.254 0.00 0.00 C+0 HETATM 42 C UNK 0 8.243 4.139 1.630 0.00 0.00 C+0 HETATM 43 C UNK 0 5.183 0.756 -0.775 0.00 0.00 C+0 HETATM 44 O UNK 0 5.937 -0.197 -0.552 0.00 0.00 O+0 HETATM 45 N UNK 0 4.135 0.661 -1.690 0.00 0.00 N+0 HETATM 46 C UNK 0 3.375 1.826 -2.130 0.00 0.00 C+0 HETATM 47 C UNK 0 3.836 -0.636 -2.363 0.00 0.00 C+0 HETATM 48 C UNK 0 4.986 -1.161 -3.245 0.00 0.00 C+0 HETATM 49 C UNK 0 5.402 -0.199 -4.335 0.00 0.00 C+0 HETATM 50 C UNK 0 4.539 0.100 -5.400 0.00 0.00 C+0 HETATM 51 C UNK 0 4.925 1.003 -6.393 0.00 0.00 C+0 HETATM 52 C UNK 0 6.178 1.603 -6.324 0.00 0.00 C+0 HETATM 53 O UNK 0 6.593 2.493 -7.270 0.00 0.00 O+0 HETATM 54 C UNK 0 7.049 1.312 -5.283 0.00 0.00 C+0 HETATM 55 C UNK 0 6.664 0.410 -4.290 0.00 0.00 C+0 HETATM 56 C UNK 0 3.381 -1.726 -1.354 0.00 0.00 C+0 HETATM 57 O UNK 0 3.568 -1.634 -0.137 0.00 0.00 O+0 HETATM 58 N UNK 0 2.765 -2.868 -1.785 0.00 0.00 N+0 HETATM 59 C UNK 0 1.971 -3.100 -3.002 0.00 0.00 C+0 HETATM 60 C UNK 0 2.177 -4.523 -3.561 0.00 0.00 C+0 HETATM 61 C UNK 0 3.642 -4.789 -3.921 0.00 0.00 C+0 HETATM 62 C UNK 0 1.308 -4.764 -4.801 0.00 0.00 C+0 HETATM 63 C UNK 0 0.517 -2.928 -2.535 0.00 0.00 C+0 HETATM 64 O UNK 0 0.042 -3.470 -1.544 0.00 0.00 O+0 HETATM 65 O UNK 0 -0.140 -2.036 -3.319 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.410 -1.528 -2.828 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.927 -0.598 -3.928 0.00 0.00 C+0 HETATM 68 H UNK 0 -12.785 1.283 -0.256 0.00 0.00 H+0 HETATM 69 H UNK 0 -11.126 1.667 0.211 0.00 0.00 H+0 HETATM 70 H UNK 0 -12.098 0.566 1.211 0.00 0.00 H+0 HETATM 71 H UNK 0 -11.149 0.016 -1.655 0.00 0.00 H+0 HETATM 72 H UNK 0 -12.216 -1.032 -0.738 0.00 0.00 H+0 HETATM 73 H UNK 0 -10.499 -1.462 0.950 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.945 -1.905 -0.656 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.177 -0.835 0.664 0.00 0.00 H+0 HETATM 76 H UNK 0 -9.137 0.606 0.907 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.200 -0.406 -1.841 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.078 1.099 -1.552 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.080 -0.710 -0.833 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.486 1.684 -1.108 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.474 0.264 1.628 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.281 1.827 1.361 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.904 2.265 2.588 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.147 1.096 -1.031 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.345 -1.617 -0.668 0.00 0.00 H+0 HETATM 86 H UNK 0 1.452 0.591 -0.035 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.104 -0.082 1.199 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.059 -2.337 1.065 0.00 0.00 H+0 HETATM 89 H UNK 0 1.410 -1.747 1.792 0.00 0.00 H+0 HETATM 90 H UNK 0 0.242 -1.285 3.922 0.00 0.00 H+0 HETATM 91 H UNK 0 0.070 -2.959 3.417 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.050 -0.768 3.115 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.219 -2.405 2.475 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.782 -1.700 5.434 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.012 -3.332 4.787 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.028 -2.390 5.634 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.937 -1.117 4.623 0.00 0.00 H+0 HETATM 98 H UNK 0 2.398 0.112 2.127 0.00 0.00 H+0 HETATM 99 H UNK 0 1.944 2.852 3.214 0.00 0.00 H+0 HETATM 100 H UNK 0 3.018 0.950 4.740 0.00 0.00 H+0 HETATM 101 H UNK 0 3.685 2.569 4.714 0.00 0.00 H+0 HETATM 102 H UNK 0 5.654 1.921 3.874 0.00 0.00 H+0 HETATM 103 H UNK 0 5.162 0.303 4.365 0.00 0.00 H+0 HETATM 104 H UNK 0 5.996 0.364 2.017 0.00 0.00 H+0 HETATM 105 H UNK 0 4.303 -0.810 1.198 0.00 0.00 H+0 HETATM 106 H UNK 0 4.801 2.873 -0.400 0.00 0.00 H+0 HETATM 107 H UNK 0 7.318 1.662 0.827 0.00 0.00 H+0 HETATM 108 H UNK 0 6.972 3.594 -1.525 0.00 0.00 H+0 HETATM 109 H UNK 0 7.421 1.887 -1.661 0.00 0.00 H+0 HETATM 110 H UNK 0 8.510 3.006 -0.867 0.00 0.00 H+0 HETATM 111 H UNK 0 6.321 4.566 0.771 0.00 0.00 H+0 HETATM 112 H UNK 0 6.289 3.528 2.187 0.00 0.00 H+0 HETATM 113 H UNK 0 8.799 3.301 2.061 0.00 0.00 H+0 HETATM 114 H UNK 0 8.796 4.519 0.767 0.00 0.00 H+0 HETATM 115 H UNK 0 8.210 4.941 2.375 0.00 0.00 H+0 HETATM 116 H UNK 0 2.650 2.089 -1.357 0.00 0.00 H+0 HETATM 117 H UNK 0 4.051 2.667 -2.304 0.00 0.00 H+0 HETATM 118 H UNK 0 2.855 1.629 -3.071 0.00 0.00 H+0 HETATM 119 H UNK 0 2.967 -0.458 -3.003 0.00 0.00 H+0 HETATM 120 H UNK 0 5.855 -1.435 -2.635 0.00 0.00 H+0 HETATM 121 H UNK 0 4.690 -2.096 -3.731 0.00 0.00 H+0 HETATM 122 H UNK 0 3.558 -0.364 -5.463 0.00 0.00 H+0 HETATM 123 H UNK 0 4.240 1.224 -7.206 0.00 0.00 H+0 HETATM 124 H UNK 0 5.888 2.597 -7.929 0.00 0.00 H+0 HETATM 125 H UNK 0 8.026 1.785 -5.242 0.00 0.00 H+0 HETATM 126 H UNK 0 7.354 0.188 -3.479 0.00 0.00 H+0 HETATM 127 H UNK 0 2.564 -3.496 -1.011 0.00 0.00 H+0 HETATM 128 H UNK 0 2.211 -2.339 -3.750 0.00 0.00 H+0 HETATM 129 H UNK 0 1.884 -5.256 -2.798 0.00 0.00 H+0 HETATM 130 H UNK 0 3.770 -5.815 -4.282 0.00 0.00 H+0 HETATM 131 H UNK 0 3.985 -4.112 -4.711 0.00 0.00 H+0 HETATM 132 H UNK 0 4.297 -4.665 -3.053 0.00 0.00 H+0 HETATM 133 H UNK 0 0.242 -4.693 -4.562 0.00 0.00 H+0 HETATM 134 H UNK 0 1.484 -5.766 -5.209 0.00 0.00 H+0 HETATM 135 H UNK 0 1.530 -4.035 -5.588 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.107 -2.373 -2.762 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.929 -1.119 -4.892 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.946 -0.255 -3.729 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.279 0.276 -4.050 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 3 1 71 72 CONECT 3 4 2 73 74 CONECT 4 5 3 75 76 CONECT 5 6 4 77 78 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 9 6 79 CONECT 9 14 8 10 80 CONECT 10 9 11 81 82 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 83 CONECT 14 16 15 9 CONECT 15 14 CONECT 16 17 14 84 CONECT 17 18 16 66 85 CONECT 18 20 17 19 CONECT 19 18 CONECT 20 21 18 86 CONECT 21 27 22 20 87 CONECT 22 21 23 88 89 CONECT 23 22 24 90 91 CONECT 24 23 25 92 93 CONECT 25 24 26 94 95 CONECT 26 25 96 97 CONECT 27 29 21 28 CONECT 28 27 CONECT 29 30 27 98 CONECT 30 29 36 31 99 CONECT 31 32 30 100 101 CONECT 32 33 31 102 103 CONECT 33 35 32 34 104 CONECT 34 33 105 CONECT 35 38 33 36 CONECT 36 37 35 30 CONECT 37 36 CONECT 38 43 39 35 106 CONECT 39 38 40 41 107 CONECT 40 39 108 109 110 CONECT 41 39 42 111 112 CONECT 42 41 113 114 115 CONECT 43 45 44 38 CONECT 44 43 CONECT 45 47 43 46 CONECT 46 45 116 117 118 CONECT 47 45 56 48 119 CONECT 48 47 49 120 121 CONECT 49 55 50 48 CONECT 50 51 49 122 CONECT 51 50 52 123 CONECT 52 54 51 53 CONECT 53 52 124 CONECT 54 52 55 125 CONECT 55 54 49 126 CONECT 56 57 58 47 CONECT 57 56 CONECT 58 59 56 127 CONECT 59 63 58 60 128 CONECT 60 59 61 62 129 CONECT 61 60 130 131 132 CONECT 62 60 133 134 135 CONECT 63 59 64 65 CONECT 64 63 CONECT 65 66 63 CONECT 66 17 65 67 136 CONECT 67 66 137 138 139 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 2 CONECT 73 3 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 5 CONECT 79 8 CONECT 80 9 CONECT 81 10 CONECT 82 10 CONECT 83 13 CONECT 84 16 CONECT 85 17 CONECT 86 20 CONECT 87 21 CONECT 88 22 CONECT 89 22 CONECT 90 23 CONECT 91 23 CONECT 92 24 CONECT 93 24 CONECT 94 25 CONECT 95 25 CONECT 96 26 CONECT 97 26 CONECT 98 29 CONECT 99 30 CONECT 100 31 CONECT 101 31 CONECT 102 32 CONECT 103 32 CONECT 104 33 CONECT 105 34 CONECT 106 38 CONECT 107 39 CONECT 108 40 CONECT 109 40 CONECT 110 40 CONECT 111 41 CONECT 112 41 CONECT 113 42 CONECT 114 42 CONECT 115 42 CONECT 116 46 CONECT 117 46 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 48 CONECT 122 50 CONECT 123 51 CONECT 124 53 CONECT 125 54 CONECT 126 55 CONECT 127 58 CONECT 128 59 CONECT 129 60 CONECT 130 61 CONECT 131 61 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 62 CONECT 136 66 CONECT 137 67 CONECT 138 67 CONECT 139 67 MASTER 0 0 0 0 0 0 0 0 139 0 282 0 END SMILES for NP0025365 ( Micropeptin SD944)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0025365 ( Micropeptin SD944)InChI=1S/C46H72N8O13/c1-8-10-11-15-34(56)48-32(24-36(58)59)41(61)52-38-27(6)67-46(66)37(25(3)4)51-42(62)33(23-28-16-18-29(55)19-17-28)53(7)45(65)39(26(5)9-2)54-35(57)21-20-31(44(54)64)50-40(60)30(49-43(38)63)14-12-13-22-47/h16-19,25-27,30-33,35,37-39,55,57H,8-15,20-24,47H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)/t26-,27+,30-,31-,32-,33-,35+,37-,38-,39-/m0/s1 3D Structure for NP0025365 ( Micropeptin SD944) | 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Synonyms |
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Chemical Formula | C46H72N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 945.1250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 944.52188 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(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]carbamoyl}-3-hexanamidopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-3-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(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]carbamoyl}-3-hexanamidopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[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(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H72N8O13/c1-8-10-11-15-34(56)48-32(24-36(58)59)41(61)52-38-27(6)67-46(66)37(25(3)4)51-42(62)33(23-28-16-18-29(55)19-17-28)53(7)45(65)39(26(5)9-2)54-35(57)21-20-31(44(54)64)50-40(60)30(49-43(38)63)14-12-13-22-47/h16-19,25-27,30-33,35,37-39,55,57H,8-15,20-24,47H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)/t26-,27+,30-,31-,32-,33-,35+,37-,38-,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UWSQTXKVROPVDK-FRRHCMSHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8757090 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10581711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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