Showing NP-Card for Microcyclamide (NP0003469)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:42:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003469 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Microcyclamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Microcyclamide is found in Microcystis aeruginosa and Microcystis aeruginosa NIES-298. It was first documented in 2000 (PMID: 11000050). Based on a literature review very few articles have been published on (4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]Tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003469 (Microcyclamide)Mrv1652306242117473D 70 74 0 0 0 0 999 V2000 -3.5671 4.1160 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 3.2627 -0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5603 1.9358 -1.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7426 1.2411 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.0840 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3358 0.8750 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -0.3726 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -0.3456 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 -1.6664 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.7760 1.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -3.0454 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -3.7068 0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -2.9191 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -3.2469 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -3.4626 1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3612 -2.2300 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -4.2593 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -4.1269 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -5.1958 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -2.8175 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.5078 -2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.9286 -2.5378 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -0.7565 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.8991 -0.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 0.3299 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7395 0.3018 -1.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7259 1.3161 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 2.6161 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 3.2739 -1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3954 2.4388 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 1.2673 -0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 0.0930 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.1486 0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.0262 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 1.2389 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.7338 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 2.9141 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 3.1295 1.7717 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 1.7297 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 1.1739 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 3.7524 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 4.0468 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 5.1405 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 3.1129 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 3.8383 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 2.0235 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.4858 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 1.5697 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.1469 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 0.1155 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 1.6863 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -2.3749 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 -3.3976 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -4.1032 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -4.0950 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.1363 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 -1.3371 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3001 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -5.0456 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -3.1202 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.2852 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -0.6786 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.4738 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 3.0133 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 2.6845 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 0.1688 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 -0.8084 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 0.0191 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.6690 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 3.5196 2.9418 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 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 5 1 0 0 0 0 13 9 2 0 0 0 0 24 20 1 0 0 0 0 31 27 1 0 0 0 0 40 36 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 6 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 6 0 0 0 6 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 1 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 21 60 1 0 0 0 0 25 61 1 1 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 37 70 1 0 0 0 0 M END 3D MOL for NP0003469 (Microcyclamide)RDKit 3D 70 74 0 0 0 0 0 0 0 0999 V2000 -3.5671 4.1160 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 3.2627 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 1.9358 -1.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7426 1.2411 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.0840 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3358 0.8750 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -0.3726 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -0.3456 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 -1.6664 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.7760 1.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -3.0454 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -3.7068 0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -2.9191 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -3.2469 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -3.4626 1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3612 -2.2300 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -4.2593 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -4.1269 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -5.1958 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -2.8175 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.5078 -2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.9286 -2.5378 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -0.7565 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.8991 -0.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 0.3299 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7395 0.3018 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 1.3161 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 2.6161 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 3.2739 -1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3954 2.4388 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 1.2673 -0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 0.0930 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.1486 0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.0262 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 1.2389 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.7338 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 2.9141 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 3.1295 1.7717 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 1.7297 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 1.1739 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 3.7524 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 4.0468 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 5.1405 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 3.1129 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 3.8383 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 2.0235 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.4858 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 1.5697 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.1469 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 0.1155 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 1.6863 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -2.3749 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 -3.3976 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -4.1032 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -4.0950 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.1363 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 -1.3371 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3001 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -5.0456 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -3.1202 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.2852 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -0.6786 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.4738 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 3.0133 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 2.6845 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 0.1688 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 -0.8084 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 0.0191 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.6690 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 3.5196 2.9418 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 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 25 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 39 5 1 0 13 9 2 0 24 20 1 0 31 27 1 0 40 36 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 6 4 47 1 0 4 48 1 0 4 49 1 0 5 50 1 6 6 51 1 0 14 52 1 0 14 53 1 0 14 54 1 0 15 55 1 1 16 56 1 0 16 57 1 0 16 58 1 0 17 59 1 0 21 60 1 0 25 61 1 1 26 62 1 0 26 63 1 0 28 64 1 0 30 65 1 0 32 66 1 0 32 67 1 0 32 68 1 0 33 69 1 0 37 70 1 0 M END 3D SDF for NP0003469 (Microcyclamide)Mrv1652306242117473D 70 74 0 0 0 0 999 V2000 -3.5671 4.1160 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 3.2627 -0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5603 1.9358 -1.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7426 1.2411 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.0840 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3358 0.8750 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -0.3726 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -0.3456 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 -1.6664 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.7760 1.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -3.0454 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -3.7068 0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -2.9191 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -3.2469 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -3.4626 1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3612 -2.2300 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -4.2593 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -4.1269 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -5.1958 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -2.8175 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.5078 -2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.9286 -2.5378 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -0.7565 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.8991 -0.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 0.3299 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7395 0.3018 -1.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7259 1.3161 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 2.6161 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 3.2739 -1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3954 2.4388 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 1.2673 -0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 0.0930 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.1486 0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.0262 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 1.2389 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.7338 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 2.9141 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 3.1295 1.7717 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 1.7297 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 1.1739 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 3.7524 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 4.0468 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 5.1405 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 3.1129 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 3.8383 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 2.0235 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.4858 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 1.5697 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.1469 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 0.1155 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 1.6863 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -2.3749 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 -3.3976 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -4.1032 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -4.0950 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.1363 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 -1.3371 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3001 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -5.0456 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -3.1202 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.2852 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -0.6786 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.4738 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 3.0133 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 2.6845 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 0.1688 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 -0.8084 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 0.0191 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.6690 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 3.5196 2.9418 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 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 5 1 0 0 0 0 13 9 2 0 0 0 0 24 20 1 0 0 0 0 31 27 1 0 0 0 0 40 36 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 6 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 6 0 0 0 6 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 1 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 21 60 1 0 0 0 0 25 61 1 1 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > <DATABASE_ID> NP0003469 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(OC(=N2)[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H30N8O4S2/c1-6-12(2)19-26-31-18(10-40-26)22(36)29-16(7-15-8-27-11-34(15)5)25-30-17(9-39-25)21(35)28-13(3)24-33-20(14(4)38-24)23(37)32-19/h8-13,16,19H,6-7H2,1-5H3,(H,28,35)(H,29,36)(H,32,37)/t12-,13-,16-,19-/m0/s1 > <INCHI_KEY> VJNFZONNMHDIHW-DYIBVVGTSA-N > <FORMULA> C26H30N8O4S2 > <MOLECULAR_WEIGHT> 582.7 > <EXACT_MASS> 582.183143826 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 58.73113763856783 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione > <ALOGPS_LOGP> 2.56 > <JCHEM_LOGP> 1.7236457146666657 > <ALOGPS_LOGS> -4.18 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.896725107905638 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.39804376337802 > <JCHEM_PKA_STRONGEST_BASIC> 6.593238131911419 > <JCHEM_POLAR_SURFACE_AREA> 156.93 > <JCHEM_REFRACTIVITY> 148.44069999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.82e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(3-methylimidazol-4-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003469 (Microcyclamide)RDKit 3D 70 74 0 0 0 0 0 0 0 0999 V2000 -3.5671 4.1160 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 3.2627 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 1.9358 -1.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7426 1.2411 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.0840 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3358 0.8750 0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -0.3726 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -0.3456 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 -1.6664 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.7760 1.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -3.0454 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -3.7068 0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -2.9191 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -3.2469 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -3.4626 1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3612 -2.2300 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -4.2593 1.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -4.1269 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -5.1958 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -2.8175 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -2.5078 -2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.9286 -2.5378 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -0.7565 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.8991 -0.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 0.3299 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7395 0.3018 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 1.3161 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 2.6161 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 3.2739 -1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3954 2.4388 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 1.2673 -0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 0.0930 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.1486 0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.0262 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 1.2389 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.7338 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 2.9141 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 3.1295 1.7717 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 1.7297 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 1.1739 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 3.7524 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 4.0468 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 5.1405 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 3.1129 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 3.8383 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 2.0235 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.4858 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 1.5697 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.1469 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 0.1155 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 1.6863 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -2.3749 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 -3.3976 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -4.1032 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -4.0950 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.1363 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 -1.3371 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -2.3001 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -5.0456 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -3.1202 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.2852 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -0.6786 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 0.4738 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 3.0133 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 2.6845 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 0.1688 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7755 -0.8084 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 0.0191 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.6690 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 3.5196 2.9418 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 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 25 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 39 5 1 0 13 9 2 0 24 20 1 0 31 27 1 0 40 36 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 6 4 47 1 0 4 48 1 0 4 49 1 0 5 50 1 6 6 51 1 0 14 52 1 0 14 53 1 0 14 54 1 0 15 55 1 1 16 56 1 0 16 57 1 0 16 58 1 0 17 59 1 0 21 60 1 0 25 61 1 1 26 62 1 0 26 63 1 0 28 64 1 0 30 65 1 0 32 66 1 0 32 67 1 0 32 68 1 0 33 69 1 0 37 70 1 0 M END PDB for NP0003469 (Microcyclamide)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -3.567 4.116 -1.886 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.067 3.263 -0.728 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.560 1.936 -1.189 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.743 1.241 -1.884 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.181 1.084 -0.030 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.336 0.875 0.812 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.014 -0.373 0.905 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.272 -0.346 0.938 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.295 -1.666 0.961 0.00 0.00 C+0 HETATM 10 N UNK 0 -2.092 -1.776 1.518 0.00 0.00 N+0 HETATM 11 C UNK 0 -1.692 -3.045 1.429 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.646 -3.707 0.821 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.646 -2.919 0.512 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.920 -3.247 -0.177 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.351 -3.463 1.986 0.00 0.00 C+0 HETATM 16 C UNK 0 0.361 -2.230 2.485 0.00 0.00 C+0 HETATM 17 N UNK 0 0.409 -4.259 1.070 0.00 0.00 N+0 HETATM 18 C UNK 0 0.433 -4.127 -0.341 0.00 0.00 C+0 HETATM 19 O UNK 0 0.304 -5.196 -1.038 0.00 0.00 O+0 HETATM 20 C UNK 0 0.599 -2.817 -1.045 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.055 -2.508 -2.219 0.00 0.00 C+0 HETATM 22 S UNK 0 0.526 -0.929 -2.538 0.00 0.00 S+0 HETATM 23 C UNK 0 1.550 -0.757 -1.183 0.00 0.00 C+0 HETATM 24 N UNK 0 1.398 -1.899 -0.563 0.00 0.00 N+0 HETATM 25 C UNK 0 2.464 0.330 -0.661 0.00 0.00 C+0 HETATM 26 C UNK 0 3.740 0.302 -1.471 0.00 0.00 C+0 HETATM 27 C UNK 0 4.726 1.316 -1.071 0.00 0.00 C+0 HETATM 28 C UNK 0 4.791 2.616 -1.581 0.00 0.00 C+0 HETATM 29 N UNK 0 5.805 3.274 -1.011 0.00 0.00 N+0 HETATM 30 C UNK 0 6.395 2.439 -0.152 0.00 0.00 C+0 HETATM 31 N UNK 0 5.741 1.267 -0.194 0.00 0.00 N+0 HETATM 32 C UNK 0 6.087 0.093 0.600 0.00 0.00 C+0 HETATM 33 N UNK 0 2.772 0.149 0.732 0.00 0.00 N+0 HETATM 34 C UNK 0 2.329 1.026 1.758 0.00 0.00 C+0 HETATM 35 O UNK 0 3.032 1.239 2.778 0.00 0.00 O+0 HETATM 36 C UNK 0 1.010 1.734 1.672 0.00 0.00 C+0 HETATM 37 C UNK 0 0.668 2.914 2.290 0.00 0.00 C+0 HETATM 38 S UNK 0 -0.947 3.130 1.772 0.00 0.00 S+0 HETATM 39 C UNK 0 -1.103 1.730 0.810 0.00 0.00 C+0 HETATM 40 N UNK 0 0.084 1.174 0.935 0.00 0.00 N+0 HETATM 41 H UNK 0 -4.525 3.752 -2.277 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.827 4.047 -2.707 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.700 5.141 -1.526 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.909 3.113 -0.036 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.222 3.838 -0.268 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.761 2.023 -1.957 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.800 1.486 -2.949 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.669 1.570 -1.396 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.673 0.147 -1.704 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.774 0.116 -0.409 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.675 1.686 1.376 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.242 -2.375 -0.769 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.724 -3.398 0.594 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.835 -4.103 -0.858 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.523 -4.095 2.910 0.00 0.00 H+0 HETATM 56 H UNK 0 0.320 -2.136 3.607 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.158 -1.337 2.108 0.00 0.00 H+0 HETATM 58 H UNK 0 1.429 -2.300 2.197 0.00 0.00 H+0 HETATM 59 H UNK 0 1.028 -5.046 1.460 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.771 -3.120 -2.808 0.00 0.00 H+0 HETATM 61 H UNK 0 1.928 1.285 -0.840 0.00 0.00 H+0 HETATM 62 H UNK 0 4.235 -0.679 -1.441 0.00 0.00 H+0 HETATM 63 H UNK 0 3.514 0.474 -2.566 0.00 0.00 H+0 HETATM 64 H UNK 0 4.100 3.013 -2.335 0.00 0.00 H+0 HETATM 65 H UNK 0 7.263 2.684 0.474 0.00 0.00 H+0 HETATM 66 H UNK 0 5.594 0.169 1.586 0.00 0.00 H+0 HETATM 67 H UNK 0 5.776 -0.808 0.060 0.00 0.00 H+0 HETATM 68 H UNK 0 7.204 0.019 0.703 0.00 0.00 H+0 HETATM 69 H UNK 0 3.350 -0.669 1.008 0.00 0.00 H+0 HETATM 70 H UNK 0 1.317 3.520 2.942 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 5 46 CONECT 4 3 47 48 49 CONECT 5 3 6 39 50 CONECT 6 5 7 51 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 CONECT 10 9 11 CONECT 11 10 12 15 CONECT 12 11 13 CONECT 13 12 14 9 CONECT 14 13 52 53 54 CONECT 15 11 16 17 55 CONECT 16 15 56 57 58 CONECT 17 15 18 59 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 24 CONECT 21 20 22 60 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 20 CONECT 25 23 26 33 61 CONECT 26 25 27 62 63 CONECT 27 26 28 31 CONECT 28 27 29 64 CONECT 29 28 30 CONECT 30 29 31 65 CONECT 31 30 32 27 CONECT 32 31 66 67 68 CONECT 33 25 34 69 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 CONECT 37 36 38 70 CONECT 38 37 39 CONECT 39 38 40 5 CONECT 40 39 36 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 4 CONECT 48 4 CONECT 49 4 CONECT 50 5 CONECT 51 6 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 16 CONECT 58 16 CONECT 59 17 CONECT 60 21 CONECT 61 25 CONECT 62 26 CONECT 63 26 CONECT 64 28 CONECT 65 30 CONECT 66 32 CONECT 67 32 CONECT 68 32 CONECT 69 33 CONECT 70 37 MASTER 0 0 0 0 0 0 0 0 70 0 148 0 END SMILES for NP0003469 (Microcyclamide)[H]N1C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(OC(=N2)[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1C([H])([H])[H] INCHI for NP0003469 (Microcyclamide)InChI=1S/C26H30N8O4S2/c1-6-12(2)19-26-31-18(10-40-26)22(36)29-16(7-15-8-27-11-34(15)5)25-30-17(9-39-25)21(35)28-13(3)24-33-20(14(4)38-24)23(37)32-19/h8-13,16,19H,6-7H2,1-5H3,(H,28,35)(H,29,36)(H,32,37)/t12-,13-,16-,19-/m0/s1 3D Structure for NP0003469 (Microcyclamide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H30N8O4S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 582.7000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.18314 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(3-methylimidazol-4-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)C2=C(C)OC(=N2)[C@H](C)NC(=O)C2=CSC(=N2)[C@H](CC2=CN=CN2C)NC(=O)C2=CSC1=N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H30N8O4S2/c1-6-12(2)19-26-31-18(10-40-26)22(36)29-16(7-15-8-27-11-34(15)5)25-30-17(9-39-25)21(35)28-13(3)24-33-20(14(4)38-24)23(37)32-19/h8-13,16,19H,6-7H2,1-5H3,(H,28,35)(H,29,36)(H,32,37)/t12-,13-,16-,19-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VJNFZONNMHDIHW-DYIBVVGTSA-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 | NPA018963 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10242808 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10555282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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