Showing NP-Card for Antanapeptin D (NP0003976)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:30:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antanapeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Antanapeptin D is found in Lyngbya majuscula. It was first documented in 2002 (PMID: 11809058). Based on a literature review very few articles have been published on (3S,10S,13S,16S,21aS)-13-benzyl-8-hydroxy-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3,10,16-tris(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003976 (Antanapeptin D)Mrv1652307012117493D 110112 0 0 0 0 999 V2000 -5.8776 -3.4700 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7584 -2.8257 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 -2.0220 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8364 -2.7888 0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4528 -3.1414 0.5592 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6409 -1.9097 0.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4652 -1.0783 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -0.0030 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 -0.1280 -1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 1.3351 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1429 1.6015 0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5296 1.4504 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 3.0479 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 2.3957 -1.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 2.2229 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 3.6166 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 4.6469 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 3.7405 -0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7662 5.2445 -0.3914 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4784 5.6497 -1.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4077 4.3742 -2.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0278 3.4162 -1.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 2.4303 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 1.6392 -2.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 2.1852 -0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2209 3.4051 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 4.5489 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 3.1107 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.8500 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.5775 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 0.2268 -2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -0.4895 -0.4341 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8991 -0.2845 0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1095 -1.3048 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.0943 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -2.0379 3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -3.1953 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -3.3703 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.4412 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.8310 -0.9774 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.0728 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -2.8989 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -4.0161 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.9546 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6038 -3.7345 -1.5910 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1643 -5.1402 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -3.1372 -2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.6821 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -1.3561 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -0.2287 1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -2.3292 1.3713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1642 -2.3230 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 -4.0366 4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -1.7795 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1166 -1.1018 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -2.3182 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 -3.7443 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -3.6533 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -3.8814 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.3995 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 1.5422 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 0.9922 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 1.2619 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 2.3609 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.5397 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 3.3384 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 3.7472 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 3.1052 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 1.7696 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 3.2565 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.7337 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.1937 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 5.7428 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 5.5220 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 6.1363 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 6.3394 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 4.3985 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 4.0115 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 1.3890 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.7512 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 4.4111 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 4.5604 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 5.5230 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 2.1729 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 3.1349 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 3.9350 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -0.3344 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.2539 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.6903 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.1764 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -1.8579 4.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -3.9465 4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -4.3021 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -2.6295 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -1.3752 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -3.0852 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -2.0324 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -3.5885 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8329 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -5.5671 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -5.1564 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -5.8437 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -3.8347 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -2.7193 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -2.2590 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -0.9008 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.3441 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -3.2520 3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -2.3645 3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -1.4151 3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 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 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 6 1 0 0 0 0 22 18 1 0 0 0 0 39 34 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 1 0 0 0 10 61 1 1 0 0 0 11 62 1 1 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 15 71 1 0 0 0 0 18 72 1 1 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 25 79 1 1 0 0 0 26 80 1 1 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 32 87 1 1 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 1 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 51107 1 6 0 0 0 52108 1 0 0 0 0 52109 1 0 0 0 0 52110 1 0 0 0 0 M END 3D MOL for NP0003976 (Antanapeptin D)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -5.8776 -3.4700 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7584 -2.8257 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 -2.0220 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -2.7888 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -3.1414 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 -1.9097 0.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4652 -1.0783 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -0.0030 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 -0.1280 -1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 1.3351 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1429 1.6015 0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5296 1.4504 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 3.0479 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 2.3957 -1.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 2.2229 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 3.6166 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 4.6469 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 3.7405 -0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7662 5.2445 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 5.6497 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 4.3742 -2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 3.4162 -1.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 2.4303 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 1.6392 -2.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 2.1852 -0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2209 3.4051 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 4.5489 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 3.1107 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.8500 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.5775 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 0.2268 -2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -0.4895 -0.4341 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8991 -0.2845 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 -1.3048 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.0943 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -2.0379 3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -3.1953 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -3.3703 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.4412 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.8310 -0.9774 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.0728 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -2.8989 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -4.0161 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.9546 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6038 -3.7345 -1.5910 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1643 -5.1402 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -3.1372 -2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.6821 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -1.3561 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -0.2287 1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -2.3292 1.3713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1642 -2.3230 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 -4.0366 4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -1.7795 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1166 -1.1018 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -2.3182 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 -3.7443 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -3.6533 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -3.8814 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.3995 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 1.5422 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 0.9922 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 1.2619 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 2.3609 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.5397 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 3.3384 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 3.7472 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 3.1052 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 1.7696 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 3.2565 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.7337 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.1937 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 5.7428 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 5.5220 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 6.1363 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 6.3394 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 4.3985 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 4.0115 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 1.3890 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.7512 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 4.4111 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 4.5604 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 5.5230 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 2.1729 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 3.1349 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 3.9350 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -0.3344 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.2539 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.6903 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.1764 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -1.8579 4.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -3.9465 4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -4.3021 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -2.6295 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -1.3752 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -3.0852 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -2.0324 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -3.5885 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8329 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -5.5671 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -5.1564 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -5.8437 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -3.8347 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -2.7193 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -2.2590 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -0.9008 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.3441 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -3.2520 3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -2.3645 3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -1.4151 3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 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 26 28 1 0 25 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 32 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 44 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 51 6 1 0 22 18 1 0 39 34 1 0 1 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 1 10 61 1 1 11 62 1 1 12 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 13 68 1 0 15 69 1 0 15 70 1 0 15 71 1 0 18 72 1 1 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 25 79 1 1 26 80 1 1 27 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 28 86 1 0 32 87 1 1 33 88 1 0 33 89 1 0 35 90 1 0 36 91 1 0 37 92 1 0 38 93 1 0 39 94 1 0 41 95 1 0 41 96 1 0 41 97 1 0 44 98 1 1 45 99 1 1 46100 1 0 46101 1 0 46102 1 0 47103 1 0 47104 1 0 47105 1 0 48106 1 0 51107 1 6 52108 1 0 52109 1 0 52110 1 0 M END 3D SDF for NP0003976 (Antanapeptin D)Mrv1652307012117493D 110112 0 0 0 0 999 V2000 -5.8776 -3.4700 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7584 -2.8257 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 -2.0220 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8364 -2.7888 0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4528 -3.1414 0.5592 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6409 -1.9097 0.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4652 -1.0783 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -0.0030 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 -0.1280 -1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 1.3351 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1429 1.6015 0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5296 1.4504 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 3.0479 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 2.3957 -1.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 2.2229 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 3.6166 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 4.6469 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 3.7405 -0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7662 5.2445 -0.3914 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4784 5.6497 -1.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4077 4.3742 -2.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0278 3.4162 -1.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 2.4303 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 1.6392 -2.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 2.1852 -0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2209 3.4051 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 4.5489 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 3.1107 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.8500 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.5775 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 0.2268 -2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -0.4895 -0.4341 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8991 -0.2845 0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1095 -1.3048 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.0943 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -2.0379 3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -3.1953 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -3.3703 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.4412 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.8310 -0.9774 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.0728 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -2.8989 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -4.0161 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.9546 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6038 -3.7345 -1.5910 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1643 -5.1402 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -3.1372 -2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.6821 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -1.3561 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -0.2287 1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -2.3292 1.3713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1642 -2.3230 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 -4.0366 4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -1.7795 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1166 -1.1018 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -2.3182 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 -3.7443 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -3.6533 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -3.8814 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.3995 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 1.5422 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 0.9922 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 1.2619 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 2.3609 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.5397 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 3.3384 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 3.7472 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 3.1052 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 1.7696 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 3.2565 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.7337 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.1937 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 5.7428 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 5.5220 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 6.1363 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 6.3394 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 4.3985 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 4.0115 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 1.3890 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.7512 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 4.4111 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 4.5604 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 5.5230 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 2.1729 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 3.1349 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 3.9350 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -0.3344 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.2539 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.6903 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.1764 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -1.8579 4.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -3.9465 4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -4.3021 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -2.6295 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -1.3752 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -3.0852 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -2.0324 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -3.5885 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8329 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -5.5671 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -5.1564 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -5.8437 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -3.8347 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -2.7193 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -2.2590 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -0.9008 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.3441 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -3.2520 3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -2.3645 3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -1.4151 3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 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 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 6 1 0 0 0 0 22 18 1 0 0 0 0 39 34 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 1 0 0 0 10 61 1 1 0 0 0 11 62 1 1 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 15 69 1 0 0 0 0 15 70 1 0 0 0 0 15 71 1 0 0 0 0 18 72 1 1 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 25 79 1 1 0 0 0 26 80 1 1 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 32 87 1 1 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 1 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 51107 1 6 0 0 0 52108 1 0 0 0 0 52109 1 0 0 0 0 52110 1 0 0 0 0 M END > <DATABASE_ID> NP0003976 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C#CC([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[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])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H58N4O8/c1-11-12-14-21-31-27(8)35(45)41-32(24(2)3)37(47)42(9)30(23-28-18-15-13-16-19-28)39(49)52-34(26(6)7)38(48)44-22-17-20-29(44)36(46)43(10)33(25(4)5)40(50)51-31/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)/t27-,29-,30-,31-,32-,33-,34-/m0/s1 > <INCHI_KEY> HGDNKULJQQBFCT-DQNVORKUSA-N > <FORMULA> C40H58N4O8 > <MOLECULAR_WEIGHT> 722.924 > <EXACT_MASS> 722.425464844 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 77.79213240958833 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,7S,10S,13S,16S,21aS)-13-benzyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3,10,16-tris(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone > <ALOGPS_LOGP> 3.93 > <JCHEM_LOGP> 4.954920388 > <ALOGPS_LOGS> -5.17 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.732335154303378 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.588384064414853 > <JCHEM_PKA_STRONGEST_BASIC> -1.0986873581703227 > <JCHEM_POLAR_SURFACE_AREA> 142.63 > <JCHEM_REFRACTIVITY> 194.9605 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.94e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,7S,10S,13S,16S,21aS)-13-benzyl-3,10,16-triisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003976 (Antanapeptin D)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -5.8776 -3.4700 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7584 -2.8257 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 -2.0220 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -2.7888 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -3.1414 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 -1.9097 0.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4652 -1.0783 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -0.0030 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 -0.1280 -1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 1.3351 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1429 1.6015 0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5296 1.4504 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 3.0479 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 2.3957 -1.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 2.2229 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 3.6166 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 4.6469 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 3.7405 -0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7662 5.2445 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 5.6497 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 4.3742 -2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 3.4162 -1.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 2.4303 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 1.6392 -2.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 2.1852 -0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2209 3.4051 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7727 4.5489 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 3.1107 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.8500 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.5775 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 0.2268 -2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -0.4895 -0.4341 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8991 -0.2845 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 -1.3048 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.0943 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -2.0379 3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -3.1953 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -3.3703 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.4412 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.8310 -0.9774 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.0728 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -2.8989 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -4.0161 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.9546 -0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6038 -3.7345 -1.5910 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1643 -5.1402 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -3.1372 -2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.6821 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -1.3561 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -0.2287 1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -2.3292 1.3713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1642 -2.3230 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 -4.0366 4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -1.7795 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1166 -1.1018 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -2.3182 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 -3.7443 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -3.6533 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -3.8814 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.3995 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 1.5422 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 0.9922 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 1.2619 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 2.3609 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.5397 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 3.3384 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 3.7472 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 3.1052 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 1.7696 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 3.2565 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 1.7337 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.1937 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 5.7428 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 5.5220 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 6.1363 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 6.3394 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 4.3985 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 4.0115 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 1.3890 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.7512 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 4.4111 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 4.5604 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 5.5230 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 2.1729 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 3.1349 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 3.9350 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -0.3344 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -0.2539 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.6903 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.1764 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -1.8579 4.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -3.9465 4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -4.3021 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -2.6295 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -1.3752 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -3.0852 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -2.0324 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -3.5885 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8329 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -5.5671 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -5.1564 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -5.8437 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -3.8347 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -2.7193 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -2.2590 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -0.9008 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.3441 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -3.2520 3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -2.3645 3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -1.4151 3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 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 26 28 1 0 25 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 32 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 44 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 51 6 1 0 22 18 1 0 39 34 1 0 1 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 1 10 61 1 1 11 62 1 1 12 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 13 68 1 0 15 69 1 0 15 70 1 0 15 71 1 0 18 72 1 1 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 25 79 1 1 26 80 1 1 27 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 28 86 1 0 32 87 1 1 33 88 1 0 33 89 1 0 35 90 1 0 36 91 1 0 37 92 1 0 38 93 1 0 39 94 1 0 41 95 1 0 41 96 1 0 41 97 1 0 44 98 1 1 45 99 1 1 46100 1 0 46101 1 0 46102 1 0 47103 1 0 47104 1 0 47105 1 0 48106 1 0 51107 1 6 52108 1 0 52109 1 0 52110 1 0 M END PDB for NP0003976 (Antanapeptin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -5.878 -3.470 3.383 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.758 -2.826 2.381 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.608 -2.022 1.159 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.836 -2.789 0.108 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.453 -3.141 0.559 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.641 -1.910 0.855 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.465 -1.078 -0.211 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.043 -0.003 -0.759 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.638 -0.128 -1.887 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.057 1.335 -0.172 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.143 1.601 0.819 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.530 1.450 0.265 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.044 3.048 1.305 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.103 2.396 -1.195 0.00 0.00 N+0 HETATM 15 C UNK 0 -3.903 2.223 -2.419 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.395 3.617 -1.065 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.050 4.647 -1.461 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.999 3.740 -0.518 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.766 5.245 -0.391 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.478 5.650 -1.820 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.408 4.374 -2.618 0.00 0.00 C+0 HETATM 22 N UNK 0 -0.028 3.416 -1.556 0.00 0.00 N+0 HETATM 23 C UNK 0 0.964 2.430 -1.486 0.00 0.00 C+0 HETATM 24 O UNK 0 1.015 1.639 -2.506 0.00 0.00 O+0 HETATM 25 C UNK 0 1.944 2.185 -0.406 0.00 0.00 C+0 HETATM 26 C UNK 0 2.221 3.405 0.441 0.00 0.00 C+0 HETATM 27 C UNK 0 2.773 4.549 -0.423 0.00 0.00 C+0 HETATM 28 C UNK 0 3.328 3.111 1.437 0.00 0.00 C+0 HETATM 29 O UNK 0 3.169 1.850 -1.051 0.00 0.00 O+0 HETATM 30 C UNK 0 3.526 0.578 -1.443 0.00 0.00 C+0 HETATM 31 O UNK 0 3.807 0.227 -2.619 0.00 0.00 O+0 HETATM 32 C UNK 0 3.597 -0.490 -0.434 0.00 0.00 C+0 HETATM 33 C UNK 0 4.899 -0.285 0.321 0.00 0.00 C+0 HETATM 34 C UNK 0 5.109 -1.305 1.398 0.00 0.00 C+0 HETATM 35 C UNK 0 4.605 -1.094 2.668 0.00 0.00 C+0 HETATM 36 C UNK 0 4.828 -2.038 3.637 0.00 0.00 C+0 HETATM 37 C UNK 0 5.544 -3.195 3.380 0.00 0.00 C+0 HETATM 38 C UNK 0 6.032 -3.370 2.099 0.00 0.00 C+0 HETATM 39 C UNK 0 5.825 -2.441 1.104 0.00 0.00 C+0 HETATM 40 N UNK 0 3.549 -1.831 -0.977 0.00 0.00 N+0 HETATM 41 C UNK 0 4.508 -2.073 -2.074 0.00 0.00 C+0 HETATM 42 C UNK 0 2.735 -2.899 -0.611 0.00 0.00 C+0 HETATM 43 O UNK 0 3.326 -4.016 -0.350 0.00 0.00 O+0 HETATM 44 C UNK 0 1.242 -2.955 -0.470 0.00 0.00 C+0 HETATM 45 C UNK 0 0.604 -3.735 -1.591 0.00 0.00 C+0 HETATM 46 C UNK 0 1.164 -5.140 -1.555 0.00 0.00 C+0 HETATM 47 C UNK 0 0.797 -3.137 -2.947 0.00 0.00 C+0 HETATM 48 N UNK 0 0.633 -1.682 -0.223 0.00 0.00 N+0 HETATM 49 C UNK 0 -0.251 -1.356 0.845 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.263 -0.229 1.425 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.245 -2.329 1.371 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.164 -2.323 2.864 0.00 0.00 C+0 HETATM 53 H UNK 0 -6.002 -4.037 4.266 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.610 -1.780 0.762 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.117 -1.102 1.466 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.825 -2.318 -0.870 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.438 -3.744 -0.032 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.951 -3.653 -0.309 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.430 -3.881 1.374 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.104 -1.399 1.747 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.086 1.542 0.365 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.072 0.992 1.732 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.213 1.262 1.146 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.943 2.361 -0.204 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.584 0.540 -0.332 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.998 3.338 1.505 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.538 3.747 0.633 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.611 3.105 2.275 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.874 1.770 -2.253 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.130 3.256 -2.821 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.335 1.734 -3.226 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.870 3.194 0.409 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.753 5.743 -0.133 0.00 0.00 H+0 HETATM 74 H UNK 0 0.017 5.522 0.304 0.00 0.00 H+0 HETATM 75 H UNK 0 0.525 6.136 -1.869 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.241 6.339 -2.237 0.00 0.00 H+0 HETATM 77 H UNK 0 0.284 4.399 -3.453 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.397 4.011 -2.969 0.00 0.00 H+0 HETATM 79 H UNK 0 1.620 1.389 0.289 0.00 0.00 H+0 HETATM 80 H UNK 0 1.369 3.751 1.029 0.00 0.00 H+0 HETATM 81 H UNK 0 2.460 4.411 -1.479 0.00 0.00 H+0 HETATM 82 H UNK 0 3.867 4.560 -0.419 0.00 0.00 H+0 HETATM 83 H UNK 0 2.415 5.523 -0.078 0.00 0.00 H+0 HETATM 84 H UNK 0 3.080 2.173 1.966 0.00 0.00 H+0 HETATM 85 H UNK 0 4.319 3.135 0.983 0.00 0.00 H+0 HETATM 86 H UNK 0 3.302 3.935 2.188 0.00 0.00 H+0 HETATM 87 H UNK 0 2.808 -0.334 0.348 0.00 0.00 H+0 HETATM 88 H UNK 0 5.774 -0.254 -0.377 0.00 0.00 H+0 HETATM 89 H UNK 0 4.923 0.690 0.849 0.00 0.00 H+0 HETATM 90 H UNK 0 4.049 -0.176 2.827 0.00 0.00 H+0 HETATM 91 H UNK 0 4.421 -1.858 4.643 0.00 0.00 H+0 HETATM 92 H UNK 0 5.721 -3.946 4.163 0.00 0.00 H+0 HETATM 93 H UNK 0 6.590 -4.302 1.946 0.00 0.00 H+0 HETATM 94 H UNK 0 6.233 -2.630 0.133 0.00 0.00 H+0 HETATM 95 H UNK 0 5.367 -1.375 -2.018 0.00 0.00 H+0 HETATM 96 H UNK 0 4.955 -3.085 -1.992 0.00 0.00 H+0 HETATM 97 H UNK 0 4.035 -2.032 -3.073 0.00 0.00 H+0 HETATM 98 H UNK 0 1.006 -3.588 0.427 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.488 -3.833 -1.428 0.00 0.00 H+0 HETATM 100 H UNK 0 1.157 -5.567 -0.547 0.00 0.00 H+0 HETATM 101 H UNK 0 2.160 -5.156 -2.037 0.00 0.00 H+0 HETATM 102 H UNK 0 0.542 -5.844 -2.185 0.00 0.00 H+0 HETATM 103 H UNK 0 1.324 -3.835 -3.631 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.127 -2.719 -3.400 0.00 0.00 H+0 HETATM 105 H UNK 0 1.492 -2.259 -2.824 0.00 0.00 H+0 HETATM 106 H UNK 0 0.837 -0.901 -0.872 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.089 -3.344 0.938 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.628 -3.252 3.184 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.151 -2.365 3.366 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.645 -1.415 3.218 0.00 0.00 H+0 CONECT 1 2 53 CONECT 2 1 3 CONECT 3 2 4 54 55 CONECT 4 3 5 56 57 CONECT 5 4 6 58 59 CONECT 6 5 7 51 60 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 14 61 CONECT 11 10 12 13 62 CONECT 12 11 63 64 65 CONECT 13 11 66 67 68 CONECT 14 10 15 16 CONECT 15 14 69 70 71 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 22 72 CONECT 19 18 20 73 74 CONECT 20 19 21 75 76 CONECT 21 20 22 77 78 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 79 CONECT 26 25 27 28 80 CONECT 27 26 81 82 83 CONECT 28 26 84 85 86 CONECT 29 25 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 40 87 CONECT 33 32 34 88 89 CONECT 34 33 35 39 CONECT 35 34 36 90 CONECT 36 35 37 91 CONECT 37 36 38 92 CONECT 38 37 39 93 CONECT 39 38 34 94 CONECT 40 32 41 42 CONECT 41 40 95 96 97 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 45 48 98 CONECT 45 44 46 47 99 CONECT 46 45 100 101 102 CONECT 47 45 103 104 105 CONECT 48 44 49 106 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 6 107 CONECT 52 51 108 109 110 CONECT 53 1 CONECT 54 3 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 10 CONECT 62 11 CONECT 63 12 CONECT 64 12 CONECT 65 12 CONECT 66 13 CONECT 67 13 CONECT 68 13 CONECT 69 15 CONECT 70 15 CONECT 71 15 CONECT 72 18 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 25 CONECT 80 26 CONECT 81 27 CONECT 82 27 CONECT 83 27 CONECT 84 28 CONECT 85 28 CONECT 86 28 CONECT 87 32 CONECT 88 33 CONECT 89 33 CONECT 90 35 CONECT 91 36 CONECT 92 37 CONECT 93 38 CONECT 94 39 CONECT 95 41 CONECT 96 41 CONECT 97 41 CONECT 98 44 CONECT 99 45 CONECT 100 46 CONECT 101 46 CONECT 102 46 CONECT 103 47 CONECT 104 47 CONECT 105 47 CONECT 106 48 CONECT 107 51 CONECT 108 52 CONECT 109 52 CONECT 110 52 MASTER 0 0 0 0 0 0 0 0 110 0 224 0 END SMILES for NP0003976 (Antanapeptin D)[H]C#CC([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[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])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003976 (Antanapeptin D)InChI=1S/C40H58N4O8/c1-11-12-14-21-31-27(8)35(45)41-32(24(2)3)37(47)42(9)30(23-28-18-15-13-16-19-28)39(49)52-34(26(6)7)38(48)44-22-17-20-29(44)36(46)43(10)33(25(4)5)40(50)51-31/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)/t27-,29-,30-,31-,32-,33-,34-/m0/s1 3D Structure for NP0003976 (Antanapeptin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H58N4O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.9240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.42546 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,7S,10S,13S,16S,21aS)-13-benzyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3,10,16-tris(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6S,7S,10S,13S,16S,21aS)-13-benzyl-3,10,16-triisopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)[C@@H]1NC(=O)C(C)C(CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H58N4O8/c1-11-12-14-21-31-27(8)35(45)41-32(24(2)3)37(47)42(9)30(23-28-18-15-13-16-19-28)39(49)52-34(26(6)7)38(48)44-22-17-20-29(44)36(46)43(10)33(25(4)5)40(50)51-31/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)/t27?,29-,30-,31?,32-,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HGDNKULJQQBFCT-DQNVORKUSA-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 | NPA004002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9040738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10865453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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