Showing NP-Card for Antanapeptin B (NP0003974)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:30:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antanapeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Antanapeptin B 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-3-(butan-2-yl)-8-hydroxy-2,7,12-trimethyl-6-(pent-4-en-1-yl)-10,16-bis(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 NP0003974 (Antanapeptin B)Mrv1652307012117493D 115117 0 0 0 0 999 V2000 -4.9678 -6.6931 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -5.3758 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -4.5678 1.3193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6518 -3.5247 0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1442 -2.5873 -0.0624 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1684 -1.5087 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6971 -0.6671 -1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 0.6047 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.9264 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 1.6992 -0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7097 2.0203 -0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6632 3.0915 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 0.8097 0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7495 1.1851 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 2.9277 -1.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 3.5793 -2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 3.4988 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7708 -2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 3.8207 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4669 5.0210 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4626 6.1474 0.4033 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2230 5.7469 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4544 4.3168 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 3.5078 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 3.5982 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 2.5611 0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1875 3.2808 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5912 4.5622 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 2.4610 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.3208 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 0.6853 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 0.7470 -1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.2573 0.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2451 -0.9114 -0.8358 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1900 -1.8179 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -1.2927 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3653 -2.0561 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -3.4142 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -3.9523 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 -3.1793 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -1.0175 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -1.4915 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 -1.3264 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.8789 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -1.9839 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4636 -3.0330 -0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3140 -2.7332 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -4.2627 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -1.0265 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -1.2177 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.4333 -2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -2.2028 -1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3174 -2.5455 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 -7.2779 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -7.2298 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 -4.8813 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -5.2111 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -4.0343 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -2.9881 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -4.1039 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -2.0992 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -3.1607 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -1.0161 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.5002 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 2.4065 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 2.6752 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 4.0135 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 3.3407 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 0.3350 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 0.0586 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 1.6573 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 1.8184 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 0.2317 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 2.8857 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 4.0915 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.3134 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 2.9625 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 5.3501 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 4.7784 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 6.1541 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 7.1273 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 6.2970 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 5.8593 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 2.4317 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 3.6025 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 5.3696 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 4.9497 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 4.3487 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 2.3770 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 2.9157 3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 1.4314 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 0.5293 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -1.4630 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.0890 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -0.2287 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3011 -1.6317 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 -4.0197 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.0297 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -3.6283 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -1.0873 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -0.9998 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -2.5600 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -2.5750 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -3.4495 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -3.1392 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.6669 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -3.2716 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -3.9331 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -4.7916 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -4.9543 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.0833 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -3.1384 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -3.4740 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -2.8031 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 -1.7250 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 6 1 0 0 0 0 23 19 1 0 0 0 0 40 35 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 5 62 1 0 0 0 0 6 63 1 1 0 0 0 10 64 1 1 0 0 0 11 65 1 6 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 14 73 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 16 76 1 0 0 0 0 19 77 1 1 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 21 81 1 0 0 0 0 22 82 1 0 0 0 0 22 83 1 0 0 0 0 26 84 1 1 0 0 0 27 85 1 6 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 33 92 1 1 0 0 0 34 93 1 0 0 0 0 34 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 0 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 45103 1 1 0 0 0 46104 1 6 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 49111 1 0 0 0 0 52112 1 1 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 M END 3D MOL for NP0003974 (Antanapeptin B)RDKit 3D 115117 0 0 0 0 0 0 0 0999 V2000 -4.9678 -6.6931 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -5.3758 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -4.5678 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -3.5247 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -2.5873 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -1.5087 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6971 -0.6671 -1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 0.6047 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.9264 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 1.6992 -0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7097 2.0203 -0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6632 3.0915 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 0.8097 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7495 1.1851 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 2.9277 -1.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 3.5793 -2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 3.4988 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7708 -2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 3.8207 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4669 5.0210 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 6.1474 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 5.7469 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 4.3168 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 3.5078 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 3.5982 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 2.5611 0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1875 3.2808 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5912 4.5622 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 2.4610 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.3208 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 0.6853 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 0.7470 -1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.2573 0.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2451 -0.9114 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.8179 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -1.2927 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3653 -2.0561 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -3.4142 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -3.9523 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 -3.1793 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -1.0175 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -1.4915 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 -1.3264 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.8789 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -1.9839 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4636 -3.0330 -0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3140 -2.7332 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -4.2627 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -1.0265 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -1.2177 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.4333 -2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -2.2028 -1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3174 -2.5455 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 -7.2779 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -7.2298 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 -4.8813 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -5.2111 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -4.0343 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -2.9881 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -4.1039 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -2.0992 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -3.1607 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -1.0161 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.5002 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 2.4065 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 2.6752 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 4.0135 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 3.3407 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 0.3350 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 0.0586 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 1.6573 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 1.8184 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 0.2317 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 2.8857 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 4.0915 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.3134 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 2.9625 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 5.3501 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 4.7784 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 6.1541 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 7.1273 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 6.2970 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 5.8593 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 2.4317 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 3.6025 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 5.3696 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 4.9497 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 4.3487 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 2.3770 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 2.9157 3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 1.4314 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 0.5293 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -1.4630 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.0890 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -0.2287 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3011 -1.6317 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 -4.0197 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.0297 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -3.6283 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -1.0873 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -0.9998 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -2.5600 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -2.5750 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -3.4495 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -3.1392 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.6669 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -3.2716 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -3.9331 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -4.7916 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -4.9543 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.0833 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -3.1384 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -3.4740 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -2.8031 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 -1.7250 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 13 14 1 0 10 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 26 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 33 41 1 0 41 42 1 0 41 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 45 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 52 6 1 0 23 19 1 0 40 35 1 0 1 54 1 0 1 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 1 10 64 1 1 11 65 1 6 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 14 73 1 0 16 74 1 0 16 75 1 0 16 76 1 0 19 77 1 1 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 26 84 1 1 27 85 1 6 28 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 29 91 1 0 33 92 1 1 34 93 1 0 34 94 1 0 36 95 1 0 37 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 42100 1 0 42101 1 0 42102 1 0 45103 1 1 46104 1 6 47105 1 0 47106 1 0 47107 1 0 48108 1 0 48109 1 0 48110 1 0 49111 1 0 52112 1 1 53113 1 0 53114 1 0 53115 1 0 M END 3D SDF for NP0003974 (Antanapeptin B)Mrv1652307012117493D 115117 0 0 0 0 999 V2000 -4.9678 -6.6931 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -5.3758 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -4.5678 1.3193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6518 -3.5247 0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1442 -2.5873 -0.0624 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1684 -1.5087 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6971 -0.6671 -1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 0.6047 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.9264 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 1.6992 -0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7097 2.0203 -0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6632 3.0915 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 0.8097 0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7495 1.1851 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 2.9277 -1.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 3.5793 -2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 3.4988 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7708 -2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 3.8207 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4669 5.0210 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4626 6.1474 0.4033 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2230 5.7469 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4544 4.3168 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 3.5078 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 3.5982 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 2.5611 0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1875 3.2808 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5912 4.5622 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 2.4610 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.3208 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 0.6853 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 0.7470 -1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.2573 0.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2451 -0.9114 -0.8358 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1900 -1.8179 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -1.2927 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3653 -2.0561 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -3.4142 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -3.9523 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 -3.1793 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -1.0175 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -1.4915 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 -1.3264 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.8789 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -1.9839 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4636 -3.0330 -0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3140 -2.7332 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -4.2627 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -1.0265 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -1.2177 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.4333 -2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -2.2028 -1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3174 -2.5455 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 -7.2779 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -7.2298 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 -4.8813 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -5.2111 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -4.0343 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -2.9881 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -4.1039 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -2.0992 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -3.1607 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -1.0161 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.5002 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 2.4065 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 2.6752 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 4.0135 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 3.3407 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 0.3350 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 0.0586 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 1.6573 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 1.8184 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 0.2317 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 2.8857 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 4.0915 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.3134 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 2.9625 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 5.3501 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 4.7784 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 6.1541 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 7.1273 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 6.2970 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 5.8593 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 2.4317 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 3.6025 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 5.3696 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 4.9497 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 4.3487 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 2.3770 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 2.9157 3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 1.4314 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 0.5293 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -1.4630 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.0890 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -0.2287 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3011 -1.6317 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 -4.0197 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.0297 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -3.6283 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -1.0873 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -0.9998 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -2.5600 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -2.5750 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -3.4495 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -3.1392 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.6669 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -3.2716 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -3.9331 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -4.7916 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -4.9543 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.0833 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -3.1384 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -3.4740 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -2.8031 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 -1.7250 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 6 1 0 0 0 0 23 19 1 0 0 0 0 40 35 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 5 62 1 0 0 0 0 6 63 1 1 0 0 0 10 64 1 1 0 0 0 11 65 1 6 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 14 73 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 16 76 1 0 0 0 0 19 77 1 1 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 21 81 1 0 0 0 0 22 82 1 0 0 0 0 22 83 1 0 0 0 0 26 84 1 1 0 0 0 27 85 1 6 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 33 92 1 1 0 0 0 34 93 1 0 0 0 0 34 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 0 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 45103 1 1 0 0 0 46104 1 6 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 49111 1 0 0 0 0 52112 1 1 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 M END > <DATABASE_ID> NP0003974 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C([H])C([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])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H62N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28-,30+,31+,32+,33+,34+,35+/m1/s1 > <INCHI_KEY> LZACOZXZESEOFK-CVZHIFNESA-N > <FORMULA> C41H62N4O8 > <MOLECULAR_WEIGHT> 738.967 > <EXACT_MASS> 738.456764972 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 115 > <JCHEM_AVERAGE_POLARIZABILITY> 81.83199846159287 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,7R,10S,13S,16S,21aS)-13-benzyl-3-[(2R)-butan-2-yl]-2,7,12-trimethyl-6-(pent-4-en-1-yl)-10,16-bis(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> 4.75 > <JCHEM_LOGP> 5.902655830333332 > <ALOGPS_LOGS> -5.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.73232836169188 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.670300671646267 > <JCHEM_PKA_STRONGEST_BASIC> -1.098685812987941 > <JCHEM_POLAR_SURFACE_AREA> 142.63 > <JCHEM_REFRACTIVITY> 201.144 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.33e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,7R,10S,13S,16S,21aS)-13-benzyl-3-[(2R)-butan-2-yl]-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-en-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 NP0003974 (Antanapeptin B)RDKit 3D 115117 0 0 0 0 0 0 0 0999 V2000 -4.9678 -6.6931 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 -5.3758 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -4.5678 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -3.5247 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -2.5873 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -1.5087 -0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6971 -0.6671 -1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 0.6047 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.9264 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 1.6992 -0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7097 2.0203 -0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6632 3.0915 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 0.8097 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7495 1.1851 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 2.9277 -1.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 3.5793 -2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 3.4988 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7708 -2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 3.8207 -0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4669 5.0210 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 6.1474 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 5.7469 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 4.3168 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 3.5078 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 3.5982 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 2.5611 0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1875 3.2808 1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5912 4.5622 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 2.4610 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.3208 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 0.6853 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 0.7470 -1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.2573 0.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2451 -0.9114 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.8179 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -1.2927 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3653 -2.0561 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -3.4142 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -3.9523 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 -3.1793 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -1.0175 1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -1.4915 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 -1.3264 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.8789 2.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -1.9839 0.3352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4636 -3.0330 -0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3140 -2.7332 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -4.2627 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -1.0265 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -1.2177 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.4333 -2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -2.2028 -1.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3174 -2.5455 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 -7.2779 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -7.2298 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 -4.8813 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -5.2111 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -4.0343 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -2.9881 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -4.1039 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -2.0992 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -3.1607 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -1.0161 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.5002 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 2.4065 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 2.6752 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 4.0135 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 3.3407 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 0.3350 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 0.0586 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 1.6573 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 1.8184 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 0.2317 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 2.8857 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 4.0915 -3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 4.3134 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 2.9625 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 5.3501 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 4.7784 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 6.1541 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 7.1273 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 6.2970 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 5.8593 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 2.4317 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 3.6025 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 5.3696 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 4.9497 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 4.3487 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 2.3770 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 2.9157 3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 1.4314 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 0.5293 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -1.4630 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.0890 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -0.2287 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3011 -1.6317 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 -4.0197 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -5.0297 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -3.6283 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -1.0873 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -0.9998 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -2.5600 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -2.5750 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -3.4495 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -3.1392 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.6669 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -3.2716 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -3.9331 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -4.7916 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -4.9543 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.0833 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -3.1384 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -3.4740 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -2.8031 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 -1.7250 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 13 14 1 0 10 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 26 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 33 41 1 0 41 42 1 0 41 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 45 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 52 6 1 0 23 19 1 0 40 35 1 0 1 54 1 0 1 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 1 10 64 1 1 11 65 1 6 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 14 73 1 0 16 74 1 0 16 75 1 0 16 76 1 0 19 77 1 1 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 26 84 1 1 27 85 1 6 28 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 29 91 1 0 33 92 1 1 34 93 1 0 34 94 1 0 36 95 1 0 37 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 42100 1 0 42101 1 0 42102 1 0 45103 1 1 46104 1 6 47105 1 0 47106 1 0 47107 1 0 48108 1 0 48109 1 0 48110 1 0 49111 1 0 52112 1 1 53113 1 0 53114 1 0 53115 1 0 M END PDB for NP0003974 (Antanapeptin B)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 -4.968 -6.693 0.127 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.119 -5.376 0.150 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.730 -4.568 1.319 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.652 -3.525 0.976 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.144 -2.587 -0.062 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.168 -1.509 -0.478 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.697 -0.667 -1.437 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.501 0.605 -1.794 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.432 0.926 -3.005 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.357 1.699 -0.785 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.710 2.020 -0.191 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.663 3.091 0.857 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.395 0.810 0.384 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.750 1.185 0.980 0.00 0.00 C+0 HETATM 15 N UNK 0 -2.916 2.928 -1.472 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.938 3.579 -2.309 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.642 3.499 -1.422 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.100 3.771 -2.567 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.860 3.821 -0.196 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.467 5.021 0.546 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.463 6.147 0.403 0.00 0.00 C+0 HETATM 22 C UNK 0 0.223 5.747 -0.881 0.00 0.00 C+0 HETATM 23 N UNK 0 0.454 4.317 -0.593 0.00 0.00 N+0 HETATM 24 C UNK 0 1.607 3.508 -0.652 0.00 0.00 C+0 HETATM 25 O UNK 0 2.320 3.598 -1.711 0.00 0.00 O+0 HETATM 26 C UNK 0 2.080 2.561 0.390 0.00 0.00 C+0 HETATM 27 C UNK 0 3.188 3.281 1.133 0.00 0.00 C+0 HETATM 28 C UNK 0 2.591 4.562 1.726 0.00 0.00 C+0 HETATM 29 C UNK 0 3.664 2.461 2.300 0.00 0.00 C+0 HETATM 30 O UNK 0 2.391 1.321 -0.097 0.00 0.00 O+0 HETATM 31 C UNK 0 3.361 0.685 -0.737 0.00 0.00 C+0 HETATM 32 O UNK 0 3.663 0.747 -1.980 0.00 0.00 O+0 HETATM 33 C UNK 0 4.269 -0.257 0.049 0.00 0.00 C+0 HETATM 34 C UNK 0 5.245 -0.911 -0.836 0.00 0.00 C+0 HETATM 35 C UNK 0 6.190 -1.818 -0.194 0.00 0.00 C+0 HETATM 36 C UNK 0 7.393 -1.293 0.279 0.00 0.00 C+0 HETATM 37 C UNK 0 8.365 -2.056 0.872 0.00 0.00 C+0 HETATM 38 C UNK 0 8.193 -3.414 1.032 0.00 0.00 C+0 HETATM 39 C UNK 0 7.022 -3.952 0.577 0.00 0.00 C+0 HETATM 40 C UNK 0 6.032 -3.179 -0.027 0.00 0.00 C+0 HETATM 41 N UNK 0 3.526 -1.018 1.012 0.00 0.00 N+0 HETATM 42 C UNK 0 4.371 -1.492 2.163 0.00 0.00 C+0 HETATM 43 C UNK 0 2.167 -1.326 1.104 0.00 0.00 C+0 HETATM 44 O UNK 0 1.666 -0.879 2.263 0.00 0.00 O+0 HETATM 45 C UNK 0 1.124 -1.984 0.335 0.00 0.00 C+0 HETATM 46 C UNK 0 1.464 -3.033 -0.641 0.00 0.00 C+0 HETATM 47 C UNK 0 2.314 -2.733 -1.799 0.00 0.00 C+0 HETATM 48 C UNK 0 2.091 -4.263 0.046 0.00 0.00 C+0 HETATM 49 N UNK 0 0.107 -1.026 -0.143 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.860 -1.218 -1.117 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.806 -0.433 -2.137 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.964 -2.203 -1.156 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.317 -2.546 -2.590 0.00 0.00 C+0 HETATM 54 H UNK 0 -5.255 -7.278 -0.733 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.547 -7.230 0.975 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.542 -4.881 -0.712 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.368 -5.211 2.133 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.633 -4.034 1.737 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.473 -2.988 1.946 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.760 -4.104 0.759 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.056 -2.099 0.339 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.492 -3.161 -0.950 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.759 -1.016 0.423 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.618 1.500 -0.013 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.411 2.406 -0.981 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.221 2.675 1.799 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.167 4.013 0.584 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.726 3.341 1.155 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.721 0.335 1.109 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.633 0.059 -0.401 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.551 1.657 1.952 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.257 1.818 0.252 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.319 0.232 1.076 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.632 2.886 -2.773 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.410 4.091 -3.171 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.533 4.313 -1.733 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.759 2.962 0.483 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.359 5.350 -0.062 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.722 4.778 1.591 0.00 0.00 H+0 HETATM 80 H UNK 0 0.248 6.154 1.229 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.964 7.127 0.259 0.00 0.00 H+0 HETATM 82 H UNK 0 1.137 6.297 -1.097 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.446 5.859 -1.751 0.00 0.00 H+0 HETATM 84 H UNK 0 1.243 2.432 1.140 0.00 0.00 H+0 HETATM 85 H UNK 0 3.990 3.603 0.453 0.00 0.00 H+0 HETATM 86 H UNK 0 2.540 5.370 0.970 0.00 0.00 H+0 HETATM 87 H UNK 0 3.228 4.950 2.551 0.00 0.00 H+0 HETATM 88 H UNK 0 1.600 4.349 2.170 0.00 0.00 H+0 HETATM 89 H UNK 0 4.790 2.377 2.281 0.00 0.00 H+0 HETATM 90 H UNK 0 3.313 2.916 3.243 0.00 0.00 H+0 HETATM 91 H UNK 0 3.210 1.431 2.293 0.00 0.00 H+0 HETATM 92 H UNK 0 4.913 0.529 0.601 0.00 0.00 H+0 HETATM 93 H UNK 0 4.811 -1.463 -1.704 0.00 0.00 H+0 HETATM 94 H UNK 0 5.879 -0.089 -1.300 0.00 0.00 H+0 HETATM 95 H UNK 0 7.590 -0.229 0.184 0.00 0.00 H+0 HETATM 96 H UNK 0 9.301 -1.632 1.238 0.00 0.00 H+0 HETATM 97 H UNK 0 8.960 -4.020 1.500 0.00 0.00 H+0 HETATM 98 H UNK 0 6.870 -5.030 0.696 0.00 0.00 H+0 HETATM 99 H UNK 0 5.119 -3.628 -0.375 0.00 0.00 H+0 HETATM 100 H UNK 0 3.832 -1.087 3.086 0.00 0.00 H+0 HETATM 101 H UNK 0 5.345 -1.000 2.184 0.00 0.00 H+0 HETATM 102 H UNK 0 4.478 -2.560 2.203 0.00 0.00 H+0 HETATM 103 H UNK 0 0.442 -2.575 1.093 0.00 0.00 H+0 HETATM 104 H UNK 0 0.485 -3.450 -1.034 0.00 0.00 H+0 HETATM 105 H UNK 0 1.812 -3.139 -2.743 0.00 0.00 H+0 HETATM 106 H UNK 0 2.402 -1.667 -1.995 0.00 0.00 H+0 HETATM 107 H UNK 0 3.290 -3.272 -1.809 0.00 0.00 H+0 HETATM 108 H UNK 0 2.958 -3.933 0.621 0.00 0.00 H+0 HETATM 109 H UNK 0 1.331 -4.792 0.650 0.00 0.00 H+0 HETATM 110 H UNK 0 2.429 -4.954 -0.740 0.00 0.00 H+0 HETATM 111 H UNK 0 0.173 -0.083 0.376 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.783 -3.138 -0.643 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.944 -3.474 -2.561 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.351 -2.803 -3.085 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.772 -1.725 -3.145 0.00 0.00 H+0 CONECT 1 2 54 55 CONECT 2 1 3 56 CONECT 3 2 4 57 58 CONECT 4 3 5 59 60 CONECT 5 4 6 61 62 CONECT 6 5 7 52 63 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 64 CONECT 11 10 12 13 65 CONECT 12 11 66 67 68 CONECT 13 11 14 69 70 CONECT 14 13 71 72 73 CONECT 15 10 16 17 CONECT 16 15 74 75 76 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 23 77 CONECT 20 19 21 78 79 CONECT 21 20 22 80 81 CONECT 22 21 23 82 83 CONECT 23 22 24 19 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 30 84 CONECT 27 26 28 29 85 CONECT 28 27 86 87 88 CONECT 29 27 89 90 91 CONECT 30 26 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 41 92 CONECT 34 33 35 93 94 CONECT 35 34 36 40 CONECT 36 35 37 95 CONECT 37 36 38 96 CONECT 38 37 39 97 CONECT 39 38 40 98 CONECT 40 39 35 99 CONECT 41 33 42 43 CONECT 42 41 100 101 102 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 46 49 103 CONECT 46 45 47 48 104 CONECT 47 46 105 106 107 CONECT 48 46 108 109 110 CONECT 49 45 50 111 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 6 112 CONECT 53 52 113 114 115 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 5 CONECT 63 6 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 12 CONECT 68 12 CONECT 69 13 CONECT 70 13 CONECT 71 14 CONECT 72 14 CONECT 73 14 CONECT 74 16 CONECT 75 16 CONECT 76 16 CONECT 77 19 CONECT 78 20 CONECT 79 20 CONECT 80 21 CONECT 81 21 CONECT 82 22 CONECT 83 22 CONECT 84 26 CONECT 85 27 CONECT 86 28 CONECT 87 28 CONECT 88 28 CONECT 89 29 CONECT 90 29 CONECT 91 29 CONECT 92 33 CONECT 93 34 CONECT 94 34 CONECT 95 36 CONECT 96 37 CONECT 97 38 CONECT 98 39 CONECT 99 40 CONECT 100 42 CONECT 101 42 CONECT 102 42 CONECT 103 45 CONECT 104 46 CONECT 105 47 CONECT 106 47 CONECT 107 47 CONECT 108 48 CONECT 109 48 CONECT 110 48 CONECT 111 49 CONECT 112 52 CONECT 113 53 CONECT 114 53 CONECT 115 53 MASTER 0 0 0 0 0 0 0 0 115 0 234 0 END SMILES for NP0003974 (Antanapeptin B)[H]C([H])=C([H])C([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])C([H])([H])[H] INCHI for NP0003974 (Antanapeptin B)InChI=1S/C41H62N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28-,30+,31+,32+,33+,34+,35+/m1/s1 3D Structure for NP0003974 (Antanapeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H62N4O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 738.9670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 738.45676 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,7R,10S,13S,16S,21aS)-13-benzyl-3-[(2R)-butan-2-yl]-2,7,12-trimethyl-6-(pent-4-en-1-yl)-10,16-bis(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,7R,10S,13S,16S,21aS)-13-benzyl-3-[(2R)-butan-2-yl]-10,16-diisopropyl-2,7,12-trimethyl-6-(pent-4-en-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 | CCC(C)[C@@H]1N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](NC(=O)C(C)C(CCCC=C)OC1=O)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H62N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27?,28?,30-,31-,32?,33-,34-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LZACOZXZESEOFK-CVZHIFNESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA011794 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10478774 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15546251 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|