Showing NP-Card for Bafilomycin C1-amide (NP0005044)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:24:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Bafilomycin C1-amide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bafilomycin C1-amide belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Bafilomycin C1-amide is found in Kitasatospora cheerisanensis and Kitasatospora cheerisanensis YC75. It was first documented in 2003 (PMID: 14700279). Based on a literature review very few articles have been published on Bafilomycin C1-amide (PMID: 26933756) (PMID: 31429299) (PMID: 24948770). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005044 (Bafilomycin C1-amide)Mrv1652307012118003D 112113 0 0 0 0 999 V2000 -0.1648 -0.1202 -4.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 0.6899 -3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 0.4794 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.5936 -2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.2333 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -2.6461 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -0.7763 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 0.5229 -1.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8960 0.4441 -3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3621 0.8812 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0548 -0.2759 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 1.6380 0.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5938 0.8260 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 2.7457 0.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8820 3.6272 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 3.7557 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 4.3238 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 4.3673 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 3.4465 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 2.1484 1.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1217 2.3057 2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 1.9771 3.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.2334 0.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5909 -0.1116 1.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8745 -0.8612 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.9385 0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1329 -1.1116 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.7971 1.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4937 0.5331 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -1.8652 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1298 -3.1264 0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -1.6170 -1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2189 -1.5561 -1.6581 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9477 -0.7096 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.3833 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 0.7425 -2.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 1.1825 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 2.2516 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 3.0128 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 4.1491 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7252 2.6647 1.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -2.9629 -1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0023 -3.9359 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -3.1239 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7736 -3.5072 0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3628 -4.7846 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -3.6128 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -1.9458 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 1.1517 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 1.5000 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 2.6975 -2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 0.0073 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 0.1244 -5.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.1838 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -1.2132 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -3.0058 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -3.3403 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -2.7056 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 -1.3913 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 1.3748 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 0.3019 -3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 -0.3803 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 1.3611 -3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 1.5053 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9957 -0.1165 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 2.1615 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 1.3986 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -0.0858 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 0.5401 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 3.4138 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 2.4352 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 4.2270 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 4.5089 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 2.8808 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 4.9727 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 5.2794 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 3.6613 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.7708 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 0.9575 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 2.6366 3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 2.1169 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 1.7280 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.0969 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -0.3811 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -1.9080 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.0209 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.0675 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -1.9609 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -1.1211 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 0.4017 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 1.1990 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 1.0854 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -3.3233 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -2.4950 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.7377 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -1.3202 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 0.8555 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 2.5549 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 5.0353 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 4.2131 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -2.9218 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -3.4500 -3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -4.4741 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 -4.7013 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -3.9801 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -2.6881 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -4.6856 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -5.5460 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -5.2104 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 -4.2352 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -4.0468 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -2.5761 2.7804 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 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 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 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 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 33 42 1 0 0 0 0 42 43 1 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 23 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 3 1 0 0 0 0 48 30 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 4 55 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 6 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 9 63 1 0 0 0 0 10 64 1 6 0 0 0 11 65 1 0 0 0 0 12 66 1 1 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 17 75 1 0 0 0 0 18 76 1 0 0 0 0 19 77 1 0 0 0 0 20 78 1 1 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 6 0 0 0 24 83 1 1 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 26 87 1 1 0 0 0 27 88 1 0 0 0 0 28 89 1 1 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 31 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 33 96 1 6 0 0 0 37 97 1 0 0 0 0 38 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 42101 1 1 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 6 0 0 0 45106 1 1 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 46109 1 0 0 0 0 47110 1 0 0 0 0 47111 1 0 0 0 0 47112 1 0 0 0 0 M END 3D MOL for NP0005044 (Bafilomycin C1-amide)RDKit 3D 112113 0 0 0 0 0 0 0 0999 V2000 -0.1648 -0.1202 -4.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 0.6899 -3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 0.4794 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.5936 -2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.2333 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -2.6461 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -0.7763 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 0.5229 -1.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8960 0.4441 -3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3621 0.8812 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0548 -0.2759 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 1.6380 0.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5938 0.8260 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 2.7457 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 3.6272 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 3.7557 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 4.3238 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 4.3673 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 3.4465 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 2.1484 1.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1217 2.3057 2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 1.9771 3.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.2334 0.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5909 -0.1116 1.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8745 -0.8612 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.9385 0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1329 -1.1116 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.7971 1.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4937 0.5331 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -1.8652 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1298 -3.1264 0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -1.6170 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -1.5561 -1.6581 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9477 -0.7096 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.3833 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 0.7425 -2.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 1.1825 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 2.2516 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 3.0128 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 4.1491 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7252 2.6647 1.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -2.9629 -1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0023 -3.9359 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -3.1239 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7736 -3.5072 0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3628 -4.7846 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -3.6128 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -1.9458 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 1.1517 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 1.5000 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 2.6975 -2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 0.0073 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 0.1244 -5.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.1838 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -1.2132 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -3.0058 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -3.3403 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -2.7056 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 -1.3913 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 1.3748 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 0.3019 -3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 -0.3803 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 1.3611 -3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 1.5053 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9957 -0.1165 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 2.1615 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 1.3986 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -0.0858 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 0.5401 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 3.4138 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 2.4352 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 4.2270 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 4.5089 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 2.8808 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 4.9727 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 5.2794 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 3.6613 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.7708 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 0.9575 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 2.6366 3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 2.1169 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 1.7280 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.0969 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -0.3811 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -1.9080 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.0209 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.0675 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -1.9609 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -1.1211 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 0.4017 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 1.1990 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 1.0854 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -3.3233 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -2.4950 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.7377 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -1.3202 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 0.8555 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 2.5549 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 5.0353 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 4.2131 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -2.9218 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -3.4500 -3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -4.4741 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 -4.7013 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -3.9801 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -2.6881 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -4.6856 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -5.5460 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -5.2104 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 -4.2352 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -4.0468 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -2.5761 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 2 0 33 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 44 48 1 0 23 49 1 0 49 50 1 0 50 51 2 0 50 3 1 0 48 30 1 0 1 52 1 0 1 53 1 0 1 54 1 0 4 55 1 0 6 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 8 60 1 6 9 61 1 0 9 62 1 0 9 63 1 0 10 64 1 6 11 65 1 0 12 66 1 1 13 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 16 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 18 76 1 0 19 77 1 0 20 78 1 1 22 79 1 0 22 80 1 0 22 81 1 0 23 82 1 6 24 83 1 1 25 84 1 0 25 85 1 0 25 86 1 0 26 87 1 1 27 88 1 0 28 89 1 1 29 90 1 0 29 91 1 0 29 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 6 37 97 1 0 38 98 1 0 40 99 1 0 40100 1 0 42101 1 1 43102 1 0 43103 1 0 43104 1 0 44105 1 6 45106 1 1 46107 1 0 46108 1 0 46109 1 0 47110 1 0 47111 1 0 47112 1 0 M END 3D SDF for NP0005044 (Bafilomycin C1-amide)Mrv1652307012118003D 112113 0 0 0 0 999 V2000 -0.1648 -0.1202 -4.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 0.6899 -3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 0.4794 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.5936 -2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.2333 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -2.6461 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -0.7763 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 0.5229 -1.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8960 0.4441 -3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3621 0.8812 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0548 -0.2759 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 1.6380 0.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5938 0.8260 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 2.7457 0.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8820 3.6272 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 3.7557 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 4.3238 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 4.3673 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 3.4465 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 2.1484 1.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1217 2.3057 2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 1.9771 3.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.2334 0.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5909 -0.1116 1.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8745 -0.8612 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.9385 0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1329 -1.1116 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.7971 1.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4937 0.5331 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -1.8652 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1298 -3.1264 0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -1.6170 -1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2189 -1.5561 -1.6581 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9477 -0.7096 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.3833 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 0.7425 -2.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 1.1825 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 2.2516 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 3.0128 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 4.1491 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7252 2.6647 1.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -2.9629 -1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0023 -3.9359 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -3.1239 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7736 -3.5072 0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3628 -4.7846 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -3.6128 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -1.9458 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 1.1517 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 1.5000 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 2.6975 -2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 0.0073 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 0.1244 -5.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.1838 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -1.2132 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -3.0058 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -3.3403 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -2.7056 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 -1.3913 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 1.3748 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 0.3019 -3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 -0.3803 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 1.3611 -3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 1.5053 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9957 -0.1165 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 2.1615 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 1.3986 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -0.0858 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 0.5401 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 3.4138 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 2.4352 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 4.2270 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 4.5089 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 2.8808 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 4.9727 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 5.2794 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 3.6613 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.7708 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 0.9575 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 2.6366 3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 2.1169 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 1.7280 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.0969 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -0.3811 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -1.9080 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.0209 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.0675 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -1.9609 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -1.1211 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 0.4017 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 1.1990 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 1.0854 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -3.3233 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -2.4950 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.7377 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -1.3202 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 0.8555 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 2.5549 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 5.0353 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 4.2131 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -2.9218 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -3.4500 -3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -4.4741 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 -4.7013 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -3.9801 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -2.6881 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -4.6856 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -5.5460 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -5.2104 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 -4.2352 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -4.0468 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -2.5761 2.7804 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 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 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 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 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 33 42 1 0 0 0 0 42 43 1 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 23 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 3 1 0 0 0 0 48 30 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 4 55 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 6 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 9 63 1 0 0 0 0 10 64 1 6 0 0 0 11 65 1 0 0 0 0 12 66 1 1 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 16 74 1 0 0 0 0 17 75 1 0 0 0 0 18 76 1 0 0 0 0 19 77 1 0 0 0 0 20 78 1 1 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 6 0 0 0 24 83 1 1 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 26 87 1 1 0 0 0 27 88 1 0 0 0 0 28 89 1 1 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 31 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 33 96 1 6 0 0 0 37 97 1 0 0 0 0 38 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 42101 1 1 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 6 0 0 0 45106 1 1 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 46109 1 0 0 0 0 47110 1 0 0 0 0 47111 1 0 0 0 0 47112 1 0 0 0 0 M END > <DATABASE_ID> NP0005044 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C(=O)N([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H61NO11/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H2,40,41)/b14-12-,16-15+,22-13-,23-18-,30-19+/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37+,39+/m0/s1 > <INCHI_KEY> FVEPTFOBWXDHAK-MRMZCBELSA-N > <FORMULA> C39H61NO11 > <MOLECULAR_WEIGHT> 719.913 > <EXACT_MASS> 719.424461788 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 78.90244311034225 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-carbamoylprop-2-enoate > <ALOGPS_LOGP> 4.06 > <JCHEM_LOGP> 5.131470435999999 > <ALOGPS_LOGS> -5.13 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.53657587653801 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.688194974921094 > <JCHEM_PKA_STRONGEST_BASIC> -0.2413773486182812 > <JCHEM_POLAR_SURFACE_AREA> 184.07 > <JCHEM_REFRACTIVITY> 197.4652000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.32e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl (2E)-3-carbamoylprop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005044 (Bafilomycin C1-amide)RDKit 3D 112113 0 0 0 0 0 0 0 0999 V2000 -0.1648 -0.1202 -4.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 0.6899 -3.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 0.4794 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.5936 -2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.2333 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -2.6461 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -0.7763 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 0.5229 -1.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8960 0.4441 -3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3621 0.8812 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0548 -0.2759 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 1.6380 0.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5938 0.8260 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 2.7457 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 3.6272 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 3.7557 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 4.3238 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 4.3673 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 3.4465 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 2.1484 1.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1217 2.3057 2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 1.9771 3.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 1.2334 0.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5909 -0.1116 1.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8745 -0.8612 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.9385 0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1329 -1.1116 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.7971 1.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4937 0.5331 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -1.8652 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1298 -3.1264 0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -1.6170 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -1.5561 -1.6581 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9477 -0.7096 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.3833 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 0.7425 -2.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 1.1825 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 2.2516 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 3.0128 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 4.1491 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7252 2.6647 1.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -2.9629 -1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0023 -3.9359 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -3.1239 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7736 -3.5072 0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3628 -4.7846 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -3.6128 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -1.9458 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 1.1517 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 1.5000 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 2.6975 -2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 0.0073 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 0.1244 -5.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.1838 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -1.2132 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -3.0058 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -3.3403 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -2.7056 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 -1.3913 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 1.3748 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 0.3019 -3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 -0.3803 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 1.3611 -3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 1.5053 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9957 -0.1165 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 2.1615 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 1.3986 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -0.0858 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 0.5401 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 3.4138 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 2.4352 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 4.2270 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 4.5089 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 2.8808 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 4.9727 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 5.2794 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 3.6613 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.7708 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 0.9575 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 2.6366 3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 2.1169 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 1.7280 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.0969 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -0.3811 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -1.9080 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.0209 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -2.0675 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -1.9609 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -1.1211 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 0.4017 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 1.1990 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 1.0854 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -3.3233 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -2.4950 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.7377 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -1.3202 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 0.8555 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 2.5549 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 5.0353 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 4.2131 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -2.9218 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -3.4500 -3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -4.4741 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 -4.7013 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -3.9801 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -2.6881 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -4.6856 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -5.5460 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -5.2104 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 -4.2352 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -4.0468 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -2.5761 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 2 0 33 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 44 48 1 0 23 49 1 0 49 50 1 0 50 51 2 0 50 3 1 0 48 30 1 0 1 52 1 0 1 53 1 0 1 54 1 0 4 55 1 0 6 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 8 60 1 6 9 61 1 0 9 62 1 0 9 63 1 0 10 64 1 6 11 65 1 0 12 66 1 1 13 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 16 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 18 76 1 0 19 77 1 0 20 78 1 1 22 79 1 0 22 80 1 0 22 81 1 0 23 82 1 6 24 83 1 1 25 84 1 0 25 85 1 0 25 86 1 0 26 87 1 1 27 88 1 0 28 89 1 1 29 90 1 0 29 91 1 0 29 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 6 37 97 1 0 38 98 1 0 40 99 1 0 40100 1 0 42101 1 1 43102 1 0 43103 1 0 43104 1 0 44105 1 6 45106 1 1 46107 1 0 46108 1 0 46109 1 0 47110 1 0 47111 1 0 47112 1 0 M END PDB for NP0005044 (Bafilomycin C1-amide)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 -0.165 -0.120 -4.252 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.271 0.690 -3.982 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.980 0.479 -2.750 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.707 -0.594 -2.745 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.577 -1.233 -1.807 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.269 -2.646 -1.339 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.717 -0.776 -1.297 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.222 0.523 -1.687 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.896 0.444 -3.089 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.362 0.881 -0.747 0.00 0.00 C+0 HETATM 11 O UNK 0 -7.055 -0.276 -0.382 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.985 1.638 0.484 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.594 0.826 1.659 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.010 2.746 0.252 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.882 3.627 1.439 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.052 3.756 2.353 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.769 4.324 1.655 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.584 4.367 0.870 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.656 3.446 0.796 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.675 2.148 1.550 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.122 2.306 2.808 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.976 1.977 3.851 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.781 1.233 0.681 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.591 -0.112 1.362 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.875 -0.861 1.521 0.00 0.00 C+0 HETATM 26 C UNK 0 0.437 -0.939 0.677 0.00 0.00 C+0 HETATM 27 O UNK 0 0.133 -1.112 -0.647 0.00 0.00 O+0 HETATM 28 C UNK 0 1.852 -0.797 1.043 0.00 0.00 C+0 HETATM 29 C UNK 0 2.494 0.533 0.915 0.00 0.00 C+0 HETATM 30 C UNK 0 2.632 -1.865 0.262 0.00 0.00 C+0 HETATM 31 O UNK 0 2.130 -3.126 0.585 0.00 0.00 O+0 HETATM 32 C UNK 0 2.740 -1.617 -1.189 0.00 0.00 C+0 HETATM 33 C UNK 0 4.219 -1.556 -1.658 0.00 0.00 C+0 HETATM 34 O UNK 0 4.948 -0.710 -0.805 0.00 0.00 O+0 HETATM 35 C UNK 0 5.682 0.383 -1.107 0.00 0.00 C+0 HETATM 36 O UNK 0 5.764 0.743 -2.306 0.00 0.00 O+0 HETATM 37 C UNK 0 6.391 1.183 -0.112 0.00 0.00 C+0 HETATM 38 C UNK 0 7.108 2.252 -0.364 0.00 0.00 C+0 HETATM 39 C UNK 0 7.795 3.013 0.668 0.00 0.00 C+0 HETATM 40 N UNK 0 8.546 4.149 0.312 0.00 0.00 N+0 HETATM 41 O UNK 0 7.725 2.665 1.863 0.00 0.00 O+0 HETATM 42 C UNK 0 4.736 -2.963 -1.319 0.00 0.00 C+0 HETATM 43 C UNK 0 4.002 -3.936 -2.177 0.00 0.00 C+0 HETATM 44 C UNK 0 4.490 -3.124 0.166 0.00 0.00 C+0 HETATM 45 C UNK 0 5.774 -3.507 0.886 0.00 0.00 C+0 HETATM 46 C UNK 0 6.363 -4.785 0.397 0.00 0.00 C+0 HETATM 47 C UNK 0 5.521 -3.613 2.372 0.00 0.00 C+0 HETATM 48 O UNK 0 3.970 -1.946 0.751 0.00 0.00 O+0 HETATM 49 O UNK 0 -1.473 1.152 -0.487 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.772 1.500 -1.698 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.932 2.697 -2.191 0.00 0.00 O+0 HETATM 52 H UNK 0 0.597 0.007 -3.462 0.00 0.00 H+0 HETATM 53 H UNK 0 0.228 0.124 -5.272 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.530 -1.184 -4.220 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.627 -1.213 -3.716 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.288 -3.006 -1.606 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.009 -3.340 -1.861 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.553 -2.706 -0.282 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.297 -1.391 -0.572 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.563 1.375 -1.688 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.115 0.302 -3.860 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.643 -0.380 -3.085 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.444 1.361 -3.319 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.073 1.505 -1.334 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.996 -0.117 -0.153 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.954 2.162 0.782 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.888 1.399 2.289 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.008 -0.086 1.354 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.430 0.540 2.337 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.466 3.414 -0.551 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.022 2.435 -0.140 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.686 4.227 3.313 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.782 4.509 1.921 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.616 2.881 2.579 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.831 4.973 2.555 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.342 5.279 0.245 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.797 3.661 0.118 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.684 1.771 1.642 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.345 0.958 3.864 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.887 2.637 3.833 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.453 2.117 4.846 0.00 0.00 H+0 HETATM 82 H UNK 0 0.191 1.728 0.706 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.275 0.097 2.441 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.715 -0.381 0.970 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.702 -1.908 1.113 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.141 -1.021 2.569 0.00 0.00 H+0 HETATM 87 H UNK 0 0.231 -2.067 1.071 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.285 -1.961 -0.905 0.00 0.00 H+0 HETATM 89 H UNK 0 1.971 -1.121 2.126 0.00 0.00 H+0 HETATM 90 H UNK 0 3.575 0.402 1.199 0.00 0.00 H+0 HETATM 91 H UNK 0 2.146 1.199 1.770 0.00 0.00 H+0 HETATM 92 H UNK 0 2.355 1.085 0.001 0.00 0.00 H+0 HETATM 93 H UNK 0 2.323 -3.323 1.545 0.00 0.00 H+0 HETATM 94 H UNK 0 2.326 -2.495 -1.751 0.00 0.00 H+0 HETATM 95 H UNK 0 2.199 -0.738 -1.587 0.00 0.00 H+0 HETATM 96 H UNK 0 4.248 -1.320 -2.712 0.00 0.00 H+0 HETATM 97 H UNK 0 6.310 0.856 0.921 0.00 0.00 H+0 HETATM 98 H UNK 0 7.169 2.555 -1.412 0.00 0.00 H+0 HETATM 99 H UNK 0 8.369 5.035 0.876 0.00 0.00 H+0 HETATM 100 H UNK 0 9.249 4.213 -0.438 0.00 0.00 H+0 HETATM 101 H UNK 0 5.826 -2.922 -1.552 0.00 0.00 H+0 HETATM 102 H UNK 0 3.528 -3.450 -3.079 0.00 0.00 H+0 HETATM 103 H UNK 0 3.197 -4.474 -1.675 0.00 0.00 H+0 HETATM 104 H UNK 0 4.690 -4.701 -2.647 0.00 0.00 H+0 HETATM 105 H UNK 0 3.799 -3.980 0.270 0.00 0.00 H+0 HETATM 106 H UNK 0 6.497 -2.688 0.684 0.00 0.00 H+0 HETATM 107 H UNK 0 7.470 -4.686 0.185 0.00 0.00 H+0 HETATM 108 H UNK 0 6.302 -5.546 1.198 0.00 0.00 H+0 HETATM 109 H UNK 0 5.837 -5.210 -0.489 0.00 0.00 H+0 HETATM 110 H UNK 0 6.305 -4.235 2.836 0.00 0.00 H+0 HETATM 111 H UNK 0 4.495 -4.047 2.535 0.00 0.00 H+0 HETATM 112 H UNK 0 5.510 -2.576 2.780 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 CONECT 3 2 4 50 CONECT 4 3 5 55 CONECT 5 4 6 7 CONECT 6 5 56 57 58 CONECT 7 5 8 59 CONECT 8 7 9 10 60 CONECT 9 8 61 62 63 CONECT 10 8 11 12 64 CONECT 11 10 65 CONECT 12 10 13 14 66 CONECT 13 12 67 68 69 CONECT 14 12 15 70 71 CONECT 15 14 16 17 CONECT 16 15 72 73 74 CONECT 17 15 18 75 CONECT 18 17 19 76 CONECT 19 18 20 77 CONECT 20 19 21 23 78 CONECT 21 20 22 CONECT 22 21 79 80 81 CONECT 23 20 24 49 82 CONECT 24 23 25 26 83 CONECT 25 24 84 85 86 CONECT 26 24 27 28 87 CONECT 27 26 88 CONECT 28 26 29 30 89 CONECT 29 28 90 91 92 CONECT 30 28 31 32 48 CONECT 31 30 93 CONECT 32 30 33 94 95 CONECT 33 32 34 42 96 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 97 CONECT 38 37 39 98 CONECT 39 38 40 41 CONECT 40 39 99 100 CONECT 41 39 CONECT 42 33 43 44 101 CONECT 43 42 102 103 104 CONECT 44 42 45 48 105 CONECT 45 44 46 47 106 CONECT 46 45 107 108 109 CONECT 47 45 110 111 112 CONECT 48 44 30 CONECT 49 23 50 CONECT 50 49 51 3 CONECT 51 50 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 4 CONECT 56 6 CONECT 57 6 CONECT 58 6 CONECT 59 7 CONECT 60 8 CONECT 61 9 CONECT 62 9 CONECT 63 9 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 13 CONECT 68 13 CONECT 69 13 CONECT 70 14 CONECT 71 14 CONECT 72 16 CONECT 73 16 CONECT 74 16 CONECT 75 17 CONECT 76 18 CONECT 77 19 CONECT 78 20 CONECT 79 22 CONECT 80 22 CONECT 81 22 CONECT 82 23 CONECT 83 24 CONECT 84 25 CONECT 85 25 CONECT 86 25 CONECT 87 26 CONECT 88 27 CONECT 89 28 CONECT 90 29 CONECT 91 29 CONECT 92 29 CONECT 93 31 CONECT 94 32 CONECT 95 32 CONECT 96 33 CONECT 97 37 CONECT 98 38 CONECT 99 40 CONECT 100 40 CONECT 101 42 CONECT 102 43 CONECT 103 43 CONECT 104 43 CONECT 105 44 CONECT 106 45 CONECT 107 46 CONECT 108 46 CONECT 109 46 CONECT 110 47 CONECT 111 47 CONECT 112 47 MASTER 0 0 0 0 0 0 0 0 112 0 226 0 END SMILES for NP0005044 (Bafilomycin C1-amide)[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C(=O)N([H])[H])C1([H])[H] INCHI for NP0005044 (Bafilomycin C1-amide)InChI=1S/C39H61NO11/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H2,40,41)/b14-12-,16-15+,22-13-,23-18-,30-19+/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37+,39+/m0/s1 3D Structure for NP0005044 (Bafilomycin C1-amide) 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Synonyms |
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Chemical Formula | C39H61NO11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 719.9130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 719.42446 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-carbamoylprop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl (2E)-3-carbamoylprop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(N)=O)[C@H](C)[C@H](O1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H61NO11/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H2,40,41)/b14-12-,16-15+,22-13-,23-18-,30-19+/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37+,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FVEPTFOBWXDHAK-MRMZCBELSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Macrolides and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Macrolides and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019519 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438616 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588536 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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