Showing NP-Card for [Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar (NP0013804)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:06:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013804 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar is found in Unknown sp. It was first documented in 2015 (PMID: 25675414). Based on a literature review very few articles have been published on (8S,11R,15S,18S,19S,22R)-15-(4-carbamimidamidobutyl)-18-[(3E,5S,6S)-7-cyclohexyl-6-methoxy-3,5-dimethylhepta-1,3-dien-1-yl]-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-19-methyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013804 ([Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar)Mrv1652307042106593D 148149 0 0 0 0 999 V2000 -6.7833 -8.2905 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 -7.0390 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 -6.1096 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -6.3113 1.8776 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -5.8216 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -6.6353 3.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -4.4233 2.4031 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4365 -4.2655 3.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1779 -3.6163 2.8239 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1084 -3.9134 3.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -2.9553 4.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -5.2127 4.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -2.2019 2.6213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -1.1651 2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -0.1635 3.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -1.0797 2.0842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1895 -2.2507 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.1827 1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5530 0.3314 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 0.4099 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 0.5542 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 0.6265 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.6264 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 0.7739 -1.7117 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7181 2.0813 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 -0.4022 -2.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4860 -0.3579 -2.8419 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3714 -0.3311 -1.6316 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1181 -1.5768 -0.8185 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1312 -1.6338 0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5064 -1.8707 -0.2661 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5078 -1.6373 -1.7659 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8332 -0.3157 -2.0584 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3288 -0.4218 -3.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 -1.5982 -3.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 1.3524 1.8529 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 2.3287 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 2.8096 1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 2.8761 -0.1417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6564 4.2802 -0.2692 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0361 5.2407 0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6599 6.6025 0.5751 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0803 7.6070 1.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6896 8.8996 1.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 9.7688 2.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 9.4680 3.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 11.0193 2.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 2.0274 -1.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 1.1071 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 -0.0275 -1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 1.2733 -0.7305 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8897 1.2236 -1.8761 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2981 1.9700 -3.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 2.9874 -3.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 1.6380 -3.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 1.8497 -1.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 1.3011 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 2.1019 0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 -0.1512 -0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1492 -0.5571 -1.5215 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4685 0.0539 -1.7284 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5424 1.5216 -1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0480 -0.6128 -2.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 -0.5136 0.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 -1.7384 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 -1.7139 2.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7695 -3.0887 1.0316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6472 -3.5638 0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 -4.8834 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -5.0301 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 -8.7262 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3456 -8.0427 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 -9.0184 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 -6.9399 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8461 -6.9114 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1598 -4.2315 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 -3.7018 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -5.2468 3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 -3.6132 4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -4.0918 1.8544 H 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 9.1517 -2.4637 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 -1.5277 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8339 -2.4478 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 -0.6660 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2676 -1.1947 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8532 -2.9129 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0065 -2.4466 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5569 -1.5577 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3393 0.5044 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9027 -0.1416 -3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -1.5937 -4.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -2.4770 -3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -1.6958 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 1.5085 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 3.0494 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 4.2547 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 4.6425 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 5.2919 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 4.8735 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 6.5632 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 6.9783 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 7.2334 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 7.7062 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 8.6142 4.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 10.1121 3.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 11.8306 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 11.1781 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 2.0925 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 2.2623 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 0.4952 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 0.2083 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 1.5825 -4.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 2.7470 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 -0.6319 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3223 -1.6795 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5801 -0.4396 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2264 -0.1960 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8176 2.1017 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4342 1.7118 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6929 1.9023 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7004 -1.6481 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6214 -0.0012 -3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1379 -0.4769 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 0.2203 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6755 -3.1459 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9935 -3.8523 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8647 -2.8806 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 18 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 3 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 39 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 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 59 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 3 1 0 0 0 0 33 28 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 2 74 1 0 0 0 0 4 75 1 0 0 0 0 7 76 1 0 0 0 0 7 77 1 0 0 0 0 8 78 1 0 0 0 0 8 79 1 0 0 0 0 9 80 1 6 0 0 0 12 81 1 0 0 0 0 13 82 1 0 0 0 0 16 83 1 1 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 17 86 1 0 0 0 0 18 87 1 6 0 0 0 19 88 1 0 0 0 0 20 89 1 0 0 0 0 22 90 1 0 0 0 0 22 91 1 0 0 0 0 22 92 1 0 0 0 0 23 93 1 0 0 0 0 24 94 1 1 0 0 0 25 95 1 0 0 0 0 25 96 1 0 0 0 0 25 97 1 0 0 0 0 26 98 1 1 0 0 0 27 99 1 0 0 0 0 27100 1 0 0 0 0 28101 1 1 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 30105 1 0 0 0 0 31106 1 0 0 0 0 31107 1 0 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 35112 1 0 0 0 0 35113 1 0 0 0 0 35114 1 0 0 0 0 36115 1 0 0 0 0 39116 1 6 0 0 0 40117 1 0 0 0 0 40118 1 0 0 0 0 41119 1 0 0 0 0 41120 1 0 0 0 0 42121 1 0 0 0 0 42122 1 0 0 0 0 43123 1 0 0 0 0 43124 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47127 1 0 0 0 0 47128 1 0 0 0 0 48129 1 0 0 0 0 51130 1 0 0 0 0 51131 1 0 0 0 0 52132 1 6 0 0 0 55133 1 0 0 0 0 56134 1 0 0 0 0 59135 1 6 0 0 0 60136 1 0 0 0 0 60137 1 0 0 0 0 61138 1 1 0 0 0 62139 1 0 0 0 0 62140 1 0 0 0 0 62141 1 0 0 0 0 63142 1 0 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 64145 1 0 0 0 0 67146 1 0 0 0 0 67147 1 0 0 0 0 68148 1 0 0 0 0 M END 3D MOL for NP0013804 ([Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar)RDKit 3D 148149 0 0 0 0 0 0 0 0999 V2000 -6.7833 -8.2905 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 -7.0390 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 -6.1096 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -6.3113 1.8776 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -5.8216 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -6.6353 3.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -4.4233 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -4.2655 3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -3.6163 2.8239 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1084 -3.9134 3.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -2.9553 4.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -5.2127 4.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -2.2019 2.6213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -1.1651 2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -0.1635 3.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -1.0797 2.0842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1895 -2.2507 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.1827 1.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5530 0.3314 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 0.4099 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 0.5542 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 0.6265 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.6264 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 0.7739 -1.7117 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7181 2.0813 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 -0.4022 -2.5116 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4860 -0.3579 -2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3714 -0.3311 -1.6316 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1181 -1.5768 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1312 -1.6338 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5064 -1.8707 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5078 -1.6373 -1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8332 -0.3157 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3288 -0.4218 -3.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 -1.5982 -3.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 1.3524 1.8529 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 2.3287 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 2.8096 1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 2.8761 -0.1417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6564 4.2802 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 5.2407 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 6.6025 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 7.6070 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 8.8996 1.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 9.7688 2.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 9.4680 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1 0 0 0 0 7 77 1 0 0 0 0 8 78 1 0 0 0 0 8 79 1 0 0 0 0 9 80 1 6 0 0 0 12 81 1 0 0 0 0 13 82 1 0 0 0 0 16 83 1 1 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 17 86 1 0 0 0 0 18 87 1 6 0 0 0 19 88 1 0 0 0 0 20 89 1 0 0 0 0 22 90 1 0 0 0 0 22 91 1 0 0 0 0 22 92 1 0 0 0 0 23 93 1 0 0 0 0 24 94 1 1 0 0 0 25 95 1 0 0 0 0 25 96 1 0 0 0 0 25 97 1 0 0 0 0 26 98 1 1 0 0 0 27 99 1 0 0 0 0 27100 1 0 0 0 0 28101 1 1 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 30105 1 0 0 0 0 31106 1 0 0 0 0 31107 1 0 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 33111 1 0 0 0 0 35112 1 0 0 0 0 35113 1 0 0 0 0 35114 1 0 0 0 0 36115 1 0 0 0 0 39116 1 6 0 0 0 40117 1 0 0 0 0 40118 1 0 0 0 0 41119 1 0 0 0 0 41120 1 0 0 0 0 42121 1 0 0 0 0 42122 1 0 0 0 0 43123 1 0 0 0 0 43124 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47127 1 0 0 0 0 47128 1 0 0 0 0 48129 1 0 0 0 0 51130 1 0 0 0 0 51131 1 0 0 0 0 52132 1 6 0 0 0 55133 1 0 0 0 0 56134 1 0 0 0 0 59135 1 6 0 0 0 60136 1 0 0 0 0 60137 1 0 0 0 0 61138 1 1 0 0 0 62139 1 0 0 0 0 62140 1 0 0 0 0 62141 1 0 0 0 0 63142 1 0 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 64145 1 0 0 0 0 67146 1 0 0 0 0 67147 1 0 0 0 0 68148 1 0 0 0 0 M END > <DATABASE_ID> NP0013804 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])\C([H])([H])[H])C(=O)O[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C48H78N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8,17-18,23,27,29-31,33-38H,9-16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8-/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1 > <INCHI_KEY> JVRDKYPSZUARBP-RYDRMDOGSA-N > <FORMULA> C48H78N10O12 > <MOLECULAR_WEIGHT> 987.21 > <EXACT_MASS> 986.580067992 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 148 > <JCHEM_AVERAGE_POLARIZABILITY> 108.02513187278214 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2Z,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-7-cyclohexyl-6-methoxy-3,5-dimethylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 1.41 > <JCHEM_LOGP> -1.4745192780732974 > <ALOGPS_LOGS> -5.22 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.7053450240243633 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.091520875779208 > <JCHEM_PKA_STRONGEST_BASIC> 11.394931936043752 > <JCHEM_POLAR_SURFACE_AREA> 351.9299999999999 > <JCHEM_REFRACTIVITY> 260.64650000000023 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.02e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-7-cyclohexyl-6-methoxy-3,5-dimethylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013804 ([Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar)RDKit 3D 148149 0 0 0 0 0 0 0 0999 V2000 -6.7833 -8.2905 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 -7.0390 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 -6.1096 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -6.3113 1.8776 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -5.8216 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -6.6353 3.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -4.4233 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -4.2655 3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -3.6163 2.8239 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1084 -3.9134 3.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -2.9553 4.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -5.2127 4.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 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0 0 0 0 0 1.0603 3.0494 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 4.2547 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 4.6425 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 5.2919 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 4.8735 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 6.5632 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 6.9783 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 7.2334 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 7.7062 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 8.6142 4.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 10.1121 3.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 11.8306 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 11.1781 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 2.0925 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 2.2623 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 0.4952 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 0.2083 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 1.5825 -4.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 2.7470 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 -0.6319 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3223 -1.6795 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40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 45 46 1 0 45 47 1 0 39 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 52 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 59 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 69 3 1 0 33 28 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 4 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 6 12 81 1 0 13 82 1 0 16 83 1 1 17 84 1 0 17 85 1 0 17 86 1 0 18 87 1 6 19 88 1 0 20 89 1 0 22 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 24 94 1 1 25 95 1 0 25 96 1 0 25 97 1 0 26 98 1 1 27 99 1 0 27100 1 0 28101 1 1 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 35112 1 0 35113 1 0 35114 1 0 36115 1 0 39116 1 6 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 51130 1 0 51131 1 0 52132 1 6 55133 1 0 56134 1 0 59135 1 6 60136 1 0 60137 1 0 61138 1 1 62139 1 0 62140 1 0 62141 1 0 63142 1 0 63143 1 0 63144 1 0 64145 1 0 67146 1 0 67147 1 0 68148 1 0 M END PDB for NP0013804 ([Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.783 -8.290 0.749 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.508 -7.039 -0.042 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.740 -6.110 0.569 0.00 0.00 C+0 HETATM 4 N UNK 0 -5.229 -6.311 1.878 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.017 -5.822 2.423 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.213 -6.635 3.008 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.539 -4.423 2.403 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.437 -4.266 3.426 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.178 -3.616 2.824 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.108 -3.913 3.822 0.00 0.00 C+0 HETATM 11 O UNK 0 0.478 -2.955 4.385 0.00 0.00 O+0 HETATM 12 O UNK 0 0.214 -5.213 4.107 0.00 0.00 O+0 HETATM 13 N UNK 0 -1.386 -2.202 2.621 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.458 -1.165 2.723 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.787 -0.164 3.455 0.00 0.00 O+0 HETATM 16 C UNK 0 0.873 -1.080 2.084 0.00 0.00 C+0 HETATM 17 C UNK 0 1.190 -2.251 1.205 0.00 0.00 C+0 HETATM 18 C UNK 0 1.061 0.183 1.256 0.00 0.00 C+0 HETATM 19 C UNK 0 2.553 0.331 1.082 0.00 0.00 C+0 HETATM 20 C UNK 0 3.141 0.410 -0.083 0.00 0.00 C+0 HETATM 21 C UNK 0 4.588 0.554 -0.219 0.00 0.00 C+0 HETATM 22 C UNK 0 5.530 0.627 0.900 0.00 0.00 C+0 HETATM 23 C UNK 0 5.107 0.626 -1.448 0.00 0.00 C+0 HETATM 24 C UNK 0 6.560 0.774 -1.712 0.00 0.00 C+0 HETATM 25 C UNK 0 6.718 2.081 -2.472 0.00 0.00 C+0 HETATM 26 C UNK 0 7.022 -0.402 -2.512 0.00 0.00 C+0 HETATM 27 C UNK 0 8.486 -0.358 -2.842 0.00 0.00 C+0 HETATM 28 C UNK 0 9.371 -0.331 -1.632 0.00 0.00 C+0 HETATM 29 C UNK 0 9.118 -1.577 -0.819 0.00 0.00 C+0 HETATM 30 C UNK 0 10.131 -1.634 0.305 0.00 0.00 C+0 HETATM 31 C UNK 0 11.506 -1.871 -0.266 0.00 0.00 C+0 HETATM 32 C UNK 0 11.508 -1.637 -1.766 0.00 0.00 C+0 HETATM 33 C UNK 0 10.833 -0.316 -2.058 0.00 0.00 C+0 HETATM 34 O UNK 0 6.329 -0.422 -3.723 0.00 0.00 O+0 HETATM 35 C UNK 0 5.588 -1.598 -3.790 0.00 0.00 C+0 HETATM 36 N UNK 0 0.499 1.352 1.853 0.00 0.00 N+0 HETATM 37 C UNK 0 -0.298 2.329 1.214 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.323 2.810 1.819 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.060 2.876 -0.142 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.656 4.280 -0.269 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.036 5.241 0.727 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.660 6.603 0.575 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.080 7.607 1.546 0.00 0.00 C+0 HETATM 44 N UNK 0 -0.690 8.900 1.397 0.00 0.00 N+0 HETATM 45 C UNK 0 -0.690 9.769 2.332 0.00 0.00 C+0 HETATM 46 N UNK 0 -0.074 9.468 3.567 0.00 0.00 N+0 HETATM 47 N UNK 0 -1.314 11.019 2.113 0.00 0.00 N+0 HETATM 48 N UNK 0 -0.465 2.027 -1.215 0.00 0.00 N+0 HETATM 49 C UNK 0 -1.521 1.107 -1.248 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.275 -0.028 -1.800 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.875 1.273 -0.731 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.890 1.224 -1.876 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.298 1.970 -3.007 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.904 2.987 -3.429 0.00 0.00 O+0 HETATM 55 O UNK 0 -2.120 1.638 -3.647 0.00 0.00 O+0 HETATM 56 N UNK 0 -5.138 1.850 -1.462 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.987 1.301 -0.479 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.506 2.102 0.374 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.303 -0.151 -0.386 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.149 -0.557 -1.522 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.469 0.054 -1.728 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.542 1.522 -1.944 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.048 -0.613 -2.995 0.00 0.00 C+0 HETATM 64 N UNK 0 -6.799 -0.514 0.914 0.00 0.00 N+0 HETATM 65 C UNK 0 -6.595 -1.738 1.597 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.224 -1.714 2.824 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.769 -3.089 1.032 0.00 0.00 C+0 HETATM 68 N UNK 0 -5.647 -3.564 0.293 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.476 -4.883 -0.210 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.065 -5.030 -1.421 0.00 0.00 O+0 HETATM 71 H UNK 0 -5.821 -8.726 1.090 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.346 -8.043 1.681 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.349 -9.018 0.154 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.911 -6.940 -1.024 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.846 -6.911 2.514 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.160 -4.231 1.373 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.327 -3.702 2.709 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.166 -5.247 3.892 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.720 -3.613 4.278 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.015 -4.092 1.854 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.367 -5.761 4.713 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.391 -1.948 2.361 0.00 0.00 H+0 HETATM 83 H UNK 0 1.666 -1.030 2.861 0.00 0.00 H+0 HETATM 84 H UNK 0 1.724 -3.074 1.754 0.00 0.00 H+0 HETATM 85 H UNK 0 0.362 -2.599 0.586 0.00 0.00 H+0 HETATM 86 H UNK 0 1.978 -1.895 0.475 0.00 0.00 H+0 HETATM 87 H UNK 0 0.669 -0.041 0.255 0.00 0.00 H+0 HETATM 88 H UNK 0 3.102 0.368 2.012 0.00 0.00 H+0 HETATM 89 H UNK 0 2.514 0.363 -0.949 0.00 0.00 H+0 HETATM 90 H UNK 0 5.103 0.602 1.899 0.00 0.00 H+0 HETATM 91 H UNK 0 6.307 -0.184 0.779 0.00 0.00 H+0 HETATM 92 H UNK 0 6.081 1.600 0.823 0.00 0.00 H+0 HETATM 93 H UNK 0 4.462 0.578 -2.321 0.00 0.00 H+0 HETATM 94 H UNK 0 7.128 0.866 -0.755 0.00 0.00 H+0 HETATM 95 H UNK 0 6.149 2.847 -1.929 0.00 0.00 H+0 HETATM 96 H UNK 0 7.757 2.399 -2.566 0.00 0.00 H+0 HETATM 97 H UNK 0 6.204 1.936 -3.444 0.00 0.00 H+0 HETATM 98 H UNK 0 6.801 -1.319 -1.922 0.00 0.00 H+0 HETATM 99 H UNK 0 8.680 0.514 -3.504 0.00 0.00 H+0 HETATM 100 H UNK 0 8.701 -1.260 -3.473 0.00 0.00 H+0 HETATM 101 H UNK 0 9.119 0.561 -1.030 0.00 0.00 H+0 HETATM 102 H UNK 0 9.152 -2.464 -1.467 0.00 0.00 H+0 HETATM 103 H UNK 0 8.107 -1.528 -0.367 0.00 0.00 H+0 HETATM 104 H UNK 0 9.834 -2.448 0.983 0.00 0.00 H+0 HETATM 105 H UNK 0 10.093 -0.666 0.824 0.00 0.00 H+0 HETATM 106 H UNK 0 12.268 -1.195 0.170 0.00 0.00 H+0 HETATM 107 H UNK 0 11.853 -2.913 -0.107 0.00 0.00 H+0 HETATM 108 H UNK 0 11.007 -2.447 -2.320 0.00 0.00 H+0 HETATM 109 H UNK 0 12.557 -1.558 -2.083 0.00 0.00 H+0 HETATM 110 H UNK 0 11.339 0.504 -1.539 0.00 0.00 H+0 HETATM 111 H UNK 0 10.903 -0.142 -3.166 0.00 0.00 H+0 HETATM 112 H UNK 0 5.048 -1.594 -4.754 0.00 0.00 H+0 HETATM 113 H UNK 0 6.262 -2.477 -3.695 0.00 0.00 H+0 HETATM 114 H UNK 0 4.840 -1.696 -2.983 0.00 0.00 H+0 HETATM 115 H UNK 0 0.698 1.508 2.886 0.00 0.00 H+0 HETATM 116 H UNK 0 1.060 3.049 -0.215 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.737 4.255 -0.021 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.579 4.643 -1.303 0.00 0.00 H+0 HETATM 119 H UNK 0 1.062 5.292 0.627 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.268 4.874 1.738 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.753 6.563 0.673 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.424 6.978 -0.451 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.245 7.233 2.588 0.00 0.00 H+0 HETATM 124 H UNK 0 1.020 7.706 1.357 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.342 8.614 4.118 0.00 0.00 H+0 HETATM 126 H UNK 0 0.666 10.112 3.937 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.011 11.831 2.672 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.080 11.178 1.406 0.00 0.00 H+0 HETATM 129 H UNK 0 0.107 2.092 -2.117 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.995 2.262 -0.276 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.164 0.495 0.011 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.104 0.208 -2.208 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.183 1.583 -4.675 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.420 2.747 -1.912 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.287 -0.632 -0.581 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.322 -1.680 -1.502 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.580 -0.440 -2.497 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.226 -0.196 -0.952 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.818 2.102 -1.035 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.434 1.712 -2.627 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.693 1.902 -2.508 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.700 -1.648 -3.098 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.621 -0.001 -3.832 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.138 -0.477 -3.047 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.378 0.220 1.411 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.676 -3.146 0.360 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.994 -3.852 1.823 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.865 -2.881 0.097 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 1 3 74 CONECT 3 2 4 69 CONECT 4 3 5 75 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 76 77 CONECT 8 7 9 78 79 CONECT 9 8 10 13 80 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 81 CONECT 13 9 14 82 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 83 CONECT 17 16 84 85 86 CONECT 18 16 19 36 87 CONECT 19 18 20 88 CONECT 20 19 21 89 CONECT 21 20 22 23 CONECT 22 21 90 91 92 CONECT 23 21 24 93 CONECT 24 23 25 26 94 CONECT 25 24 95 96 97 CONECT 26 24 27 34 98 CONECT 27 26 28 99 100 CONECT 28 27 29 33 101 CONECT 29 28 30 102 103 CONECT 30 29 31 104 105 CONECT 31 30 32 106 107 CONECT 32 31 33 108 109 CONECT 33 32 28 110 111 CONECT 34 26 35 CONECT 35 34 112 113 114 CONECT 36 18 37 115 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 48 116 CONECT 40 39 41 117 118 CONECT 41 40 42 119 120 CONECT 42 41 43 121 122 CONECT 43 42 44 123 124 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 125 126 CONECT 47 45 127 128 CONECT 48 39 49 129 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 130 131 CONECT 52 51 53 56 132 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 133 CONECT 56 52 57 134 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 64 135 CONECT 60 59 61 136 137 CONECT 61 60 62 63 138 CONECT 62 61 139 140 141 CONECT 63 61 142 143 144 CONECT 64 59 65 145 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 146 147 CONECT 68 67 69 148 CONECT 69 68 70 3 CONECT 70 69 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 4 CONECT 76 7 CONECT 77 7 CONECT 78 8 CONECT 79 8 CONECT 80 9 CONECT 81 12 CONECT 82 13 CONECT 83 16 CONECT 84 17 CONECT 85 17 CONECT 86 17 CONECT 87 18 CONECT 88 19 CONECT 89 20 CONECT 90 22 CONECT 91 22 CONECT 92 22 CONECT 93 23 CONECT 94 24 CONECT 95 25 CONECT 96 25 CONECT 97 25 CONECT 98 26 CONECT 99 27 CONECT 100 27 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 30 CONECT 105 30 CONECT 106 31 CONECT 107 31 CONECT 108 32 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 35 CONECT 113 35 CONECT 114 35 CONECT 115 36 CONECT 116 39 CONECT 117 40 CONECT 118 40 CONECT 119 41 CONECT 120 41 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 46 CONECT 126 46 CONECT 127 47 CONECT 128 47 CONECT 129 48 CONECT 130 51 CONECT 131 51 CONECT 132 52 CONECT 133 55 CONECT 134 56 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 61 CONECT 139 62 CONECT 140 62 CONECT 141 62 CONECT 142 63 CONECT 143 63 CONECT 144 63 CONECT 145 64 CONECT 146 67 CONECT 147 67 CONECT 148 68 MASTER 0 0 0 0 0 0 0 0 148 0 298 0 END SMILES for NP0013804 ([Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])\C([H])([H])[H])C(=O)O[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013804 ([Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar)InChI=1S/C48H78N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8,17-18,23,27,29-31,33-38H,9-16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8-/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1 3D Structure for NP0013804 ([Gly1,D-Asp3,(E/Z)-Dhb7]MC-LHar) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H78N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 987.2100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 986.58007 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2Z,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-7-cyclohexyl-6-methoxy-3,5-dimethylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2Z,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-7-cyclohexyl-6-methoxy-3,5-dimethylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-2-ethylidene-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](CC1CCCCC1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H78N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8,17-18,23,27,29-31,33-38H,9-16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8?/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JVRDKYPSZUARBP-RYDRMDOGSA-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 | NPA028765 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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