Showing NP-Card for Lichenysin-G2a (NP0001708)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-09-28 22:02:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0001708 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lichenysin-G2a | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lichenysin-G2a is found in Bacillus licheniformis. It was first documented in 1999 (PMID: 10395272). Based on a literature review very few articles have been published on 2-[3-(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(7-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0001708 (Lichenysin-G2a)Mrv1652307012117053D 161161 0 0 0 0 999 V2000 8.4126 -0.8063 -3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 0.4717 -2.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0816 0.8013 -1.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5461 0.8999 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 0.0231 -0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5474 -1.4454 -0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7787 -2.1513 0.8532 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2864 -1.9720 0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6703 -2.4514 -0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1999 -2.3745 -0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6368 -0.9798 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0976 -1.0387 -0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6504 -2.4526 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -2.9226 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -3.3031 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -2.9868 1.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0063 -3.0279 2.7342 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7365 -4.2902 2.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0457 -5.4810 3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -6.7676 3.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -5.4768 3.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -3.5578 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -3.0147 3.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -4.4990 1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -4.5093 0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5954 -4.6224 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8072 -5.9283 -0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1979 -6.0155 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -7.1192 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.5798 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -4.0593 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -2.2271 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -1.5324 -0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6717 -1.3857 -1.5627 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3503 -2.6466 -1.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6032 -3.5285 -2.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6496 -2.2156 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -0.2042 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.2784 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 1.0454 -0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 1.5108 0.4538 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4957 2.1290 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5257 2.6165 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 3.1777 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 2.2955 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 2.0106 2.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 3.2490 1.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 4.5478 0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8321 5.3887 1.1765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8331 6.6915 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 7.0202 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 7.6326 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 5.3071 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 6.5118 1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 4.9299 1.9496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 4.4537 1.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2338 4.1076 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6798 5.2954 -1.0472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3977 6.3852 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 4.7873 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 3.4842 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 3.0924 3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 2.9317 1.8434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.9960 0.8872 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8843 2.2586 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9082 2.2512 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 3.4420 -0.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7990 4.7748 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 0.5924 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.5075 2.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.5003 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 -1.5327 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 -1.3317 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0646 -0.6134 -4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1549 1.2976 -3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 0.4408 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7050 1.8844 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -0.0853 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1180 1.4339 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5728 1.5131 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 0.4541 0.8383 H 0 0 0 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2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -7.4268 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 -5.4471 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -5.5622 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -4.6692 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 -3.8084 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -6.0537 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -7.1053 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -5.4903 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 -5.6499 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -7.9620 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -7.4489 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -6.9210 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 -1.5494 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 -2.1122 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -0.8075 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 -0.8196 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 -3.2536 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 -3.5638 -3.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -3.2165 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 -4.5739 -2.4786 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1 0 0 0 0 71 11 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 2 75 1 0 0 0 0 2 76 1 0 0 0 0 3 77 1 6 0 0 0 4 78 1 0 0 0 0 4 79 1 0 0 0 0 4 80 1 0 0 0 0 5 81 1 0 0 0 0 5 82 1 0 0 0 0 6 83 1 0 0 0 0 6 84 1 0 0 0 0 7 85 1 0 0 0 0 7 86 1 0 0 0 0 8 87 1 0 0 0 0 8 88 1 0 0 0 0 9 89 1 0 0 0 0 9 90 1 0 0 0 0 10 91 1 0 0 0 0 10 92 1 0 0 0 0 11 93 1 6 0 0 0 12 94 1 0 0 0 0 12 95 1 0 0 0 0 15 96 1 0 0 0 0 16 97 1 6 0 0 0 17 98 1 0 0 0 0 17 99 1 0 0 0 0 18100 1 0 0 0 0 18101 1 0 0 0 0 20102 1 0 0 0 0 20103 1 0 0 0 0 24104 1 0 0 0 0 25105 1 1 0 0 0 26106 1 0 0 0 0 26107 1 0 0 0 0 27108 1 1 0 0 0 28109 1 0 0 0 0 28110 1 0 0 0 0 28111 1 0 0 0 0 29112 1 0 0 0 0 29113 1 0 0 0 0 29114 1 0 0 0 0 32115 1 0 0 0 0 33116 1 6 0 0 0 34117 1 0 0 0 0 34118 1 0 0 0 0 35119 1 1 0 0 0 36120 1 0 0 0 0 36121 1 0 0 0 0 36122 1 0 0 0 0 37123 1 0 0 0 0 37124 1 0 0 0 0 37125 1 0 0 0 0 40126 1 0 0 0 0 41127 1 1 0 0 0 42128 1 6 0 0 0 43129 1 0 0 0 0 43130 1 0 0 0 0 43131 1 0 0 0 0 44132 1 0 0 0 0 44133 1 0 0 0 0 44134 1 0 0 0 0 47135 1 0 0 0 0 48136 1 6 0 0 0 49137 1 0 0 0 0 49138 1 0 0 0 0 52139 1 0 0 0 0 55140 1 0 0 0 0 56141 1 6 0 0 0 57142 1 0 0 0 0 57143 1 0 0 0 0 58144 1 1 0 0 0 59145 1 0 0 0 0 59146 1 0 0 0 0 59147 1 0 0 0 0 60148 1 0 0 0 0 60149 1 0 0 0 0 60150 1 0 0 0 0 63151 1 0 0 0 0 64152 1 6 0 0 0 65153 1 6 0 0 0 66154 1 0 0 0 0 66155 1 0 0 0 0 66156 1 0 0 0 0 67157 1 0 0 0 0 67158 1 0 0 0 0 68159 1 0 0 0 0 68160 1 0 0 0 0 68161 1 0 0 0 0 M END 3D MOL for NP0001708 (Lichenysin-G2a)RDKit 3D 161161 0 0 0 0 0 0 0 0999 V2000 8.4126 -0.8063 -3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 0.4717 -2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0816 0.8013 -1.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5461 0.8999 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 0.0231 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 -1.4454 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -2.1513 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -1.9720 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -2.4514 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -2.3745 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -0.9798 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0976 -1.0387 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -2.4526 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -2.9226 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -3.3031 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -2.9868 1.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0063 -3.0279 2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -4.2902 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -5.4810 3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -6.7676 3.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -5.4768 3.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -3.5578 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -3.0147 3.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -4.4990 1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -4.5093 0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5954 -4.6224 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -5.9283 -0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1979 -6.0155 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -7.1192 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.5798 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -4.0593 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -2.2271 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -1.5324 -0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6717 -1.3857 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 -2.6466 -1.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6032 -3.5285 -2.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6496 -2.2156 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -0.2042 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.2784 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 1.0454 -0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 1.5108 0.4538 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4957 2.1290 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5257 2.6165 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 3.1777 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 2.2955 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 2.0106 2.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 3.2490 1.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 4.5478 0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8321 5.3887 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 6.6915 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 7.0202 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 7.6326 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 5.3071 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 6.5118 1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 4.9299 1.9496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 4.4537 1.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2338 4.1076 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 5.2954 -1.0472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3977 6.3852 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 4.7873 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 3.4842 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 3.0924 3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 2.9317 1.8434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.9960 0.8872 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8843 2.2586 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9082 2.2512 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 3.4420 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 4.7748 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 0.5924 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.5075 2.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.5003 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 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4.9429 1.2713 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 2.3313 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 3.0779 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 3.3319 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 3.5022 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 5.6022 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 4.8033 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 5.0710 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 16 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 33 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 41 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 48 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 56 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 64 69 1 0 69 70 2 0 69 71 1 0 71 11 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 6 4 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 6 12 94 1 0 12 95 1 0 15 96 1 0 16 97 1 6 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 20102 1 0 20103 1 0 24104 1 0 25105 1 1 26106 1 0 26107 1 0 27108 1 1 28109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 29114 1 0 32115 1 0 33116 1 6 34117 1 0 34118 1 0 35119 1 1 36120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 37125 1 0 40126 1 0 41127 1 1 42128 1 6 43129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 44134 1 0 47135 1 0 48136 1 6 49137 1 0 49138 1 0 52139 1 0 55140 1 0 56141 1 6 57142 1 0 57143 1 0 58144 1 1 59145 1 0 59146 1 0 59147 1 0 60148 1 0 60149 1 0 60150 1 0 63151 1 0 64152 1 6 65153 1 6 66154 1 0 66155 1 0 66156 1 0 67157 1 0 67158 1 0 68159 1 0 68160 1 0 68161 1 0 M END 3D SDF for NP0001708 (Lichenysin-G2a)Mrv1652307012117053D 161161 0 0 0 0 999 V2000 8.4126 -0.8063 -3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 0.4717 -2.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0816 0.8013 -1.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5461 0.8999 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 0.0231 -0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5474 -1.4454 -0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7787 -2.1513 0.8532 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2864 -1.9720 0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6703 -2.4514 -0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1999 -2.3745 -0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6368 -0.9798 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0976 -1.0387 -0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6504 -2.4526 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -2.9226 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -3.3031 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -2.9868 1.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0063 -3.0279 2.7342 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7365 -4.2902 2.9074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0457 -5.4810 3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -6.7676 3.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -5.4768 3.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -3.5578 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -3.0147 3.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -4.4990 1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -4.5093 0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5954 -4.6224 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8072 -5.9283 -0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1979 -6.0155 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -7.1192 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.5798 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -4.0593 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -2.2271 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -1.5324 -0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6717 -1.3857 -1.5627 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3503 -2.6466 -1.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6032 -3.5285 -2.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6496 -2.2156 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -0.2042 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.2784 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 1.0454 -0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 1.5108 0.4538 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4957 2.1290 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5257 2.6165 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 3.1777 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 2.2955 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 2.0106 2.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 3.2490 1.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 4.5478 0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8321 5.3887 1.1765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8331 6.6915 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 7.0202 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 7.6326 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 5.3071 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 6.5118 1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 4.9299 1.9496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 4.4537 1.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2338 4.1076 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6798 5.2954 -1.0472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3977 6.3852 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 4.7873 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 3.4842 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 3.0924 3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 2.9317 1.8434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.9960 0.8872 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8843 2.2586 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9082 2.2512 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 3.4420 -0.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7990 4.7748 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 0.5924 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.5075 2.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.5003 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 -1.5327 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 -1.3317 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0646 -0.6134 -4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1549 1.2976 -3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 0.4408 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7050 1.8844 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -0.0853 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1180 1.4339 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5728 1.5131 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 0.4541 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 1.5832 -7.4268 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 -5.4471 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -5.5622 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -4.6692 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 -3.8084 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -6.0537 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -7.1053 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -5.4903 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 -5.6499 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -7.9620 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -7.4489 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -6.9210 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 -1.5494 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 -2.1122 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -0.8075 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 -0.8196 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 -3.2536 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 -3.5638 -3.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -3.2165 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 -4.5739 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1406 -3.0965 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2391 -1.6978 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 -1.4884 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9578 1.8025 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 0.5213 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0705 1.3298 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 1.8801 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0508 3.4803 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 3.0263 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7722 4.0988 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4435 2.7750 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 3.4438 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 3.0301 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 4.3062 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 4.8108 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 5.6287 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 7.4646 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 5.0191 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 5.4148 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 3.9079 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 3.2101 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 5.6982 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 7.0002 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 7.0400 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 5.9455 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 4.8919 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 5.4032 -3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 3.7232 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 3.2243 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 1.9420 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 1.3596 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 1.2713 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 2.3313 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 3.0779 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 3.3319 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 3.5022 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 5.6022 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 4.8033 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 5.0710 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 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 25 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 38 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 42 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 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 48 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 56 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 64 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 11 1 0 0 0 0 1 72 1 0 0 0 0 1 73 1 0 0 0 0 1 74 1 0 0 0 0 2 75 1 0 0 0 0 2 76 1 0 0 0 0 3 77 1 6 0 0 0 4 78 1 0 0 0 0 4 79 1 0 0 0 0 4 80 1 0 0 0 0 5 81 1 0 0 0 0 5 82 1 0 0 0 0 6 83 1 0 0 0 0 6 84 1 0 0 0 0 7 85 1 0 0 0 0 7 86 1 0 0 0 0 8 87 1 0 0 0 0 8 88 1 0 0 0 0 9 89 1 0 0 0 0 9 90 1 0 0 0 0 10 91 1 0 0 0 0 10 92 1 0 0 0 0 11 93 1 6 0 0 0 12 94 1 0 0 0 0 12 95 1 0 0 0 0 15 96 1 0 0 0 0 16 97 1 6 0 0 0 17 98 1 0 0 0 0 17 99 1 0 0 0 0 18100 1 0 0 0 0 18101 1 0 0 0 0 20102 1 0 0 0 0 20103 1 0 0 0 0 24104 1 0 0 0 0 25105 1 1 0 0 0 26106 1 0 0 0 0 26107 1 0 0 0 0 27108 1 1 0 0 0 28109 1 0 0 0 0 28110 1 0 0 0 0 28111 1 0 0 0 0 29112 1 0 0 0 0 29113 1 0 0 0 0 29114 1 0 0 0 0 32115 1 0 0 0 0 33116 1 6 0 0 0 34117 1 0 0 0 0 34118 1 0 0 0 0 35119 1 1 0 0 0 36120 1 0 0 0 0 36121 1 0 0 0 0 36122 1 0 0 0 0 37123 1 0 0 0 0 37124 1 0 0 0 0 37125 1 0 0 0 0 40126 1 0 0 0 0 41127 1 1 0 0 0 42128 1 6 0 0 0 43129 1 0 0 0 0 43130 1 0 0 0 0 43131 1 0 0 0 0 44132 1 0 0 0 0 44133 1 0 0 0 0 44134 1 0 0 0 0 47135 1 0 0 0 0 48136 1 6 0 0 0 49137 1 0 0 0 0 49138 1 0 0 0 0 52139 1 0 0 0 0 55140 1 0 0 0 0 56141 1 6 0 0 0 57142 1 0 0 0 0 57143 1 0 0 0 0 58144 1 1 0 0 0 59145 1 0 0 0 0 59146 1 0 0 0 0 59147 1 0 0 0 0 60148 1 0 0 0 0 60149 1 0 0 0 0 60150 1 0 0 0 0 63151 1 0 0 0 0 64152 1 6 0 0 0 65153 1 6 0 0 0 66154 1 0 0 0 0 66155 1 0 0 0 0 66156 1 0 0 0 0 67157 1 0 0 0 0 67158 1 0 0 0 0 68159 1 0 0 0 0 68160 1 0 0 0 0 68161 1 0 0 0 0 M END > <DATABASE_ID> NP0001708 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C51H90N8O12/c1-13-32(11)19-17-15-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-28(3)4)46(65)55-37(24-29(5)6)48(67)58-43(31(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-30(7)8)49(68)59-44(33(12)14-2)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63)/t32-,33+,34-,35+,36+,37-,38+,39-,43+,44-/m0/s1 > <INCHI_KEY> NEXHYHQPSGRWAI-UHFFFAOYSA-N > <FORMULA> C51H90N8O12 > <MOLECULAR_WEIGHT> 1007.325 > <EXACT_MASS> 1006.66782037 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 161 > <JCHEM_AVERAGE_POLARIZABILITY> 111.00983409536269 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6R,9S,12R,15S,18R,21R,25S)-3-[(2R)-butan-2-yl]-21-(2-carbamoylethyl)-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid > <ALOGPS_LOGP> 2.79 > <JCHEM_LOGP> 4.623338638333333 > <ALOGPS_LOGS> -5.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.502745836993377 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.194620478775342 > <JCHEM_POLAR_SURFACE_AREA> 310.38999999999993 > <JCHEM_REFRACTIVITY> 264.5943000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.76e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6R,9S,12R,15S,18R,21R,25S)-3-[(2R)-butan-2-yl]-21-(2-carbamoylethyl)-12-isopropyl-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0001708 (Lichenysin-G2a)RDKit 3D 161161 0 0 0 0 0 0 0 0999 V2000 8.4126 -0.8063 -3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 0.4717 -2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0816 0.8013 -1.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5461 0.8999 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 0.0231 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 -1.4454 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -2.1513 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -1.9720 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -2.4514 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -2.3745 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -0.9798 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0976 -1.0387 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -2.4526 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 -2.9226 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -3.3031 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -2.9868 1.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0063 -3.0279 2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -4.2902 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -5.4810 3.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -6.7676 3.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -5.4768 3.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -3.5578 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -3.0147 3.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -4.4990 1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -4.5093 0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5954 -4.6224 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -5.9283 -0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1979 -6.0155 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -7.1192 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -3.5798 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -4.0593 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -2.2271 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -1.5324 -0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6717 -1.3857 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 -2.6466 -1.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6032 -3.5285 -2.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6496 -2.2156 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -0.2042 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.2784 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 1.0454 -0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 1.5108 0.4538 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4957 2.1290 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5257 2.6165 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 3.1777 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 2.2955 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 2.0106 2.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 3.2490 1.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 4.5478 0.9957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8321 5.3887 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 6.6915 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 7.0202 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 7.6326 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 5.3071 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 6.5118 1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 4.9299 1.9496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 4.4537 1.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2338 4.1076 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 5.2954 -1.0472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3977 6.3852 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 4.7873 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 3.4842 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 3.0924 3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 2.9317 1.8434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.9960 0.8872 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8843 2.2586 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9082 2.2512 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 3.4420 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 4.7748 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 0.5924 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.5075 2.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.5003 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 -1.5327 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 -1.3317 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0646 -0.6134 -4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1549 1.2976 -3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 0.4408 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7050 1.8844 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -0.0853 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1180 1.4339 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5728 1.5131 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 0.4541 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 0.1982 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 -1.8643 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6170 -1.7152 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1515 -1.7055 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 -3.2268 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 -2.5112 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -0.8751 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -3.5456 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 -1.9925 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -3.0283 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -2.8517 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -0.3957 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -0.5009 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -0.4731 0.2001 H 0 0 0 0 0 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0.00 H+0 HETATM 99 H UNK 0 0.502 -2.795 3.720 0.00 0.00 H+0 HETATM 100 H UNK 0 2.411 -4.521 2.011 0.00 0.00 H+0 HETATM 101 H UNK 0 2.532 -4.084 3.703 0.00 0.00 H+0 HETATM 102 H UNK 0 2.185 -7.081 2.371 0.00 0.00 H+0 HETATM 103 H UNK 0 1.583 -7.427 4.010 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.219 -5.447 2.214 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.730 -5.562 0.653 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.379 -4.669 -1.552 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.911 -3.808 -1.032 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.045 -6.054 -0.122 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.080 -7.105 -2.537 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.241 -5.490 -2.374 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.984 -5.650 -2.975 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.265 -7.962 -1.303 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.860 -7.449 0.291 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.705 -6.921 -1.270 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.628 -1.549 1.230 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.706 -2.112 -1.581 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.466 -0.808 -2.504 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.415 -0.820 -0.943 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.635 -3.254 -1.055 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.123 -3.564 -3.886 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.545 -3.216 -3.040 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.556 -4.574 -2.479 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.141 -3.096 -3.097 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.239 -1.698 -1.905 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.310 -1.488 -3.465 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.958 1.803 -1.169 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.707 0.521 0.879 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.071 1.330 -0.765 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.341 1.880 0.993 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.051 3.480 0.302 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.107 3.026 1.728 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.772 4.099 -0.994 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.444 2.775 -2.227 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.127 3.444 -1.196 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.920 3.030 2.324 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.331 4.306 -0.029 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.742 4.811 1.043 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.831 5.629 2.300 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.510 7.465 1.457 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.936 5.019 3.012 0.00 0.00 H+0 HETATM 141 H UNK 0 0.605 5.415 1.163 0.00 0.00 H+0 HETATM 142 H UNK 0 0.814 3.908 -0.600 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.809 3.210 -0.418 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.649 5.698 -0.801 0.00 0.00 H+0 HETATM 145 H UNK 0 0.262 7.000 -0.051 0.00 0.00 H+0 HETATM 146 H UNK 0 0.339 7.040 -1.850 0.00 0.00 H+0 HETATM 147 H UNK 0 1.413 5.946 -0.969 0.00 0.00 H+0 HETATM 148 H UNK 0 0.405 4.892 -2.848 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.355 5.403 -3.079 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.898 3.723 -2.515 0.00 0.00 H+0 HETATM 151 H UNK 0 2.745 3.224 2.570 0.00 0.00 H+0 HETATM 152 H UNK 0 1.820 1.942 0.024 0.00 0.00 H+0 HETATM 153 H UNK 0 4.184 1.360 -0.223 0.00 0.00 H+0 HETATM 154 H UNK 0 4.943 1.271 2.051 0.00 0.00 H+0 HETATM 155 H UNK 0 5.910 2.331 1.016 0.00 0.00 H+0 HETATM 156 H UNK 0 4.744 3.078 2.226 0.00 0.00 H+0 HETATM 157 H UNK 0 3.616 3.332 -1.470 0.00 0.00 H+0 HETATM 158 H UNK 0 5.206 3.502 -0.743 0.00 0.00 H+0 HETATM 159 H UNK 0 3.854 5.602 -0.603 0.00 0.00 H+0 HETATM 160 H UNK 0 2.806 4.803 0.602 0.00 0.00 H+0 HETATM 161 H UNK 0 4.520 5.071 0.940 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 75 76 CONECT 3 2 4 5 77 CONECT 4 3 78 79 80 CONECT 5 3 6 81 82 CONECT 6 5 7 83 84 CONECT 7 6 8 85 86 CONECT 8 7 9 87 88 CONECT 9 8 10 89 90 CONECT 10 9 11 91 92 CONECT 11 10 12 71 93 CONECT 12 11 13 94 95 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 96 CONECT 16 15 17 22 97 CONECT 17 16 18 98 99 CONECT 18 17 19 100 101 CONECT 19 18 20 21 CONECT 20 19 102 103 CONECT 21 19 CONECT 22 16 23 24 CONECT 23 22 CONECT 24 22 25 104 CONECT 25 24 26 30 105 CONECT 26 25 27 106 107 CONECT 27 26 28 29 108 CONECT 28 27 109 110 111 CONECT 29 27 112 113 114 CONECT 30 25 31 32 CONECT 31 30 CONECT 32 30 33 115 CONECT 33 32 34 38 116 CONECT 34 33 35 117 118 CONECT 35 34 36 37 119 CONECT 36 35 120 121 122 CONECT 37 35 123 124 125 CONECT 38 33 39 40 CONECT 39 38 CONECT 40 38 41 126 CONECT 41 40 42 45 127 CONECT 42 41 43 44 128 CONECT 43 42 129 130 131 CONECT 44 42 132 133 134 CONECT 45 41 46 47 CONECT 46 45 CONECT 47 45 48 135 CONECT 48 47 49 53 136 CONECT 49 48 50 137 138 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 139 CONECT 53 48 54 55 CONECT 54 53 CONECT 55 53 56 140 CONECT 56 55 57 61 141 CONECT 57 56 58 142 143 CONECT 58 57 59 60 144 CONECT 59 58 145 146 147 CONECT 60 58 148 149 150 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 151 CONECT 64 63 65 69 152 CONECT 65 64 66 67 153 CONECT 66 65 154 155 156 CONECT 67 65 68 157 158 CONECT 68 67 159 160 161 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 11 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 2 CONECT 77 3 CONECT 78 4 CONECT 79 4 CONECT 80 4 CONECT 81 5 CONECT 82 5 CONECT 83 6 CONECT 84 6 CONECT 85 7 CONECT 86 7 CONECT 87 8 CONECT 88 8 CONECT 89 9 CONECT 90 9 CONECT 91 10 CONECT 92 10 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 15 CONECT 97 16 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 20 CONECT 103 20 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 28 CONECT 111 28 CONECT 112 29 CONECT 113 29 CONECT 114 29 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 36 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 37 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 43 CONECT 130 43 CONECT 131 43 CONECT 132 44 CONECT 133 44 CONECT 134 44 CONECT 135 47 CONECT 136 48 CONECT 137 49 CONECT 138 49 CONECT 139 52 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 59 CONECT 147 59 CONECT 148 60 CONECT 149 60 CONECT 150 60 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 66 CONECT 156 66 CONECT 157 67 CONECT 158 67 CONECT 159 68 CONECT 160 68 CONECT 161 68 MASTER 0 0 0 0 0 0 0 0 161 0 322 0 END SMILES for NP0001708 (Lichenysin-G2a)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001708 (Lichenysin-G2a)InChI=1S/C51H90N8O12/c1-13-32(11)19-17-15-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-28(3)4)46(65)55-37(24-29(5)6)48(67)58-43(31(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-30(7)8)49(68)59-44(33(12)14-2)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63)/t32-,33+,34-,35+,36+,37-,38+,39-,43+,44-/m0/s1 3D Structure for NP0001708 (Lichenysin-G2a) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C51H90N8O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1007.3250 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1006.66782 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6R,9S,12R,15S,18R,21R,25S)-3-[(2R)-butan-2-yl]-21-(2-carbamoylethyl)-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6R,9S,12R,15S,18R,21R,25S)-3-[(2R)-butan-2-yl]-21-(2-carbamoylethyl)-12-isopropyl-25-[(7S)-7-methylnonyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)CCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C51H90N8O12/c1-13-32(11)19-17-15-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-28(3)4)46(65)55-37(24-29(5)6)48(67)58-43(31(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-30(7)8)49(68)59-44(33(12)14-2)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NEXHYHQPSGRWAI-UHFFFAOYSA-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 | NPA005515 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444024 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 85255020 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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