Showing NP-Card for Curvopeptin-2 (NP0011020)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:48:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011020 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Curvopeptin-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Curvopeptin-2 is found in Thermomonospora curvata. It was first documented in 2012 (PMID: 22907786). Based on a literature review very few articles have been published on Curvopeptin-2. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011020 (Curvopeptin-2)Mrv1652307012121353D 323326 0 0 0 0 999 V2000 -4.4043 -2.9196 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -2.5501 3.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 -1.4091 2.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -1.2621 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -0.0905 2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -2.3102 1.6617 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4846 -2.4369 0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -2.8991 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -3.2449 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -3.0380 -2.1172 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8462 -3.9440 -2.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9636 -4.0137 -4.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0529 -4.9758 -4.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -2.6566 -4.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -3.5940 -2.7488 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -4.7973 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -5.4485 -1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -5.3949 -2.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0346 -6.0058 -1.6766 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9524 -6.6065 -3.6643 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0810 -6.4199 -4.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -6.7264 -4.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 -5.9498 -6.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -1.9005 2.0676 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8397 -3.1291 3.0439 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -4.7975 2.5368 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8937 -5.6710 3.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3947 -6.6348 2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -7.6908 2.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -6.3127 1.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 -6.7679 0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1155 -8.1484 0.6824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1421 -9.1890 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -9.8412 2.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 -9.5169 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -5.9099 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -4.9525 0.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -5.8722 -0.9153 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -4.8377 -0.7907 C 0 0 2 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 1.4041 2.0873 -4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 3.1271 -7.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -7.4139 4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -4.2728 5.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -5.6122 7.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -4.1632 8.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -6.8578 7.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -5.7661 9.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 -4.9232 8.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -4.2355 9.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -5.2318 10.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 -6.7028 10.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 -6.7800 9.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -3.7460 5.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 -0.3001 7.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -2.1264 9.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.3788 9.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 -2.0522 9.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -0.6622 11.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -2.2904 11.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -0.8125 11.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 0.0267 8.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 0.2651 10.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 0.8912 9.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -1.8874 5.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 0.6083 7.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 2.0764 7.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 2.7026 6.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 3.0938 9.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 5.2930 8.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 5.0251 7.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 4.2648 8.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 3.6919 8.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 3.7941 6.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 5.1225 7.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 1.7501 5.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 0.6991 9.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 2.0099 8.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 -0.6385 9.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 -0.9601 5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -3.4125 6.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -1.9771 5.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -1.8211 7.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -3.1780 5.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 6 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 28 29 2 0 0 0 0 28 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 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 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 39 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 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 48 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 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 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 69 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 65 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 87 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 95 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 102103 2 3 0 0 0 102104 1 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 107115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 118120 1 0 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 27123 1 0 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 124126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 128130 1 0 0 0 0 126131 1 0 0 0 0 131132 1 0 0 0 0 132133 2 0 0 0 0 132134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 136138 1 0 0 0 0 134139 1 0 0 0 0 139140 1 0 0 0 0 140141 2 0 0 0 0 140142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 144146 1 0 0 0 0 142147 1 0 0 0 0 147148 1 0 0 0 0 148149 2 0 0 0 0 148150 1 0 0 0 0 150151 2 3 0 0 0 150152 1 0 0 0 0 152153 1 0 0 0 0 153154 2 0 0 0 0 153155 1 0 0 0 0 155156 1 0 0 0 0 155157 1 0 0 0 0 157158 1 0 0 0 0 158159 2 0 0 0 0 158 2 1 0 0 0 0 55 50 1 0 0 0 0 121 61 1 0 0 0 0 114109 1 0 0 0 0 1160 1 0 0 0 0 1161 1 0 0 0 0 3162 1 0 0 0 0 6163 1 1 0 0 0 7164 1 0 0 0 0 10165 1 6 0 0 0 11166 1 0 0 0 0 11167 1 0 0 0 0 12168 1 6 0 0 0 13169 1 0 0 0 0 13170 1 0 0 0 0 13171 1 0 0 0 0 14172 1 0 0 0 0 14173 1 0 0 0 0 14174 1 0 0 0 0 15175 1 0 0 0 0 18176 1 6 0 0 0 19177 1 0 0 0 0 19178 1 0 0 0 0 20179 1 0 0 0 0 20180 1 0 0 0 0 23181 1 0 0 0 0 24182 1 0 0 0 0 24183 1 0 0 0 0 26184 1 0 0 0 0 26185 1 0 0 0 0 27186 1 1 0 0 0 30187 1 0 0 0 0 31188 1 6 0 0 0 32189 1 0 0 0 0 32190 1 0 0 0 0 35191 1 0 0 0 0 38192 1 0 0 0 0 39193 1 1 0 0 0 40194 1 0 0 0 0 40195 1 0 0 0 0 41196 1 0 0 0 0 41197 1 0 0 0 0 42198 1 0 0 0 0 42199 1 0 0 0 0 43200 1 0 0 0 0 43201 1 0 0 0 0 44202 1 0 0 0 0 44203 1 0 0 0 0 47204 1 0 0 0 0 48205 1 6 0 0 0 49206 1 0 0 0 0 49207 1 0 0 0 0 51208 1 0 0 0 0 52209 1 0 0 0 0 53210 1 0 0 0 0 54211 1 0 0 0 0 55212 1 0 0 0 0 60213 1 0 0 0 0 61214 1 6 0 0 0 62215 1 0 0 0 0 62216 1 0 0 0 0 64217 1 0 0 0 0 64218 1 0 0 0 0 65219 1 6 0 0 0 68220 1 0 0 0 0 68221 1 0 0 0 0 69222 1 1 0 0 0 70223 1 0 0 0 0 70224 1 0 0 0 0 71225 1 6 0 0 0 72226 1 0 0 0 0 72227 1 0 0 0 0 72228 1 0 0 0 0 73229 1 0 0 0 0 73230 1 0 0 0 0 73231 1 0 0 0 0 76232 1 0 0 0 0 77233 1 0 0 0 0 78234 1 0 0 0 0 78235 1 0 0 0 0 79236 1 6 0 0 0 80237 1 0 0 0 0 80238 1 0 0 0 0 81239 1 6 0 0 0 82240 1 0 0 0 0 82241 1 0 0 0 0 82242 1 0 0 0 0 83243 1 0 0 0 0 83244 1 0 0 0 0 83245 1 0 0 0 0 84246 1 0 0 0 0 87247 1 6 0 0 0 88248 1 0 0 0 0 88249 1 0 0 0 0 89250 1 1 0 0 0 90251 1 0 0 0 0 90252 1 0 0 0 0 90253 1 0 0 0 0 91254 1 0 0 0 0 91255 1 0 0 0 0 91256 1 0 0 0 0 92257 1 0 0 0 0 95258 1 6 0 0 0 96259 1 1 0 0 0 97260 1 0 0 0 0 97261 1 0 0 0 0 97262 1 0 0 0 0 98263 1 0 0 0 0 99264 1 0 0 0 0 103265 1 0 0 0 0 103266 1 0 0 0 0 104267 1 0 0 0 0 107268 1 1 0 0 0 108269 1 0 0 0 0 108270 1 0 0 0 0 110271 1 0 0 0 0 111272 1 0 0 0 0 112273 1 0 0 0 0 113274 1 0 0 0 0 114275 1 0 0 0 0 115276 1 0 0 0 0 118277 1 6 0 0 0 119278 1 0 0 0 0 119279 1 0 0 0 0 119280 1 0 0 0 0 120281 1 0 0 0 0 123282 1 0 0 0 0 126283 1 6 0 0 0 127284 1 0 0 0 0 127285 1 0 0 0 0 128286 1 6 0 0 0 129287 1 0 0 0 0 129288 1 0 0 0 0 129289 1 0 0 0 0 130290 1 0 0 0 0 130291 1 0 0 0 0 130292 1 0 0 0 0 131293 1 0 0 0 0 134294 1 1 0 0 0 135295 1 0 0 0 0 135296 1 0 0 0 0 136297 1 6 0 0 0 137298 1 0 0 0 0 137299 1 0 0 0 0 137300 1 0 0 0 0 138301 1 0 0 0 0 138302 1 0 0 0 0 138303 1 0 0 0 0 139304 1 0 0 0 0 142305 1 1 0 0 0 143306 1 0 0 0 0 143307 1 0 0 0 0 144308 1 1 0 0 0 145309 1 0 0 0 0 145310 1 0 0 0 0 145311 1 0 0 0 0 146312 1 0 0 0 0 146313 1 0 0 0 0 146314 1 0 0 0 0 147315 1 0 0 0 0 151316 1 0 0 0 0 151317 1 0 0 0 0 152318 1 0 0 0 0 155319 1 6 0 0 0 156320 1 0 0 0 0 156321 1 0 0 0 0 156322 1 0 0 0 0 157323 1 0 0 0 0 M END > <DATABASE_ID> NP0011020 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC1([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C107H164N22O28S2/c1-52(2)35-67(107(156)157)44-83(131)79-48-158-50-81(103(152)115-62(18)91(140)120-77(43-66-31-25-22-26-32-66)95(144)113-63(19)92(141)129-86(64(20)130)105(154)125-72(37-54(5)6)96(145)116-68(47-110-79)36-53(3)4)128-106(155)87(136)71(42-65-29-23-21-24-30-65)118-94(143)70(33-27-28-34-108)117-101(150)78(46-85(134)135)124-104(153)82-51-159-49-80(126-99(148)74(39-56(9)10)121-93(142)69(109)45-84(132)133)102(151)114-60(16)89(138)111-59(15)88(137)112-61(17)90(139)119-73(38-55(7)8)97(146)122-75(40-57(11)12)98(147)123-76(41-58(13)14)100(149)127-82/h21-26,29-32,52-59,62,64,67-82,86,110,130H,16-17,19,27-28,33-51,108-109H2,1-15,18,20H3,(H,111,138)(H,112,137)(H,113,144)(H,114,151)(H,115,152)(H,116,145)(H,117,150)(H,118,143)(H,119,139)(H,120,140)(H,121,142)(H,122,146)(H,123,147)(H,124,153)(H,125,154)(H,126,148)(H,127,149)(H,128,155)(H,129,141)(H,132,133)(H,134,135)(H,156,157)/t59-,62-,64-,67+,68-,69-,70+,71-,72+,73+,74-,75-,76+,77+,78-,79-,80-,81-,82-,86+/m0/s1 > <INCHI_KEY> SBROJWBCVJGPCH-UHFFFAOYSA-N > <FORMULA> C107H164N22O28S2 > <MOLECULAR_WEIGHT> 2270.74 > <EXACT_MASS> 2269.152685077 > <JCHEM_ACCEPTOR_COUNT> 31 > <JCHEM_ATOM_COUNT> 323 > <JCHEM_AVERAGE_POLARIZABILITY> 234.90735895381715 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 26 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-{2-[(3R,6S,9R,12R,18R,21S,24R)-24-[(3S)-3-[(2R)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18S,24R)-24-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid > <JCHEM_LOGP> -7.560130665197733 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.7330336686424075 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2181786867313273 > <JCHEM_PKA_STRONGEST_BASIC> 9.998860618432726 > <JCHEM_POLAR_SURFACE_AREA> 783.24 > <JCHEM_REFRACTIVITY> 584.0145 > <JCHEM_ROTATABLE_BOND_COUNT> 44 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-{2-[(3R,6S,9R,12R,18R,21S,24R)-24-[(3S)-3-[(2R)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18S,24R)-24-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011020 (Curvopeptin-2)RDKit 3D 323326 0 0 0 0 0 0 0 0999 V2000 -4.4043 -2.9196 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -2.5501 3.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 -1.4091 2.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -1.2621 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -0.0905 2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -2.3102 1.6617 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4846 -2.4369 0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -2.8991 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -3.2449 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -3.0380 -2.1172 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8462 -3.9440 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -4.0137 -4.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0529 -4.9758 -4.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -2.6566 -4.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -3.5940 -2.7488 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -4.7973 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -5.4485 -1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -5.3949 -2.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0346 -6.0058 -1.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -6.6065 -3.6643 C 0 0 0 0 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146312 1 0 146313 1 0 146314 1 0 147315 1 0 151316 1 0 151317 1 0 152318 1 0 155319 1 6 156320 1 0 156321 1 0 156322 1 0 157323 1 0 M END PDB for NP0011020 (Curvopeptin-2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.404 -2.920 2.748 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.228 -2.550 3.251 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.609 -1.409 2.675 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.305 -1.262 2.188 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.796 -0.091 2.176 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.403 -2.310 1.662 0.00 0.00 C+0 HETATM 7 N UNK 0 -0.485 -2.437 0.244 0.00 0.00 N+0 HETATM 8 C UNK 0 0.464 -2.899 -0.635 0.00 0.00 C+0 HETATM 9 O UNK 0 1.600 -3.245 -0.244 0.00 0.00 O+0 HETATM 10 C UNK 0 0.256 -3.038 -2.117 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.846 -3.944 -2.519 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.964 -4.014 -4.036 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.053 -4.976 -4.435 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.409 -2.657 -4.618 0.00 0.00 C+0 HETATM 15 N UNK 0 1.462 -3.594 -2.749 0.00 0.00 N+0 HETATM 16 C UNK 0 2.030 -4.797 -2.256 0.00 0.00 C+0 HETATM 17 O UNK 0 1.528 -5.449 -1.284 0.00 0.00 O+0 HETATM 18 C UNK 0 3.268 -5.395 -2.821 0.00 0.00 C+0 HETATM 19 N UNK 0 4.035 -6.006 -1.677 0.00 0.00 N+0 HETATM 20 C UNK 0 2.952 -6.606 -3.664 0.00 0.00 C+0 HETATM 21 C UNK 0 2.081 -6.420 -4.805 0.00 0.00 C+0 HETATM 22 O UNK 0 0.842 -6.726 -4.644 0.00 0.00 O+0 HETATM 23 O UNK 0 2.470 -5.950 -6.032 0.00 0.00 O+0 HETATM 24 C UNK 0 1.020 -1.901 2.068 0.00 0.00 C+0 HETATM 25 S UNK 0 1.840 -3.129 3.044 0.00 0.00 S+0 HETATM 26 C UNK 0 1.890 -4.798 2.537 0.00 0.00 C+0 HETATM 27 C UNK 0 0.894 -5.671 3.293 0.00 0.00 C+0 HETATM 28 C UNK 0 0.395 -6.635 2.206 0.00 0.00 C+0 HETATM 29 O UNK 0 1.049 -7.691 2.117 0.00 0.00 O+0 HETATM 30 N UNK 0 -0.677 -6.313 1.424 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.461 -6.768 0.336 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.115 -8.148 0.682 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.142 -9.189 0.940 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.177 -9.841 2.034 0.00 0.00 O+0 HETATM 35 O UNK 0 -0.153 -9.517 0.033 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.607 -5.910 0.057 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.736 -4.952 0.954 0.00 0.00 O+0 HETATM 38 N UNK 0 -3.583 -5.872 -0.915 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.641 -4.838 -0.791 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.895 -5.583 -0.437 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.174 -4.861 -0.278 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.779 -4.272 -1.515 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.097 -3.579 -1.170 0.00 0.00 C+0 HETATM 44 N UNK 0 -10.017 -4.510 -0.581 0.00 0.00 N+0 HETATM 45 C UNK 0 -4.779 -3.881 -1.853 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.821 -4.159 -3.082 0.00 0.00 O+0 HETATM 47 N UNK 0 -4.879 -2.459 -1.567 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.037 -1.405 -2.504 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.235 -0.531 -2.156 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.102 0.081 -0.833 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.517 -0.597 0.283 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.387 -0.038 1.560 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.837 1.202 1.706 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.417 1.902 0.610 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.556 1.324 -0.654 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.799 -0.614 -2.736 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.771 -1.038 -2.162 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.711 0.553 -3.538 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.706 1.076 -4.102 0.00 0.00 O+0 HETATM 60 N UNK 0 -2.430 1.211 -3.743 0.00 0.00 N+0 HETATM 61 C UNK 0 -2.316 2.418 -4.538 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.483 3.437 -3.848 0.00 0.00 C+0 HETATM 63 S UNK 0 -1.188 4.851 -4.898 0.00 0.00 S+0 HETATM 64 C UNK 0 -1.581 6.423 -4.136 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.568 6.887 -3.110 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.959 8.206 -2.547 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.646 8.236 -1.528 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.534 9.447 -3.175 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.002 10.695 -2.456 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.528 10.804 -1.050 0.00 0.00 C+0 HETATM 71 C UNK 0 0.946 10.806 -0.844 0.00 0.00 C+0 HETATM 72 C UNK 0 1.162 10.906 0.677 0.00 0.00 C+0 HETATM 73 C UNK 0 1.662 12.011 -1.411 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.644 11.854 -3.300 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.018 11.752 -4.393 0.00 0.00 O+0 HETATM 76 O UNK 0 -0.979 13.158 -2.944 0.00 0.00 O+0 HETATM 77 N UNK 0 -0.563 5.972 -1.962 0.00 0.00 N+0 HETATM 78 C UNK 0 0.244 6.527 -0.883 0.00 0.00 C+0 HETATM 79 C UNK 0 1.157 5.471 -0.378 0.00 0.00 C+0 HETATM 80 C UNK 0 1.026 5.198 1.079 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.272 4.720 1.583 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.062 4.464 3.125 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.418 5.731 1.542 0.00 0.00 C+0 HETATM 84 N UNK 0 2.556 5.824 -0.701 0.00 0.00 N+0 HETATM 85 C UNK 0 3.533 4.957 -1.175 0.00 0.00 C+0 HETATM 86 O UNK 0 4.636 4.888 -0.559 0.00 0.00 O+0 HETATM 87 C UNK 0 3.414 4.060 -2.384 0.00 0.00 C+0 HETATM 88 C UNK 0 4.570 4.483 -3.275 0.00 0.00 C+0 HETATM 89 C UNK 0 4.466 5.947 -3.658 0.00 0.00 C+0 HETATM 90 C UNK 0 5.671 6.265 -4.537 0.00 0.00 C+0 HETATM 91 C UNK 0 3.260 6.218 -4.519 0.00 0.00 C+0 HETATM 92 N UNK 0 3.508 2.689 -1.935 0.00 0.00 N+0 HETATM 93 C UNK 0 4.383 1.686 -2.282 0.00 0.00 C+0 HETATM 94 O UNK 0 5.149 1.188 -1.375 0.00 0.00 O+0 HETATM 95 C UNK 0 4.589 1.046 -3.621 0.00 0.00 C+0 HETATM 96 C UNK 0 6.084 1.019 -3.810 0.00 0.00 C+0 HETATM 97 C UNK 0 6.567 0.614 -5.149 0.00 0.00 C+0 HETATM 98 O UNK 0 6.722 0.409 -2.740 0.00 0.00 O+0 HETATM 99 N UNK 0 3.979 -0.265 -3.494 0.00 0.00 N+0 HETATM 100 C UNK 0 4.548 -1.533 -3.531 0.00 0.00 C+0 HETATM 101 O UNK 0 4.492 -2.184 -2.401 0.00 0.00 O+0 HETATM 102 C UNK 0 5.191 -2.232 -4.634 0.00 0.00 C+0 HETATM 103 C UNK 0 6.395 -2.773 -4.370 0.00 0.00 C+0 HETATM 104 N UNK 0 4.622 -2.394 -5.930 0.00 0.00 N+0 HETATM 105 C UNK 0 3.382 -2.040 -6.432 0.00 0.00 C+0 HETATM 106 O UNK 0 2.484 -2.917 -6.729 0.00 0.00 O+0 HETATM 107 C UNK 0 2.826 -0.666 -6.728 0.00 0.00 C+0 HETATM 108 C UNK 0 2.900 -0.408 -8.219 0.00 0.00 C+0 HETATM 109 C UNK 0 2.139 -1.363 -9.048 0.00 0.00 C+0 HETATM 110 C UNK 0 2.699 -2.564 -9.451 0.00 0.00 C+0 HETATM 111 C UNK 0 1.932 -3.396 -10.241 0.00 0.00 C+0 HETATM 112 C UNK 0 0.646 -3.088 -10.641 0.00 0.00 C+0 HETATM 113 C UNK 0 0.108 -1.908 -10.240 0.00 0.00 C+0 HETATM 114 C UNK 0 0.858 -1.046 -9.443 0.00 0.00 C+0 HETATM 115 N UNK 0 1.530 -0.561 -6.134 0.00 0.00 N+0 HETATM 116 C UNK 0 0.467 0.277 -6.449 0.00 0.00 C+0 HETATM 117 O UNK 0 -0.704 -0.231 -6.640 0.00 0.00 O+0 HETATM 118 C UNK 0 0.488 1.755 -6.604 0.00 0.00 C+0 HETATM 119 C UNK 0 1.442 2.448 -5.668 0.00 0.00 C+0 HETATM 120 N UNK 0 -0.815 2.363 -6.670 0.00 0.00 N+0 HETATM 121 C UNK 0 -1.978 2.160 -5.963 0.00 0.00 C+0 HETATM 122 O UNK 0 -2.987 1.663 -6.612 0.00 0.00 O+0 HETATM 123 N UNK 0 1.655 -6.368 4.289 0.00 0.00 N+0 HETATM 124 C UNK 0 2.218 -5.813 5.427 0.00 0.00 C+0 HETATM 125 O UNK 0 3.261 -6.358 5.932 0.00 0.00 O+0 HETATM 126 C UNK 0 1.745 -4.593 6.187 0.00 0.00 C+0 HETATM 127 C UNK 0 1.111 -5.057 7.451 0.00 0.00 C+0 HETATM 128 C UNK 0 1.953 -5.860 8.373 0.00 0.00 C+0 HETATM 129 C UNK 0 3.171 -5.157 8.885 0.00 0.00 C+0 HETATM 130 C UNK 0 1.083 -6.173 9.605 0.00 0.00 C+0 HETATM 131 N UNK 0 2.728 -3.575 6.247 0.00 0.00 N+0 HETATM 132 C UNK 0 2.956 -2.423 6.973 0.00 0.00 C+0 HETATM 133 O UNK 0 4.155 -2.331 7.478 0.00 0.00 O+0 HETATM 134 C UNK 0 2.125 -1.246 7.300 0.00 0.00 C+0 HETATM 135 C UNK 0 1.762 -1.289 8.759 0.00 0.00 C+0 HETATM 136 C UNK 0 2.962 -1.246 9.680 0.00 0.00 C+0 HETATM 137 C UNK 0 2.422 -1.295 11.136 0.00 0.00 C+0 HETATM 138 C UNK 0 3.706 0.059 9.571 0.00 0.00 C+0 HETATM 139 N UNK 0 1.033 -1.008 6.414 0.00 0.00 N+0 HETATM 140 C UNK 0 0.335 0.152 6.091 0.00 0.00 C+0 HETATM 141 O UNK 0 0.286 0.586 4.880 0.00 0.00 O+0 HETATM 142 C UNK 0 -0.438 1.058 7.028 0.00 0.00 C+0 HETATM 143 C UNK 0 0.400 2.296 7.139 0.00 0.00 C+0 HETATM 144 C UNK 0 -0.121 3.378 8.018 0.00 0.00 C+0 HETATM 145 C UNK 0 0.882 4.560 8.017 0.00 0.00 C+0 HETATM 146 C UNK 0 -1.422 4.004 7.567 0.00 0.00 C+0 HETATM 147 N UNK 0 -1.695 1.403 6.344 0.00 0.00 N+0 HETATM 148 C UNK 0 -2.978 1.294 6.872 0.00 0.00 C+0 HETATM 149 O UNK 0 -3.937 1.813 6.232 0.00 0.00 O+0 HETATM 150 C UNK 0 -3.347 0.624 8.124 0.00 0.00 C+0 HETATM 151 C UNK 0 -4.310 1.121 8.877 0.00 0.00 C+0 HETATM 152 N UNK 0 -2.711 -0.563 8.572 0.00 0.00 N+0 HETATM 153 C UNK 0 -2.354 -1.657 7.731 0.00 0.00 C+0 HETATM 154 O UNK 0 -1.450 -2.426 8.143 0.00 0.00 O+0 HETATM 155 C UNK 0 -2.991 -1.909 6.418 0.00 0.00 C+0 HETATM 156 C UNK 0 -4.440 -2.342 6.641 0.00 0.00 C+0 HETATM 157 N UNK 0 -2.248 -2.835 5.612 0.00 0.00 N+0 HETATM 158 C UNK 0 -2.684 -3.331 4.348 0.00 0.00 C+0 HETATM 159 O UNK 0 -2.587 -4.587 4.156 0.00 0.00 O+0 HETATM 160 H UNK 0 -4.958 -3.786 3.123 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.879 -2.390 1.960 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.233 -0.546 2.612 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.555 -3.328 2.094 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.415 -2.131 -0.177 0.00 0.00 H+0 HETATM 165 H UNK 0 0.128 -2.027 -2.560 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.802 -3.564 -2.148 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.602 -4.957 -2.164 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.026 -4.222 -4.542 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.492 -5.479 -3.563 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.860 -4.457 -4.977 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.664 -5.730 -5.183 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.502 -2.524 -4.485 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.787 -1.846 -4.284 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.265 -2.759 -5.727 0.00 0.00 H+0 HETATM 175 H UNK 0 1.927 -3.139 -3.556 0.00 0.00 H+0 HETATM 176 H UNK 0 3.897 -4.713 -3.374 0.00 0.00 H+0 HETATM 177 H UNK 0 3.498 -6.858 -1.410 0.00 0.00 H+0 HETATM 178 H UNK 0 4.953 -6.271 -2.081 0.00 0.00 H+0 HETATM 179 H UNK 0 3.912 -7.051 -4.075 0.00 0.00 H+0 HETATM 180 H UNK 0 2.566 -7.453 -3.010 0.00 0.00 H+0 HETATM 181 H UNK 0 2.893 -6.527 -6.731 0.00 0.00 H+0 HETATM 182 H UNK 0 0.958 -0.978 2.733 0.00 0.00 H+0 HETATM 183 H UNK 0 1.614 -1.581 1.215 0.00 0.00 H+0 HETATM 184 H UNK 0 1.819 -4.989 1.449 0.00 0.00 H+0 HETATM 185 H UNK 0 2.924 -5.217 2.788 0.00 0.00 H+0 HETATM 186 H UNK 0 0.051 -5.173 3.709 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.121 -5.325 1.769 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.905 -7.012 -0.589 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.837 -7.977 1.512 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.720 -8.417 -0.221 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.427 -9.906 -0.889 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.649 -6.491 -1.708 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.414 -4.230 0.146 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.691 -6.247 0.471 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.101 -6.385 -1.238 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.011 -3.983 0.426 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.907 -5.563 0.199 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.199 -3.590 -2.094 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.073 -5.168 -2.158 0.00 0.00 H+0 HETATM 200 H UNK 0 -8.960 -2.707 -0.542 0.00 0.00 H+0 HETATM 201 H UNK 0 -9.574 -3.248 -2.133 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.006 -4.235 -0.683 0.00 0.00 H+0 HETATM 203 H UNK 0 -9.830 -4.746 0.392 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.812 -2.211 -0.542 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.255 -1.879 -3.486 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.106 -1.242 -2.116 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.402 0.175 -2.958 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.963 -1.574 0.215 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.707 -0.572 2.443 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.756 1.596 2.732 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.990 2.881 0.739 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.228 1.889 -1.489 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.590 0.812 -3.312 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.393 2.831 -4.516 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.560 3.033 -3.363 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.094 3.810 -2.961 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.596 6.364 -3.707 0.00 0.00 H+0 HETATM 218 H UNK 0 -1.584 7.205 -4.950 0.00 0.00 H+0 HETATM 219 H UNK 0 0.427 6.971 -3.537 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.952 9.505 -4.203 0.00 0.00 H+0 HETATM 221 H UNK 0 0.575 9.525 -3.309 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.120 10.682 -2.432 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.889 11.830 -0.685 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.006 10.092 -0.355 0.00 0.00 H+0 HETATM 225 H UNK 0 1.395 9.860 -1.184 0.00 0.00 H+0 HETATM 226 H UNK 0 1.418 11.912 1.004 0.00 0.00 H+0 HETATM 227 H UNK 0 0.293 10.533 1.235 0.00 0.00 H+0 HETATM 228 H UNK 0 2.044 10.265 0.968 0.00 0.00 H+0 HETATM 229 H UNK 0 1.116 12.921 -1.195 0.00 0.00 H+0 HETATM 230 H UNK 0 2.656 12.126 -0.868 0.00 0.00 H+0 HETATM 231 H UNK 0 1.954 11.878 -2.480 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.272 13.898 -3.071 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.487 5.714 -1.643 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.276 7.055 -0.113 0.00 0.00 H+0 HETATM 235 H UNK 0 0.843 7.347 -1.415 0.00 0.00 H+0 HETATM 236 H UNK 0 0.998 4.520 -0.963 0.00 0.00 H+0 HETATM 237 H UNK 0 1.423 6.062 1.690 0.00 0.00 H+0 HETATM 238 H UNK 0 1.823 4.396 1.306 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.606 3.757 1.205 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.970 3.942 3.429 0.00 0.00 H+0 HETATM 241 H UNK 0 0.871 3.921 3.271 0.00 0.00 H+0 HETATM 242 H UNK 0 -0.031 5.451 3.605 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.159 6.708 1.944 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.990 5.687 0.627 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.164 5.330 2.326 0.00 0.00 H+0 HETATM 246 H UNK 0 2.774 6.857 -0.530 0.00 0.00 H+0 HETATM 247 H UNK 0 2.431 4.153 -2.870 0.00 0.00 H+0 HETATM 248 H UNK 0 5.508 4.225 -2.780 0.00 0.00 H+0 HETATM 249 H UNK 0 4.478 3.922 -4.225 0.00 0.00 H+0 HETATM 250 H UNK 0 4.389 6.617 -2.785 0.00 0.00 H+0 HETATM 251 H UNK 0 5.600 7.271 -4.975 0.00 0.00 H+0 HETATM 252 H UNK 0 6.615 6.258 -3.943 0.00 0.00 H+0 HETATM 253 H UNK 0 5.768 5.502 -5.309 0.00 0.00 H+0 HETATM 254 H UNK 0 3.513 6.061 -5.594 0.00 0.00 H+0 HETATM 255 H UNK 0 2.370 5.654 -4.205 0.00 0.00 H+0 HETATM 256 H UNK 0 3.018 7.304 -4.403 0.00 0.00 H+0 HETATM 257 H UNK 0 2.749 2.454 -1.197 0.00 0.00 H+0 HETATM 258 H UNK 0 4.143 1.625 -4.438 0.00 0.00 H+0 HETATM 259 H UNK 0 6.383 2.116 -3.709 0.00 0.00 H+0 HETATM 260 H UNK 0 7.377 -0.155 -5.103 0.00 0.00 H+0 HETATM 261 H UNK 0 7.083 1.467 -5.699 0.00 0.00 H+0 HETATM 262 H UNK 0 5.779 0.305 -5.874 0.00 0.00 H+0 HETATM 263 H UNK 0 7.313 -0.307 -3.069 0.00 0.00 H+0 HETATM 264 H UNK 0 2.923 -0.198 -3.342 0.00 0.00 H+0 HETATM 265 H UNK 0 6.918 -3.306 -5.166 0.00 0.00 H+0 HETATM 266 H UNK 0 6.860 -2.705 -3.407 0.00 0.00 H+0 HETATM 267 H UNK 0 5.268 -2.892 -6.637 0.00 0.00 H+0 HETATM 268 H UNK 0 3.455 0.131 -6.282 0.00 0.00 H+0 HETATM 269 H UNK 0 3.994 -0.627 -8.470 0.00 0.00 H+0 HETATM 270 H UNK 0 2.779 0.640 -8.477 0.00 0.00 H+0 HETATM 271 H UNK 0 3.729 -2.851 -9.154 0.00 0.00 H+0 HETATM 272 H UNK 0 2.300 -4.348 -10.610 0.00 0.00 H+0 HETATM 273 H UNK 0 0.057 -3.759 -11.266 0.00 0.00 H+0 HETATM 274 H UNK 0 -0.903 -1.624 -10.535 0.00 0.00 H+0 HETATM 275 H UNK 0 0.347 -0.131 -9.194 0.00 0.00 H+0 HETATM 276 H UNK 0 1.337 -1.233 -5.305 0.00 0.00 H+0 HETATM 277 H UNK 0 1.012 1.873 -7.626 0.00 0.00 H+0 HETATM 278 H UNK 0 1.317 3.556 -5.694 0.00 0.00 H+0 HETATM 279 H UNK 0 2.511 2.310 -6.021 0.00 0.00 H+0 HETATM 280 H UNK 0 1.404 2.087 -4.648 0.00 0.00 H+0 HETATM 281 H UNK 0 -0.871 3.127 -7.438 0.00 0.00 H+0 HETATM 282 H UNK 0 1.797 -7.414 4.115 0.00 0.00 H+0 HETATM 283 H UNK 0 0.858 -4.273 5.533 0.00 0.00 H+0 HETATM 284 H UNK 0 0.149 -5.612 7.224 0.00 0.00 H+0 HETATM 285 H UNK 0 0.763 -4.163 8.003 0.00 0.00 H+0 HETATM 286 H UNK 0 2.212 -6.858 7.958 0.00 0.00 H+0 HETATM 287 H UNK 0 3.695 -5.766 9.682 0.00 0.00 H+0 HETATM 288 H UNK 0 3.937 -4.923 8.147 0.00 0.00 H+0 HETATM 289 H UNK 0 2.848 -4.236 9.457 0.00 0.00 H+0 HETATM 290 H UNK 0 0.809 -5.232 10.090 0.00 0.00 H+0 HETATM 291 H UNK 0 1.774 -6.703 10.293 0.00 0.00 H+0 HETATM 292 H UNK 0 0.211 -6.780 9.326 0.00 0.00 H+0 HETATM 293 H UNK 0 3.526 -3.746 5.500 0.00 0.00 H+0 HETATM 294 H UNK 0 2.805 -0.300 7.267 0.00 0.00 H+0 HETATM 295 H UNK 0 1.129 -2.126 9.059 0.00 0.00 H+0 HETATM 296 H UNK 0 1.167 -0.379 9.056 0.00 0.00 H+0 HETATM 297 H UNK 0 3.671 -2.052 9.595 0.00 0.00 H+0 HETATM 298 H UNK 0 3.081 -0.662 11.771 0.00 0.00 H+0 HETATM 299 H UNK 0 2.445 -2.290 11.556 0.00 0.00 H+0 HETATM 300 H UNK 0 1.420 -0.813 11.155 0.00 0.00 H+0 HETATM 301 H UNK 0 4.521 0.027 8.830 0.00 0.00 H+0 HETATM 302 H UNK 0 4.206 0.265 10.563 0.00 0.00 H+0 HETATM 303 H UNK 0 3.015 0.891 9.418 0.00 0.00 H+0 HETATM 304 H UNK 0 0.691 -1.887 5.899 0.00 0.00 H+0 HETATM 305 H UNK 0 -0.645 0.608 7.986 0.00 0.00 H+0 HETATM 306 H UNK 0 1.446 2.076 7.452 0.00 0.00 H+0 HETATM 307 H UNK 0 0.507 2.703 6.098 0.00 0.00 H+0 HETATM 308 H UNK 0 -0.204 3.094 9.072 0.00 0.00 H+0 HETATM 309 H UNK 0 0.389 5.293 8.727 0.00 0.00 H+0 HETATM 310 H UNK 0 0.777 5.025 7.022 0.00 0.00 H+0 HETATM 311 H UNK 0 1.876 4.265 8.313 0.00 0.00 H+0 HETATM 312 H UNK 0 -2.274 3.692 8.229 0.00 0.00 H+0 HETATM 313 H UNK 0 -1.623 3.794 6.501 0.00 0.00 H+0 HETATM 314 H UNK 0 -1.397 5.122 7.673 0.00 0.00 H+0 HETATM 315 H UNK 0 -1.525 1.750 5.361 0.00 0.00 H+0 HETATM 316 H UNK 0 -4.649 0.699 9.807 0.00 0.00 H+0 HETATM 317 H UNK 0 -4.826 2.010 8.557 0.00 0.00 H+0 HETATM 318 H UNK 0 -2.483 -0.639 9.588 0.00 0.00 H+0 HETATM 319 H UNK 0 -3.088 -0.960 5.810 0.00 0.00 H+0 HETATM 320 H UNK 0 -4.520 -3.413 6.831 0.00 0.00 H+0 HETATM 321 H UNK 0 -5.128 -1.977 5.857 0.00 0.00 H+0 HETATM 322 H UNK 0 -4.772 -1.821 7.590 0.00 0.00 H+0 HETATM 323 H UNK 0 -1.325 -3.178 5.956 0.00 0.00 H+0 CONECT 1 2 160 161 CONECT 2 1 3 158 CONECT 3 2 4 162 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 24 163 CONECT 7 6 8 164 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 165 CONECT 11 10 12 166 167 CONECT 12 11 13 14 168 CONECT 13 12 169 170 171 CONECT 14 12 172 173 174 CONECT 15 10 16 175 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 176 CONECT 19 18 177 178 CONECT 20 18 21 179 180 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 181 CONECT 24 6 25 182 183 CONECT 25 24 26 CONECT 26 25 27 184 185 CONECT 27 26 28 123 186 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 187 CONECT 31 30 32 36 188 CONECT 32 31 33 189 190 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 191 CONECT 36 31 37 38 CONECT 37 36 CONECT 38 36 39 192 CONECT 39 38 40 45 193 CONECT 40 39 41 194 195 CONECT 41 40 42 196 197 CONECT 42 41 43 198 199 CONECT 43 42 44 200 201 CONECT 44 43 202 203 CONECT 45 39 46 47 CONECT 46 45 CONECT 47 45 48 204 CONECT 48 47 49 56 205 CONECT 49 48 50 206 207 CONECT 50 49 51 55 CONECT 51 50 52 208 CONECT 52 51 53 209 CONECT 53 52 54 210 CONECT 54 53 55 211 CONECT 55 54 50 212 CONECT 56 48 57 58 CONECT 57 56 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 61 213 CONECT 61 60 62 121 214 CONECT 62 61 63 215 216 CONECT 63 62 64 CONECT 64 63 65 217 218 CONECT 65 64 66 77 219 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 220 221 CONECT 69 68 70 74 222 CONECT 70 69 71 223 224 CONECT 71 70 72 73 225 CONECT 72 71 226 227 228 CONECT 73 71 229 230 231 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 232 CONECT 77 65 78 233 CONECT 78 77 79 234 235 CONECT 79 78 80 84 236 CONECT 80 79 81 237 238 CONECT 81 80 82 83 239 CONECT 82 81 240 241 242 CONECT 83 81 243 244 245 CONECT 84 79 85 246 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 92 247 CONECT 88 87 89 248 249 CONECT 89 88 90 91 250 CONECT 90 89 251 252 253 CONECT 91 89 254 255 256 CONECT 92 87 93 257 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 99 258 CONECT 96 95 97 98 259 CONECT 97 96 260 261 262 CONECT 98 96 263 CONECT 99 95 100 264 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 104 CONECT 103 102 265 266 CONECT 104 102 105 267 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 115 268 CONECT 108 107 109 269 270 CONECT 109 108 110 114 CONECT 110 109 111 271 CONECT 111 110 112 272 CONECT 112 111 113 273 CONECT 113 112 114 274 CONECT 114 113 109 275 CONECT 115 107 116 276 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 120 277 CONECT 119 118 278 279 280 CONECT 120 118 121 281 CONECT 121 120 122 61 CONECT 122 121 CONECT 123 27 124 282 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 131 283 CONECT 127 126 128 284 285 CONECT 128 127 129 130 286 CONECT 129 128 287 288 289 CONECT 130 128 290 291 292 CONECT 131 126 132 293 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 135 139 294 CONECT 135 134 136 295 296 CONECT 136 135 137 138 297 CONECT 137 136 298 299 300 CONECT 138 136 301 302 303 CONECT 139 134 140 304 CONECT 140 139 141 142 CONECT 141 140 CONECT 142 140 143 147 305 CONECT 143 142 144 306 307 CONECT 144 143 145 146 308 CONECT 145 144 309 310 311 CONECT 146 144 312 313 314 CONECT 147 142 148 315 CONECT 148 147 149 150 CONECT 149 148 CONECT 150 148 151 152 CONECT 151 150 316 317 CONECT 152 150 153 318 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 156 157 319 CONECT 156 155 320 321 322 CONECT 157 155 158 323 CONECT 158 157 159 2 CONECT 159 158 CONECT 160 1 CONECT 161 1 CONECT 162 3 CONECT 163 6 CONECT 164 7 CONECT 165 10 CONECT 166 11 CONECT 167 11 CONECT 168 12 CONECT 169 13 CONECT 170 13 CONECT 171 13 CONECT 172 14 CONECT 173 14 CONECT 174 14 CONECT 175 15 CONECT 176 18 CONECT 177 19 CONECT 178 19 CONECT 179 20 CONECT 180 20 CONECT 181 23 CONECT 182 24 CONECT 183 24 CONECT 184 26 CONECT 185 26 CONECT 186 27 CONECT 187 30 CONECT 188 31 CONECT 189 32 CONECT 190 32 CONECT 191 35 CONECT 192 38 CONECT 193 39 CONECT 194 40 CONECT 195 40 CONECT 196 41 CONECT 197 41 CONECT 198 42 CONECT 199 42 CONECT 200 43 CONECT 201 43 CONECT 202 44 CONECT 203 44 CONECT 204 47 CONECT 205 48 CONECT 206 49 CONECT 207 49 CONECT 208 51 CONECT 209 52 CONECT 210 53 CONECT 211 54 CONECT 212 55 CONECT 213 60 CONECT 214 61 CONECT 215 62 CONECT 216 62 CONECT 217 64 CONECT 218 64 CONECT 219 65 CONECT 220 68 CONECT 221 68 CONECT 222 69 CONECT 223 70 CONECT 224 70 CONECT 225 71 CONECT 226 72 CONECT 227 72 CONECT 228 72 CONECT 229 73 CONECT 230 73 CONECT 231 73 CONECT 232 76 CONECT 233 77 CONECT 234 78 CONECT 235 78 CONECT 236 79 CONECT 237 80 CONECT 238 80 CONECT 239 81 CONECT 240 82 CONECT 241 82 CONECT 242 82 CONECT 243 83 CONECT 244 83 CONECT 245 83 CONECT 246 84 CONECT 247 87 CONECT 248 88 CONECT 249 88 CONECT 250 89 CONECT 251 90 CONECT 252 90 CONECT 253 90 CONECT 254 91 CONECT 255 91 CONECT 256 91 CONECT 257 92 CONECT 258 95 CONECT 259 96 CONECT 260 97 CONECT 261 97 CONECT 262 97 CONECT 263 98 CONECT 264 99 CONECT 265 103 CONECT 266 103 CONECT 267 104 CONECT 268 107 CONECT 269 108 CONECT 270 108 CONECT 271 110 CONECT 272 111 CONECT 273 112 CONECT 274 113 CONECT 275 114 CONECT 276 115 CONECT 277 118 CONECT 278 119 CONECT 279 119 CONECT 280 119 CONECT 281 120 CONECT 282 123 CONECT 283 126 CONECT 284 127 CONECT 285 127 CONECT 286 128 CONECT 287 129 CONECT 288 129 CONECT 289 129 CONECT 290 130 CONECT 291 130 CONECT 292 130 CONECT 293 131 CONECT 294 134 CONECT 295 135 CONECT 296 135 CONECT 297 136 CONECT 298 137 CONECT 299 137 CONECT 300 137 CONECT 301 138 CONECT 302 138 CONECT 303 138 CONECT 304 139 CONECT 305 142 CONECT 306 143 CONECT 307 143 CONECT 308 144 CONECT 309 145 CONECT 310 145 CONECT 311 145 CONECT 312 146 CONECT 313 146 CONECT 314 146 CONECT 315 147 CONECT 316 151 CONECT 317 151 CONECT 318 152 CONECT 319 155 CONECT 320 156 CONECT 321 156 CONECT 322 156 CONECT 323 157 MASTER 0 0 0 0 0 0 0 0 323 0 652 0 END SMILES for NP0011020 (Curvopeptin-2)[H]OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC1([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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011020 (Curvopeptin-2)InChI=1S/C107H164N22O28S2/c1-52(2)35-67(107(156)157)44-83(131)79-48-158-50-81(103(152)115-62(18)91(140)120-77(43-66-31-25-22-26-32-66)95(144)113-63(19)92(141)129-86(64(20)130)105(154)125-72(37-54(5)6)96(145)116-68(47-110-79)36-53(3)4)128-106(155)87(136)71(42-65-29-23-21-24-30-65)118-94(143)70(33-27-28-34-108)117-101(150)78(46-85(134)135)124-104(153)82-51-159-49-80(126-99(148)74(39-56(9)10)121-93(142)69(109)45-84(132)133)102(151)114-60(16)89(138)111-59(15)88(137)112-61(17)90(139)119-73(38-55(7)8)97(146)122-75(40-57(11)12)98(147)123-76(41-58(13)14)100(149)127-82/h21-26,29-32,52-59,62,64,67-82,86,110,130H,16-17,19,27-28,33-51,108-109H2,1-15,18,20H3,(H,111,138)(H,112,137)(H,113,144)(H,114,151)(H,115,152)(H,116,145)(H,117,150)(H,118,143)(H,119,139)(H,120,140)(H,121,142)(H,122,146)(H,123,147)(H,124,153)(H,125,154)(H,126,148)(H,127,149)(H,128,155)(H,129,141)(H,132,133)(H,134,135)(H,156,157)/t59-,62-,64-,67+,68-,69-,70+,71-,72+,73+,74-,75-,76+,77+,78-,79-,80-,81-,82-,86+/m0/s1 3D Structure for NP0011020 (Curvopeptin-2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C107H164N22O28S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2270.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2269.15269 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-{2-[(3R,6S,9R,12R,18R,21S,24R)-24-[(3S)-3-[(2R)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18S,24R)-24-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-{2-[(3R,6S,9R,12R,18R,21S,24R)-24-[(3S)-3-[(2R)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18S,24R)-24-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1S)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC(CC(=O)C1CSCC(NC(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(O)=O)NC(=O)C2CSCC(NC(=O)C(CC(C)C)NC(=O)C(N)CC(O)=O)C(=O)NC(=C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N2)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(=C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)CN1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C107H164N22O28S2/c1-52(2)35-67(107(156)157)44-83(131)79-48-158-50-81(103(152)115-62(18)91(140)120-77(43-66-31-25-22-26-32-66)95(144)113-63(19)92(141)129-86(64(20)130)105(154)125-72(37-54(5)6)96(145)116-68(47-110-79)36-53(3)4)128-106(155)87(136)71(42-65-29-23-21-24-30-65)118-94(143)70(33-27-28-34-108)117-101(150)78(46-85(134)135)124-104(153)82-51-159-49-80(126-99(148)74(39-56(9)10)121-93(142)69(109)45-84(132)133)102(151)114-60(16)89(138)111-59(15)88(137)112-61(17)90(139)119-73(38-55(7)8)97(146)122-75(40-57(11)12)98(147)123-76(41-58(13)14)100(149)127-82/h21-26,29-32,52-59,62,64,67-82,86,110,130H,16-17,19,27-28,33-51,108-109H2,1-15,18,20H3,(H,111,138)(H,112,137)(H,113,144)(H,114,151)(H,115,152)(H,116,145)(H,117,150)(H,118,143)(H,119,139)(H,120,140)(H,121,142)(H,122,146)(H,123,147)(H,124,153)(H,125,154)(H,126,148)(H,127,149)(H,128,155)(H,129,141)(H,132,133)(H,134,135)(H,156,157) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SBROJWBCVJGPCH-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 | NPA012792 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444835 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586648 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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