Showing NP-Card for Lariatin B (NP0006417)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:26:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:54:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006417 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lariatin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lariatin B is found in Rhodococcus. It was first documented in 2006 (PMID: 16756302). Based on a literature review very few articles have been published on (2S)-1-[(2S)-1-(2-{[(2S)-6-amino-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-({[(5S,8S,11S,14S,17S,20S)-20-(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,26-octahydroxy-8-[2-(C-hydroxycarbonimidoyl)ethyl]-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-14-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosa-1(26),3,6,9,12,15,18,21-octaen-23-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006417 (Lariatin B)Mrv1652307012119053D 310316 0 0 0 0 999 V2000 4.4261 4.4808 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 4.5670 2.0683 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0442 5.8817 2.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4954 6.1102 2.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 6.2528 3.8771 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0705 5.3660 4.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 4.5675 5.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 4.4535 5.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 3.7528 6.8301 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9928 2.3671 6.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 1.3530 6.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.7756 7.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -0.0891 6.8395 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8245 -0.3390 5.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3078 -1.6998 5.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -2.1841 3.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -2.4430 6.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -0.7129 7.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -1.8427 6.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -2.7162 5.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 -2.2732 6.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4735 -1.9226 8.2990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5263 -0.5455 8.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -3.7206 6.6788 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -4.1970 5.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -3.3880 4.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -5.6537 5.0384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0482 -6.4660 6.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1140 -7.9163 5.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -8.7948 6.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -10.0282 5.8643 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -9.9662 5.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -8.6647 5.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -5.8284 3.7292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 -6.1796 2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 -6.4065 2.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -6.2773 1.2443 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9312 -6.6427 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -6.6535 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -6.3487 -1.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -7.0063 -2.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0424 -5.9424 -3.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -4.9406 -3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -5.0377 -2.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -3.8153 -4.4357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6373 -2.9605 -4.1946 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5414 -1.8179 -5.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -0.5177 -4.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 0.2969 -5.8426 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -0.3836 -6.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.0270 -8.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -0.9062 -8.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -2.2003 -8.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -2.5760 -7.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.6856 -6.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -2.9258 -4.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -2.1219 -5.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -2.0931 -6.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 -1.2754 -4.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9009 -1.9978 -5.6369 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7691 -2.0659 -7.0977 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7463 -3.3895 -7.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9663 -3.8906 -7.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -4.1859 -8.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 -4.9633 -7.7012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3683 -4.7063 -8.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -3.5686 -8.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -5.4260 -8.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -6.1436 -7.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8210 -7.6183 -7.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1109 -8.3841 -6.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -6.0262 -7.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -5.8170 -8.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -6.1050 -6.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -5.3962 -5.6273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6509 -6.2956 -4.9263 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8489 -6.5681 -5.7609 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7882 -7.4461 -4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9907 -7.8621 -5.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 -7.7895 -3.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -4.0673 -5.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -3.8052 -7.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -3.1078 -5.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -2.5124 -3.8145 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6158 -3.3037 -2.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0627 -3.4826 -2.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8728 -2.2521 -2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -4.3384 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.0701 -3.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -0.7455 -4.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -0.1257 -2.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 0.3212 -2.7683 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2317 0.6369 -1.3326 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1504 1.7358 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -0.5788 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 1.4226 -3.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 1.1432 -4.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 2.6302 -3.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 3.3259 -3.6023 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5749 4.1948 -4.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5459 5.1481 -5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 6.3782 -4.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 7.3280 -4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 7.0347 -5.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 7.9972 -5.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 5.8311 -5.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 4.8991 -5.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 3.0772 -3.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 4.3010 -3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 2.1905 -2.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.1688 -3.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9420 1.2757 -2.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9291 1.1927 -0.9502 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4012 0.0221 -0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0346 -0.3072 -0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -1.5144 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -1.4880 1.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -2.6855 -0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 1.1207 -4.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 2.1472 -5.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 0.0892 -5.3039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -8.3234 -2.8696 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5697 -8.4015 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -9.4018 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 4.4599 7.9909 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0079 3.8285 9.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 5.9044 7.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 6.5397 3.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 5.5207 3.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 7.7800 2.9307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 8.2494 2.4275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0647 8.0912 0.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9746 8.7832 0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0677 10.2535 0.3198 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1363 10.8675 -0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4356 10.3086 -0.3606 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0665 7.5424 3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 6.6628 3.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 7.8860 2.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 7.1841 3.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5739 7.2181 4.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 7.8494 5.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 6.5170 5.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 5.8337 4.8342 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7881 5.7671 5.8755 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0421 5.7733 7.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6901 6.3204 6.9057 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5992 5.4375 7.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 5.0188 6.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 5.0634 8.7214 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 5.4659 9.7870 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5891 5.2926 11.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1781 4.9151 10.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4742 4.1964 9.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0123 2.8541 9.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 2.0302 10.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 2.4926 9.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 5.4542 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 3.7367 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 4.2337 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 4.4946 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 3.7248 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 6.6532 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 5.1931 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6619 6.6148 3.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 6.8698 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 7.2175 4.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 5.2770 5.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 3.8825 6.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 2.1224 6.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -0.5049 7.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -0.0066 4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 0.3462 5.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.0259 3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 -2.7143 3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -0.0685 7.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -1.7906 6.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -2.4081 8.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -2.2816 8.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 -0.1950 7.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -4.3564 7.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -5.8340 4.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -6.2580 7.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -6.1142 6.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -8.4725 6.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -10.7868 4.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -8.3635 4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -5.6648 3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -7.0951 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -5.3859 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -6.8937 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -7.0158 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -5.9251 -3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -4.1582 -5.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -2.6182 -3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -3.6114 -4.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 -0.2958 -3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 1.3164 -5.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 1.0587 -8.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -0.5615 -9.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -2.9226 -9.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -3.5408 -6.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -2.9193 -3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 -1.4432 -3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8585 -1.5453 -5.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -3.0161 -5.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9325 -1.4861 -7.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6848 -1.4900 -7.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 -4.3081 -9.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -4.8826 -6.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -6.0631 -7.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -5.4804 -9.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -5.9744 -6.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -7.7064 -7.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -7.8377 -8.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -8.8618 -7.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 -6.8700 -7.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -5.3495 -4.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 -7.2332 -4.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -5.7607 -4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -7.1629 -6.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 -5.6002 -5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -7.1398 -6.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 -8.8411 -5.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 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0 154309 1 6 0 0 0 157310 1 0 0 0 0 M END > <DATABASE_ID> NP0006417 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N(C(=O)C([H])([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C3([H])[H])C([H])([H])O[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])N=C([H])N3[H])C([H])([H])O[H])C([H])([H])C(=O)N([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])N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C101H153N29O27/c1-11-54(10)83(98(154)119-61(21-14-15-33-102)84(140)112-46-79(139)129-35-17-23-72(129)99(155)130-36-18-24-73(130)100(156)157)128-97(153)82(53(8)9)127-92(148)69(41-75(104)135)122-94(150)71(48-132)124-89(145)68(40-57-43-107-49-113-57)114-78(138)45-111-95(151)80(51(4)5)125-91(147)67(39-56-42-109-60-20-13-12-19-59(56)60)121-87(143)64-30-32-76(136)110-44-77(137)115-70(47-131)93(149)118-63(29-31-74(103)134)86(142)120-65(37-50(2)3)90(146)126-81(52(6)7)96(152)123-66(38-55-25-27-58(133)28-26-55)88(144)116-62(85(141)117-64)22-16-34-108-101(105)106/h12-13,19-20,25-28,42-43,49-54,61-73,80-83,109,131-133H,11,14-18,21-24,29-41,44-48,102H2,1-10H3,(H2,103,134)(H2,104,135)(H,107,113)(H,110,136)(H,111,151)(H,112,140)(H,114,138)(H,115,137)(H,116,144)(H,117,141)(H,118,149)(H,119,154)(H,120,142)(H,121,143)(H,122,150)(H,123,152)(H,124,145)(H,125,147)(H,126,146)(H,127,148)(H,128,153)(H,156,157)(H4,105,106,108)/t54-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,80-,81-,82-,83-/m0/s1 > <INCHI_KEY> XDLJQDLRJZFDJV-SLSODTHRSA-N > <FORMULA> C101H153N29O27 > <MOLECULAR_WEIGHT> 2205.511 > <EXACT_MASS> 2204.149070783 > <JCHEM_ACCEPTOR_COUNT> 32 > <JCHEM_ATOM_COUNT> 310 > <JCHEM_AVERAGE_POLARIZABILITY> 226.8432604968497 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 30 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-1-[(2S)-1-{2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid > <JCHEM_LOGP> -13.090945580473006 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 9.418827768317575 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.4103940052304833 > <JCHEM_PKA_STRONGEST_BASIC> 12.28170640554861 > <JCHEM_POLAR_SURFACE_AREA> 880.9800000000001 > <JCHEM_REFRACTIVITY> 567.0546000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 51 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S)-1-[(2S)-1-{2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-isopropyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid > 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123270 1 0 124271 1 0 124272 1 0 124273 1 0 125274 1 6 126275 1 0 126276 1 0 126277 1 0 127278 1 0 127279 1 0 127280 1 0 130281 1 0 131282 1 6 132283 1 0 132284 1 0 133285 1 0 133286 1 0 134287 1 0 134288 1 0 135289 1 0 135290 1 0 136291 1 0 136292 1 0 139293 1 0 140294 1 0 140295 1 0 144296 1 0 144297 1 0 145298 1 0 145299 1 0 146300 1 0 146301 1 0 147302 1 1 151303 1 0 151304 1 0 152305 1 0 152306 1 0 153307 1 0 153308 1 0 154309 1 6 157310 1 0 M END PDB for NP0006417 (Lariatin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 4.426 4.481 0.710 0.00 0.00 C+0 HETATM 2 C UNK 0 3.715 4.567 2.068 0.00 0.00 C+0 HETATM 3 C UNK 0 4.044 5.882 2.717 0.00 0.00 C+0 HETATM 4 C UNK 0 5.495 6.110 2.967 0.00 0.00 C+0 HETATM 5 C UNK 0 3.140 6.253 3.877 0.00 0.00 C+0 HETATM 6 N UNK 0 3.071 5.366 4.963 0.00 0.00 N+0 HETATM 7 C UNK 0 4.008 4.567 5.612 0.00 0.00 C+0 HETATM 8 O UNK 0 5.203 4.454 5.274 0.00 0.00 O+0 HETATM 9 C UNK 0 3.575 3.753 6.830 0.00 0.00 C+0 HETATM 10 N UNK 0 3.993 2.367 6.759 0.00 0.00 N+0 HETATM 11 C UNK 0 3.003 1.353 6.898 0.00 0.00 C+0 HETATM 12 O UNK 0 1.808 1.776 7.086 0.00 0.00 O+0 HETATM 13 C UNK 0 3.231 -0.089 6.840 0.00 0.00 C+0 HETATM 14 C UNK 0 3.825 -0.339 5.450 0.00 0.00 C+0 HETATM 15 C UNK 0 4.308 -1.700 5.235 0.00 0.00 C+0 HETATM 16 N UNK 0 4.412 -2.184 3.890 0.00 0.00 N+0 HETATM 17 O UNK 0 4.631 -2.443 6.194 0.00 0.00 O+0 HETATM 18 N UNK 0 1.913 -0.713 7.004 0.00 0.00 N+0 HETATM 19 C UNK 0 1.314 -1.843 6.589 0.00 0.00 C+0 HETATM 20 O UNK 0 1.903 -2.716 5.836 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.110 -2.273 6.925 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.474 -1.923 8.299 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.526 -0.546 8.485 0.00 0.00 O+0 HETATM 24 N UNK 0 -0.176 -3.721 6.679 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.539 -4.197 5.418 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.809 -3.388 4.461 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.647 -5.654 5.038 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.048 -6.466 6.124 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.114 -7.916 5.888 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.131 -8.795 6.277 0.00 0.00 C+0 HETATM 31 N UNK 0 -0.810 -10.028 5.864 0.00 0.00 N+0 HETATM 32 C UNK 0 0.375 -9.966 5.223 0.00 0.00 C+0 HETATM 33 N UNK 0 0.775 -8.665 5.253 0.00 0.00 N+0 HETATM 34 N UNK 0 -0.073 -5.828 3.729 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.754 -6.180 2.552 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.975 -6.407 2.595 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.060 -6.277 1.244 0.00 0.00 C+0 HETATM 38 N UNK 0 -0.931 -6.643 0.157 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.438 -6.654 -1.163 0.00 0.00 C+0 HETATM 40 O UNK 0 0.754 -6.349 -1.395 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.291 -7.006 -2.349 0.00 0.00 C+0 HETATM 42 N UNK 0 -1.042 -5.942 -3.355 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.005 -4.941 -3.528 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.059 -5.038 -2.804 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.904 -3.815 -4.436 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.637 -2.961 -4.195 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.541 -1.818 -5.085 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.972 -0.518 -4.799 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.819 0.297 -5.843 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.296 -0.384 -6.836 0.00 0.00 C+0 HETATM 51 C UNK 0 0.051 0.027 -8.124 0.00 0.00 C+0 HETATM 52 C UNK 0 0.591 -0.906 -8.977 0.00 0.00 C+0 HETATM 53 C UNK 0 0.788 -2.200 -8.575 0.00 0.00 C+0 HETATM 54 C UNK 0 0.437 -2.576 -7.295 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.113 -1.686 -6.398 0.00 0.00 C+0 HETATM 56 N UNK 0 -3.032 -2.926 -4.265 0.00 0.00 N+0 HETATM 57 C UNK 0 -3.578 -2.122 -5.254 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.116 -2.093 -6.402 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.759 -1.275 -4.882 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.901 -1.998 -5.637 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.769 -2.066 -7.098 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.746 -3.389 -7.743 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.966 -3.891 -7.806 0.00 0.00 O+0 HETATM 64 N UNK 0 -4.769 -4.186 -8.280 0.00 0.00 N+0 HETATM 65 C UNK 0 -3.686 -4.963 -7.701 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.368 -4.706 -8.279 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.306 -3.569 -8.905 0.00 0.00 O+0 HETATM 68 N UNK 0 -1.195 -5.426 -8.294 0.00 0.00 N+0 HETATM 69 C UNK 0 -0.410 -6.144 -7.321 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.821 -7.618 -7.561 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.111 -8.384 -6.675 0.00 0.00 O+0 HETATM 72 C UNK 0 1.053 -6.026 -7.620 0.00 0.00 C+0 HETATM 73 O UNK 0 1.307 -5.817 -8.866 0.00 0.00 O+0 HETATM 74 N UNK 0 2.166 -6.105 -6.794 0.00 0.00 N+0 HETATM 75 C UNK 0 2.609 -5.396 -5.627 0.00 0.00 C+0 HETATM 76 C UNK 0 3.651 -6.296 -4.926 0.00 0.00 C+0 HETATM 77 C UNK 0 4.849 -6.568 -5.761 0.00 0.00 C+0 HETATM 78 C UNK 0 5.788 -7.446 -4.961 0.00 0.00 C+0 HETATM 79 N UNK 0 6.991 -7.862 -5.626 0.00 0.00 N+0 HETATM 80 O UNK 0 5.545 -7.790 -3.796 0.00 0.00 O+0 HETATM 81 C UNK 0 3.237 -4.067 -5.900 0.00 0.00 C+0 HETATM 82 O UNK 0 3.331 -3.805 -7.151 0.00 0.00 O+0 HETATM 83 N UNK 0 3.718 -3.108 -5.023 0.00 0.00 N+0 HETATM 84 C UNK 0 3.219 -2.512 -3.814 0.00 0.00 C+0 HETATM 85 C UNK 0 3.616 -3.304 -2.592 0.00 0.00 C+0 HETATM 86 C UNK 0 5.063 -3.483 -2.349 0.00 0.00 C+0 HETATM 87 C UNK 0 5.873 -2.252 -2.148 0.00 0.00 C+0 HETATM 88 C UNK 0 5.207 -4.338 -1.081 0.00 0.00 C+0 HETATM 89 C UNK 0 3.612 -1.070 -3.654 0.00 0.00 C+0 HETATM 90 O UNK 0 4.577 -0.746 -4.401 0.00 0.00 O+0 HETATM 91 N UNK 0 3.044 -0.126 -2.813 0.00 0.00 N+0 HETATM 92 C UNK 0 1.636 0.321 -2.768 0.00 0.00 C+0 HETATM 93 C UNK 0 1.232 0.637 -1.333 0.00 0.00 C+0 HETATM 94 C UNK 0 2.150 1.736 -0.838 0.00 0.00 C+0 HETATM 95 C UNK 0 1.441 -0.579 -0.485 0.00 0.00 C+0 HETATM 96 C UNK 0 1.386 1.423 -3.711 0.00 0.00 C+0 HETATM 97 O UNK 0 1.963 1.143 -4.855 0.00 0.00 O+0 HETATM 98 N UNK 0 0.726 2.630 -3.704 0.00 0.00 N+0 HETATM 99 C UNK 0 -0.459 3.326 -3.602 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.575 4.195 -4.894 0.00 0.00 C+0 HETATM 101 C UNK 0 0.546 5.148 -5.023 0.00 0.00 C+0 HETATM 102 C UNK 0 0.385 6.378 -4.369 0.00 0.00 C+0 HETATM 103 C UNK 0 1.370 7.328 -4.461 0.00 0.00 C+0 HETATM 104 C UNK 0 2.519 7.035 -5.212 0.00 0.00 C+0 HETATM 105 O UNK 0 3.502 7.997 -5.297 0.00 0.00 O+0 HETATM 106 C UNK 0 2.674 5.831 -5.848 0.00 0.00 C+0 HETATM 107 C UNK 0 1.690 4.899 -5.749 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.785 3.077 -3.188 0.00 0.00 C+0 HETATM 109 O UNK 0 -2.408 4.301 -3.282 0.00 0.00 O+0 HETATM 110 N UNK 0 -2.723 2.191 -2.737 0.00 0.00 N+0 HETATM 111 C UNK 0 -3.623 1.169 -3.150 0.00 0.00 C+0 HETATM 112 C UNK 0 -4.942 1.276 -2.410 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.929 1.193 -0.950 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.401 0.022 -0.244 0.00 0.00 C+0 HETATM 115 N UNK 0 -3.035 -0.307 -0.325 0.00 0.00 N+0 HETATM 116 C UNK 0 -2.486 -1.514 0.278 0.00 0.00 C+0 HETATM 117 N UNK 0 -2.158 -1.488 1.500 0.00 0.00 N+0 HETATM 118 N UNK 0 -2.308 -2.686 -0.487 0.00 0.00 N+0 HETATM 119 C UNK 0 -3.968 1.121 -4.603 0.00 0.00 C+0 HETATM 120 O UNK 0 -3.627 2.147 -5.249 0.00 0.00 O+0 HETATM 121 N UNK 0 -4.619 0.089 -5.304 0.00 0.00 N+0 HETATM 122 C UNK 0 -0.870 -8.323 -2.870 0.00 0.00 C+0 HETATM 123 C UNK 0 0.570 -8.402 -3.312 0.00 0.00 C+0 HETATM 124 C UNK 0 -1.038 -9.402 -1.815 0.00 0.00 C+0 HETATM 125 C UNK 0 4.271 4.460 7.991 0.00 0.00 C+0 HETATM 126 C UNK 0 4.008 3.829 9.316 0.00 0.00 C+0 HETATM 127 C UNK 0 3.789 5.904 7.994 0.00 0.00 C+0 HETATM 128 C UNK 0 1.767 6.540 3.344 0.00 0.00 C+0 HETATM 129 O UNK 0 0.992 5.521 3.309 0.00 0.00 O+0 HETATM 130 N UNK 0 1.353 7.780 2.931 0.00 0.00 N+0 HETATM 131 C UNK 0 0.093 8.249 2.428 0.00 0.00 C+0 HETATM 132 C UNK 0 -0.065 8.091 0.956 0.00 0.00 C+0 HETATM 133 C UNK 0 0.975 8.783 0.119 0.00 0.00 C+0 HETATM 134 C UNK 0 1.068 10.254 0.320 0.00 0.00 C+0 HETATM 135 C UNK 0 2.136 10.867 -0.583 0.00 0.00 C+0 HETATM 136 N UNK 0 3.436 10.309 -0.361 0.00 0.00 N+0 HETATM 137 C UNK 0 -1.067 7.542 3.084 0.00 0.00 C+0 HETATM 138 O UNK 0 -0.936 6.663 3.938 0.00 0.00 O+0 HETATM 139 N UNK 0 -2.420 7.886 2.715 0.00 0.00 N+0 HETATM 140 C UNK 0 -3.530 7.184 3.301 0.00 0.00 C+0 HETATM 141 C UNK 0 -3.574 7.218 4.763 0.00 0.00 C+0 HETATM 142 O UNK 0 -2.715 7.849 5.414 0.00 0.00 O+0 HETATM 143 N UNK 0 -4.604 6.517 5.474 0.00 0.00 N+0 HETATM 144 C UNK 0 -5.687 5.834 4.834 0.00 0.00 C+0 HETATM 145 C UNK 0 -6.788 5.767 5.875 0.00 0.00 C+0 HETATM 146 C UNK 0 -6.042 5.773 7.178 0.00 0.00 C+0 HETATM 147 C UNK 0 -4.690 6.320 6.906 0.00 0.00 C+0 HETATM 148 C UNK 0 -3.599 5.438 7.373 0.00 0.00 C+0 HETATM 149 O UNK 0 -2.757 5.019 6.537 0.00 0.00 O+0 HETATM 150 N UNK 0 -3.484 5.063 8.721 0.00 0.00 N+0 HETATM 151 C UNK 0 -4.361 5.466 9.787 0.00 0.00 C+0 HETATM 152 C UNK 0 -3.589 5.293 11.079 0.00 0.00 C+0 HETATM 153 C UNK 0 -2.178 4.915 10.620 0.00 0.00 C+0 HETATM 154 C UNK 0 -2.474 4.196 9.328 0.00 0.00 C+0 HETATM 155 C UNK 0 -3.012 2.854 9.657 0.00 0.00 C+0 HETATM 156 O UNK 0 -2.228 2.030 10.165 0.00 0.00 O+0 HETATM 157 O UNK 0 -4.348 2.493 9.419 0.00 0.00 O+0 HETATM 158 H UNK 0 4.372 5.454 0.210 0.00 0.00 H+0 HETATM 159 H UNK 0 3.979 3.737 0.048 0.00 0.00 H+0 HETATM 160 H UNK 0 5.509 4.234 0.842 0.00 0.00 H+0 HETATM 161 H UNK 0 2.636 4.495 1.833 0.00 0.00 H+0 HETATM 162 H UNK 0 4.095 3.725 2.649 0.00 0.00 H+0 HETATM 163 H UNK 0 3.750 6.653 1.910 0.00 0.00 H+0 HETATM 164 H UNK 0 6.114 5.193 2.818 0.00 0.00 H+0 HETATM 165 H UNK 0 5.662 6.615 3.930 0.00 0.00 H+0 HETATM 166 H UNK 0 5.866 6.870 2.201 0.00 0.00 H+0 HETATM 167 H UNK 0 3.601 7.218 4.244 0.00 0.00 H+0 HETATM 168 H UNK 0 2.073 5.277 5.411 0.00 0.00 H+0 HETATM 169 H UNK 0 2.508 3.882 6.926 0.00 0.00 H+0 HETATM 170 H UNK 0 4.985 2.122 6.619 0.00 0.00 H+0 HETATM 171 H UNK 0 3.949 -0.505 7.517 0.00 0.00 H+0 HETATM 172 H UNK 0 3.125 -0.007 4.667 0.00 0.00 H+0 HETATM 173 H UNK 0 4.716 0.346 5.401 0.00 0.00 H+0 HETATM 174 H UNK 0 3.637 -2.026 3.198 0.00 0.00 H+0 HETATM 175 H UNK 0 5.254 -2.714 3.534 0.00 0.00 H+0 HETATM 176 H UNK 0 1.281 -0.069 7.657 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.746 -1.791 6.169 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.423 -2.408 8.638 0.00 0.00 H+0 HETATM 179 H UNK 0 0.377 -2.282 8.971 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.202 -0.195 7.846 0.00 0.00 H+0 HETATM 181 H UNK 0 0.053 -4.356 7.457 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.747 -5.834 4.948 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.616 -6.258 7.057 0.00 0.00 H+0 HETATM 184 H UNK 0 0.996 -6.114 6.368 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.000 -8.473 6.822 0.00 0.00 H+0 HETATM 186 H UNK 0 0.927 -10.787 4.769 0.00 0.00 H+0 HETATM 187 H UNK 0 1.678 -8.364 4.817 0.00 0.00 H+0 HETATM 188 H UNK 0 0.970 -5.665 3.669 0.00 0.00 H+0 HETATM 189 H UNK 0 0.711 -7.095 1.395 0.00 0.00 H+0 HETATM 190 H UNK 0 0.529 -5.386 0.982 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.922 -6.894 0.363 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.306 -7.016 -1.982 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.198 -5.925 -3.913 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.896 -4.158 -5.474 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.781 -2.618 -3.159 0.00 0.00 H+0 HETATM 196 H UNK 0 0.238 -3.611 -4.336 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.344 -0.296 -3.821 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.090 1.316 -5.821 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.112 1.059 -8.399 0.00 0.00 H+0 HETATM 200 H UNK 0 0.851 -0.562 -9.978 0.00 0.00 H+0 HETATM 201 H UNK 0 1.215 -2.923 -9.274 0.00 0.00 H+0 HETATM 202 H UNK 0 0.579 -3.541 -6.919 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.430 -2.919 -3.297 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.952 -1.443 -3.815 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.859 -1.545 -5.333 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.886 -3.016 -5.203 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.933 -1.486 -7.445 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.685 -1.490 -7.522 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.792 -4.308 -9.359 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.640 -4.883 -6.631 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.902 -6.063 -7.906 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.728 -5.480 -9.276 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.669 -5.974 -6.281 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.911 -7.706 -7.477 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.458 -7.838 -8.588 0.00 0.00 H+0 HETATM 216 H UNK 0 0.667 -8.862 -7.039 0.00 0.00 H+0 HETATM 217 H UNK 0 2.872 -6.870 -7.107 0.00 0.00 H+0 HETATM 218 H UNK 0 1.785 -5.349 -4.929 0.00 0.00 H+0 HETATM 219 H UNK 0 3.164 -7.233 -4.609 0.00 0.00 H+0 HETATM 220 H UNK 0 3.965 -5.761 -4.028 0.00 0.00 H+0 HETATM 221 H UNK 0 4.673 -7.163 -6.679 0.00 0.00 H+0 HETATM 222 H UNK 0 5.352 -5.600 -5.978 0.00 0.00 H+0 HETATM 223 H UNK 0 7.548 -7.140 -6.156 0.00 0.00 H+0 HETATM 224 H UNK 0 7.266 -8.841 -5.563 0.00 0.00 H+0 HETATM 225 H UNK 0 4.681 -2.705 -5.289 0.00 0.00 H+0 HETATM 226 H UNK 0 2.102 -2.519 -3.776 0.00 0.00 H+0 HETATM 227 H UNK 0 3.024 -4.233 -2.503 0.00 0.00 H+0 HETATM 228 H UNK 0 3.224 -2.675 -1.722 0.00 0.00 H+0 HETATM 229 H UNK 0 5.471 -4.106 -3.181 0.00 0.00 H+0 HETATM 230 H UNK 0 6.621 -2.431 -1.318 0.00 0.00 H+0 HETATM 231 H UNK 0 5.316 -1.361 -1.827 0.00 0.00 H+0 HETATM 232 H UNK 0 6.519 -2.084 -3.047 0.00 0.00 H+0 HETATM 233 H UNK 0 6.129 -4.907 -1.144 0.00 0.00 H+0 HETATM 234 H UNK 0 5.276 -3.686 -0.172 0.00 0.00 H+0 HETATM 235 H UNK 0 4.286 -4.966 -0.909 0.00 0.00 H+0 HETATM 236 H UNK 0 3.654 0.352 -2.113 0.00 0.00 H+0 HETATM 237 H UNK 0 1.072 -0.613 -2.970 0.00 0.00 H+0 HETATM 238 H UNK 0 0.198 1.008 -1.315 0.00 0.00 H+0 HETATM 239 H UNK 0 1.590 2.463 -0.197 0.00 0.00 H+0 HETATM 240 H UNK 0 2.656 2.258 -1.708 0.00 0.00 H+0 HETATM 241 H UNK 0 2.978 1.349 -0.220 0.00 0.00 H+0 HETATM 242 H UNK 0 0.877 -0.528 0.466 0.00 0.00 H+0 HETATM 243 H UNK 0 1.226 -1.477 -1.062 0.00 0.00 H+0 HETATM 244 H UNK 0 2.519 -0.618 -0.167 0.00 0.00 H+0 HETATM 245 H UNK 0 1.532 3.435 -3.858 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.121 4.214 -2.863 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.548 3.559 -5.797 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.557 4.699 -4.912 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.522 6.559 -3.803 0.00 0.00 H+0 HETATM 250 H UNK 0 1.250 8.287 -3.964 0.00 0.00 H+0 HETATM 251 H UNK 0 4.227 7.972 -4.585 0.00 0.00 H+0 HETATM 252 H UNK 0 3.583 5.614 -6.436 0.00 0.00 H+0 HETATM 253 H UNK 0 1.749 3.914 -6.233 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.837 2.326 -1.620 0.00 0.00 H+0 HETATM 255 H UNK 0 -3.216 0.206 -2.817 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.280 2.341 -2.660 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.731 0.662 -2.895 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.007 1.345 -0.542 0.00 0.00 H+0 HETATM 259 H UNK 0 -4.426 2.109 -0.538 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.080 -0.844 -0.528 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.629 0.107 0.880 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.328 0.263 -0.782 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.768 -2.320 1.969 0.00 0.00 H+0 HETATM 264 H UNK 0 -1.377 -3.148 -0.660 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.169 -3.126 -0.910 0.00 0.00 H+0 HETATM 266 H UNK 0 -5.054 0.308 -6.228 0.00 0.00 H+0 HETATM 267 H UNK 0 -1.535 -8.642 -3.729 0.00 0.00 H+0 HETATM 268 H UNK 0 0.611 -9.121 -4.182 0.00 0.00 H+0 HETATM 269 H UNK 0 1.194 -8.940 -2.543 0.00 0.00 H+0 HETATM 270 H UNK 0 1.022 -7.463 -3.607 0.00 0.00 H+0 HETATM 271 H UNK 0 -2.058 -9.687 -1.607 0.00 0.00 H+0 HETATM 272 H UNK 0 -0.488 -10.297 -2.237 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.428 -9.127 -0.922 0.00 0.00 H+0 HETATM 274 H UNK 0 5.374 4.501 7.745 0.00 0.00 H+0 HETATM 275 H UNK 0 4.906 3.916 9.998 0.00 0.00 H+0 HETATM 276 H UNK 0 3.131 4.306 9.804 0.00 0.00 H+0 HETATM 277 H UNK 0 3.844 2.749 9.173 0.00 0.00 H+0 HETATM 278 H UNK 0 2.723 5.987 8.239 0.00 0.00 H+0 HETATM 279 H UNK 0 3.993 6.392 7.013 0.00 0.00 H+0 HETATM 280 H UNK 0 4.345 6.518 8.745 0.00 0.00 H+0 HETATM 281 H UNK 0 2.100 8.567 2.995 0.00 0.00 H+0 HETATM 282 H UNK 0 -0.088 9.328 2.710 0.00 0.00 H+0 HETATM 283 H UNK 0 -0.199 7.031 0.644 0.00 0.00 H+0 HETATM 284 H UNK 0 -1.043 8.584 0.680 0.00 0.00 H+0 HETATM 285 H UNK 0 0.676 8.618 -0.961 0.00 0.00 H+0 HETATM 286 H UNK 0 1.999 8.341 0.273 0.00 0.00 H+0 HETATM 287 H UNK 0 1.423 10.476 1.369 0.00 0.00 H+0 HETATM 288 H UNK 0 0.137 10.800 0.190 0.00 0.00 H+0 HETATM 289 H UNK 0 2.201 11.943 -0.365 0.00 0.00 H+0 HETATM 290 H UNK 0 1.877 10.730 -1.658 0.00 0.00 H+0 HETATM 291 H UNK 0 3.509 9.690 0.478 0.00 0.00 H+0 HETATM 292 H UNK 0 3.824 9.866 -1.232 0.00 0.00 H+0 HETATM 293 H UNK 0 -2.554 8.641 2.036 0.00 0.00 H+0 HETATM 294 H UNK 0 -3.420 6.106 2.978 0.00 0.00 H+0 HETATM 295 H UNK 0 -4.495 7.514 2.832 0.00 0.00 H+0 HETATM 296 H UNK 0 -5.437 4.815 4.487 0.00 0.00 H+0 HETATM 297 H UNK 0 -6.016 6.460 3.966 0.00 0.00 H+0 HETATM 298 H UNK 0 -7.449 6.645 5.822 0.00 0.00 H+0 HETATM 299 H UNK 0 -7.337 4.813 5.738 0.00 0.00 H+0 HETATM 300 H UNK 0 -6.587 6.356 7.970 0.00 0.00 H+0 HETATM 301 H UNK 0 -5.935 4.704 7.490 0.00 0.00 H+0 HETATM 302 H UNK 0 -4.595 7.337 7.399 0.00 0.00 H+0 HETATM 303 H UNK 0 -5.255 4.798 9.780 0.00 0.00 H+0 HETATM 304 H UNK 0 -4.673 6.523 9.620 0.00 0.00 H+0 HETATM 305 H UNK 0 -3.580 6.186 11.718 0.00 0.00 H+0 HETATM 306 H UNK 0 -3.996 4.387 11.591 0.00 0.00 H+0 HETATM 307 H UNK 0 -1.565 5.829 10.485 0.00 0.00 H+0 HETATM 308 H UNK 0 -1.701 4.190 11.316 0.00 0.00 H+0 HETATM 309 H UNK 0 -1.554 4.155 8.715 0.00 0.00 H+0 HETATM 310 H UNK 0 -4.966 2.318 10.183 0.00 0.00 H+0 CONECT 1 2 158 159 160 CONECT 2 1 3 161 162 CONECT 3 2 4 5 163 CONECT 4 3 164 165 166 CONECT 5 3 6 128 167 CONECT 6 5 7 168 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 125 169 CONECT 10 9 11 170 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 171 CONECT 14 13 15 172 173 CONECT 15 14 16 17 CONECT 16 15 174 175 CONECT 17 15 CONECT 18 13 19 176 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 24 177 CONECT 22 21 23 178 179 CONECT 23 22 180 CONECT 24 21 25 181 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 34 182 CONECT 28 27 29 183 184 CONECT 29 28 30 33 CONECT 30 29 31 185 CONECT 31 30 32 CONECT 32 31 33 186 CONECT 33 32 29 187 CONECT 34 27 35 188 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 189 190 CONECT 38 37 39 191 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 122 192 CONECT 42 41 43 193 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 56 194 CONECT 46 45 47 195 196 CONECT 47 46 48 55 CONECT 48 47 49 197 CONECT 49 48 50 198 CONECT 50 49 51 55 CONECT 51 50 52 199 CONECT 52 51 53 200 CONECT 53 52 54 201 CONECT 54 53 55 202 CONECT 55 54 47 50 CONECT 56 45 57 203 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 121 204 CONECT 60 59 61 205 206 CONECT 61 60 62 207 208 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 209 CONECT 65 64 66 210 211 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 212 CONECT 69 68 70 72 213 CONECT 70 69 71 214 215 CONECT 71 70 216 CONECT 72 69 73 74 CONECT 73 72 CONECT 74 72 75 217 CONECT 75 74 76 81 218 CONECT 76 75 77 219 220 CONECT 77 76 78 221 222 CONECT 78 77 79 80 CONECT 79 78 223 224 CONECT 80 78 CONECT 81 75 82 83 CONECT 82 81 CONECT 83 81 84 225 CONECT 84 83 85 89 226 CONECT 85 84 86 227 228 CONECT 86 85 87 88 229 CONECT 87 86 230 231 232 CONECT 88 86 233 234 235 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 236 CONECT 92 91 93 96 237 CONECT 93 92 94 95 238 CONECT 94 93 239 240 241 CONECT 95 93 242 243 244 CONECT 96 92 97 98 CONECT 97 96 CONECT 98 96 99 245 CONECT 99 98 100 108 246 CONECT 100 99 101 247 248 CONECT 101 100 102 107 CONECT 102 101 103 249 CONECT 103 102 104 250 CONECT 104 103 105 106 CONECT 105 104 251 CONECT 106 104 107 252 CONECT 107 106 101 253 CONECT 108 99 109 110 CONECT 109 108 CONECT 110 108 111 254 CONECT 111 110 112 119 255 CONECT 112 111 113 256 257 CONECT 113 112 114 258 259 CONECT 114 113 115 260 261 CONECT 115 114 116 262 CONECT 116 115 117 118 CONECT 117 116 263 CONECT 118 116 264 265 CONECT 119 111 120 121 CONECT 120 119 CONECT 121 119 59 266 CONECT 122 41 123 124 267 CONECT 123 122 268 269 270 CONECT 124 122 271 272 273 CONECT 125 9 126 127 274 CONECT 126 125 275 276 277 CONECT 127 125 278 279 280 CONECT 128 5 129 130 CONECT 129 128 CONECT 130 128 131 281 CONECT 131 130 132 137 282 CONECT 132 131 133 283 284 CONECT 133 132 134 285 286 CONECT 134 133 135 287 288 CONECT 135 134 136 289 290 CONECT 136 135 291 292 CONECT 137 131 138 139 CONECT 138 137 CONECT 139 137 140 293 CONECT 140 139 141 294 295 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 144 147 CONECT 144 143 145 296 297 CONECT 145 144 146 298 299 CONECT 146 145 147 300 301 CONECT 147 146 148 143 302 CONECT 148 147 149 150 CONECT 149 148 CONECT 150 148 151 154 CONECT 151 150 152 303 304 CONECT 152 151 153 305 306 CONECT 153 152 154 307 308 CONECT 154 153 155 150 309 CONECT 155 154 156 157 CONECT 156 155 CONECT 157 155 310 CONECT 158 1 CONECT 159 1 CONECT 160 1 CONECT 161 2 CONECT 162 2 CONECT 163 3 CONECT 164 4 CONECT 165 4 CONECT 166 4 CONECT 167 5 CONECT 168 6 CONECT 169 9 CONECT 170 10 CONECT 171 13 CONECT 172 14 CONECT 173 14 CONECT 174 16 CONECT 175 16 CONECT 176 18 CONECT 177 21 CONECT 178 22 CONECT 179 22 CONECT 180 23 CONECT 181 24 CONECT 182 27 CONECT 183 28 CONECT 184 28 CONECT 185 30 CONECT 186 32 CONECT 187 33 CONECT 188 34 CONECT 189 37 CONECT 190 37 CONECT 191 38 CONECT 192 41 CONECT 193 42 CONECT 194 45 CONECT 195 46 CONECT 196 46 CONECT 197 48 CONECT 198 49 CONECT 199 51 CONECT 200 52 CONECT 201 53 CONECT 202 54 CONECT 203 56 CONECT 204 59 CONECT 205 60 CONECT 206 60 CONECT 207 61 CONECT 208 61 CONECT 209 64 CONECT 210 65 CONECT 211 65 CONECT 212 68 CONECT 213 69 CONECT 214 70 CONECT 215 70 CONECT 216 71 CONECT 217 74 CONECT 218 75 CONECT 219 76 CONECT 220 76 CONECT 221 77 CONECT 222 77 CONECT 223 79 CONECT 224 79 CONECT 225 83 CONECT 226 84 CONECT 227 85 CONECT 228 85 CONECT 229 86 CONECT 230 87 CONECT 231 87 CONECT 232 87 CONECT 233 88 CONECT 234 88 CONECT 235 88 CONECT 236 91 CONECT 237 92 CONECT 238 93 CONECT 239 94 CONECT 240 94 CONECT 241 94 CONECT 242 95 CONECT 243 95 CONECT 244 95 CONECT 245 98 CONECT 246 99 CONECT 247 100 CONECT 248 100 CONECT 249 102 CONECT 250 103 CONECT 251 105 CONECT 252 106 CONECT 253 107 CONECT 254 110 CONECT 255 111 CONECT 256 112 CONECT 257 112 CONECT 258 113 CONECT 259 113 CONECT 260 114 CONECT 261 114 CONECT 262 115 CONECT 263 117 CONECT 264 118 CONECT 265 118 CONECT 266 121 CONECT 267 122 CONECT 268 123 CONECT 269 123 CONECT 270 123 CONECT 271 124 CONECT 272 124 CONECT 273 124 CONECT 274 125 CONECT 275 126 CONECT 276 126 CONECT 277 126 CONECT 278 127 CONECT 279 127 CONECT 280 127 CONECT 281 130 CONECT 282 131 CONECT 283 132 CONECT 284 132 CONECT 285 133 CONECT 286 133 CONECT 287 134 CONECT 288 134 CONECT 289 135 CONECT 290 135 CONECT 291 136 CONECT 292 136 CONECT 293 139 CONECT 294 140 CONECT 295 140 CONECT 296 144 CONECT 297 144 CONECT 298 145 CONECT 299 145 CONECT 300 146 CONECT 301 146 CONECT 302 147 CONECT 303 151 CONECT 304 151 CONECT 305 152 CONECT 306 152 CONECT 307 153 CONECT 308 153 CONECT 309 154 CONECT 310 157 MASTER 0 0 0 0 0 0 0 0 310 0 632 0 END SMILES for NP0006417 (Lariatin B)[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N(C(=O)C([H])([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C3([H])[H])C([H])([H])O[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])N=C([H])N3[H])C([H])([H])O[H])C([H])([H])C(=O)N([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])N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0006417 (Lariatin B)InChI=1S/C101H153N29O27/c1-11-54(10)83(98(154)119-61(21-14-15-33-102)84(140)112-46-79(139)129-35-17-23-72(129)99(155)130-36-18-24-73(130)100(156)157)128-97(153)82(53(8)9)127-92(148)69(41-75(104)135)122-94(150)71(48-132)124-89(145)68(40-57-43-107-49-113-57)114-78(138)45-111-95(151)80(51(4)5)125-91(147)67(39-56-42-109-60-20-13-12-19-59(56)60)121-87(143)64-30-32-76(136)110-44-77(137)115-70(47-131)93(149)118-63(29-31-74(103)134)86(142)120-65(37-50(2)3)90(146)126-81(52(6)7)96(152)123-66(38-55-25-27-58(133)28-26-55)88(144)116-62(85(141)117-64)22-16-34-108-101(105)106/h12-13,19-20,25-28,42-43,49-54,61-73,80-83,109,131-133H,11,14-18,21-24,29-41,44-48,102H2,1-10H3,(H2,103,134)(H2,104,135)(H,107,113)(H,110,136)(H,111,151)(H,112,140)(H,114,138)(H,115,137)(H,116,144)(H,117,141)(H,118,149)(H,119,154)(H,120,142)(H,121,143)(H,122,150)(H,123,152)(H,124,145)(H,125,147)(H,126,146)(H,127,148)(H,128,153)(H,156,157)(H4,105,106,108)/t54-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,80-,81-,82-,83-/m0/s1 3D Structure for NP0006417 (Lariatin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C101H153N29O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2205.5110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2204.14907 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-1-[(2S)-1-{2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-14-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-1-[(2S)-1-{2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(5S,8S,11S,14S,17S,20S,23S)-20-(3-carbamimidamidopropyl)-8-(2-carbamoylethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-isopropyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octaazacyclohexacosan-23-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylpentanamido]hexanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)C1CCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C101H153N29O27/c1-11-54(10)83(98(154)119-61(21-14-15-33-102)84(140)112-46-79(139)129-35-17-23-72(129)99(155)130-36-18-24-73(130)100(156)157)128-97(153)82(53(8)9)127-92(148)69(41-75(104)135)122-94(150)71(48-132)124-89(145)68(40-57-43-107-49-113-57)114-78(138)45-111-95(151)80(51(4)5)125-91(147)67(39-56-42-109-60-20-13-12-19-59(56)60)121-87(143)64-30-32-76(136)110-44-77(137)115-70(47-131)93(149)118-63(29-31-74(103)134)86(142)120-65(37-50(2)3)90(146)126-81(52(6)7)96(152)123-66(38-55-25-27-58(133)28-26-55)88(144)116-62(85(141)117-64)22-16-34-108-101(105)106/h12-13,19-20,25-28,42-43,49-54,61-73,80-83,109,131-133H,11,14-18,21-24,29-41,44-48,102H2,1-10H3,(H2,103,134)(H2,104,135)(H,107,113)(H,110,136)(H,111,151)(H,112,140)(H,114,138)(H,115,137)(H,116,144)(H,117,141)(H,118,149)(H,119,154)(H,120,142)(H,121,143)(H,122,150)(H,123,152)(H,124,145)(H,125,147)(H,126,146)(H,127,148)(H,128,153)(H,156,157)(H4,105,106,108)/t54-,61-,62-,63-,64?,65-,66-,67-,68-,69-,70-,71-,72-,73-,80-,81-,82-,83-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XDLJQDLRJZFDJV-SLSODTHRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA001848 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442473 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583609 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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