Showing NP-Card for Tolaasin B (NP0005343)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:36:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005343 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Tolaasin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Tolaasin B is found in Pseudomonas tolaasii. It was first documented in 2004 (PMID: 15165142). Based on a literature review very few articles have been published on N-{1-[(1-{[(1Z)-1-{[3-(4-aminobutyl)-6-(2-aminoethyl)-5,8,11,14-tetrahydroxy-9-(2-hydroxyethyl)-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-2-({2-[(2-{[2-({2-[(2-{[2-({2-[({1-[(2Z)-2-[(1,3-dihydroxyoctylidene)amino]but-2-enoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)pentanediimidic acid (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005343 (Tolaasin B)Mrv1652307012118023D 300301 0 0 0 0 999 V2000 2.5985 -8.3532 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -7.2874 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -5.9640 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -5.6490 -1.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -6.1043 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -6.8052 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -5.8054 -2.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4622 -6.2880 -1.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -5.4393 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -4.2020 -1.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -5.9610 -1.3738 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5817 -6.7909 -2.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9926 -6.1778 -3.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0146 -5.5118 -4.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 -7.3268 -4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -4.8001 -1.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -4.7097 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 -5.7234 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 -3.6379 0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5861 -2.4172 -0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1334 -2.7058 -1.8454 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1761 -1.4876 -2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9399 -1.4700 -3.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 -0.4940 -2.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 -3.3101 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5035 -2.5743 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4882 -2.1238 1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4440 -2.2948 3.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6896 -0.9366 4.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2413 0.1706 3.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6019 -0.0039 2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 1.6133 3.9863 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1565 2.2771 3.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 2.1609 4.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 1.5009 5.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 2.6899 4.8574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6425 3.8910 5.7193 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2003 4.3750 5.7246 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7411 4.7342 4.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 5.6869 6.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 1.5864 5.4925 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 0.7705 4.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 0.9528 3.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -0.3892 5.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5060 0.1717 6.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0948 0.9176 7.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -1.1872 4.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.7735 3.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 -1.6321 3.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -2.5894 2.2072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5089 -2.1533 0.8923 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.0728 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -0.5429 0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -0.4256 -1.0076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0146 -0.9444 -1.9744 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0315 -0.3696 -3.3285 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1009 -1.0841 -4.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.0890 -3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 0.9981 -0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 1.9502 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 1.5410 -2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 3.4226 -1.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9063 3.8875 -0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1737 3.0830 0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 4.2192 -2.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 4.5845 -3.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 4.2322 -3.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 5.4606 -4.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5336 6.4411 -4.5940 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0912 7.5897 -3.7253 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6249 7.5113 -3.6398 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1848 6.2526 -4.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 6.0902 -4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 7.1043 -4.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 4.9868 -5.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 3.8854 -5.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 2.7952 -6.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 4.9854 -5.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 5.7021 -5.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 6.4607 -6.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 5.5370 -5.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5672 5.8530 -6.7858 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4558 7.1352 -7.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 4.8614 -7.9173 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7517 3.4491 -7.5008 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1208 3.3015 -6.9343 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4399 1.8930 -6.4832 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3577 0.9009 -7.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -4.0174 2.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7534 -4.3906 2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -4.4758 3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5508 2.1884 3.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8162 1.3740 3.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7446 3.6555 3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -2.9581 4.6206 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3309 -2.5800 6.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4986 -4.4720 4.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -6.4980 -3.5399 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5104 -6.2963 -4.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -6.0911 -3.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -5.0489 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -5.5310 1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -3.6314 0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 -2.8165 1.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7964 -2.3584 2.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -2.8238 2.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -1.5177 3.8343 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -1.5859 4.6363 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3758 -2.8546 5.4911 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1174 -2.7511 6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -4.1222 4.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 -0.4581 5.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 -0.6983 6.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 0.7383 5.6598 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 1.8523 4.7134 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6810 2.9549 5.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0357 3.3878 6.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8383 4.4014 7.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 2.2564 4.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 2.5232 5.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 2.3774 3.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 3.1263 1.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3927 4.6052 2.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9050 5.4601 1.0207 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6497 6.8630 1.3741 N 0 0 2 0 0 0 0 0 0 0 0 0 4.9822 2.8422 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 3.6593 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 1.7404 0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 1.4044 -0.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2077 1.2399 -1.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0414 2.4763 -1.5086 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2597 3.6201 -2.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1790 4.8338 -2.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6553 5.1675 -0.7752 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2029 0.1536 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 0.0465 -1.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -0.8059 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 -1.6959 0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0058 -2.3326 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -8.0676 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -9.0745 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -8.9938 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -7.5766 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -4.9985 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 -4.7269 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 -7.3135 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 -6.5446 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -7.6467 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 -7.3472 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8984 -5.5361 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -5.4004 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 -6.0213 -5.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -4.4486 -4.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 -7.8077 -5.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -6.9387 -5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0864 -8.0676 -3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 -4.0610 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -4.0353 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2063 -1.6080 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 -1.9614 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7378 -3.5284 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2426 -2.9563 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7580 -0.7501 -4.6278 H 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0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 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 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 50 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 32 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 28 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 7 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 3101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 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 1 0 0 0 0 109111 1 0 0 0 0 108112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 115119 1 0 0 0 0 119120 2 0 0 0 0 119121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 122126 1 0 0 0 0 126127 2 0 0 0 0 126128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 129135 1 0 0 0 0 135136 2 0 0 0 0 135137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 72 68 1 0 0 0 0 138104 1 0 0 0 0 1140 1 0 0 0 0 1141 1 0 0 0 0 1142 1 0 0 0 0 2143 1 0 0 0 0 4144 1 0 0 0 0 7145 1 6 0 0 0 8146 1 0 0 0 0 11147 1 1 0 0 0 12148 1 0 0 0 0 12149 1 0 0 0 0 13150 1 1 0 0 0 14151 1 0 0 0 0 14152 1 0 0 0 0 14153 1 0 0 0 0 15154 1 0 0 0 0 15155 1 0 0 0 0 15156 1 0 0 0 0 16157 1 0 0 0 0 19158 1 1 0 0 0 20159 1 0 0 0 0 20160 1 0 0 0 0 21161 1 0 0 0 0 21162 1 0 0 0 0 23163 1 0 0 0 0 23164 1 0 0 0 0 25165 1 0 0 0 0 28166 1 1 0 0 0 29167 1 0 0 0 0 32168 1 1 0 0 0 33169 1 0 0 0 0 36170 1 6 0 0 0 37171 1 0 0 0 0 37172 1 0 0 0 0 38173 1 1 0 0 0 39174 1 0 0 0 0 39175 1 0 0 0 0 39176 1 0 0 0 0 40177 1 0 0 0 0 40178 1 0 0 0 0 40179 1 0 0 0 0 41180 1 0 0 0 0 44181 1 1 0 0 0 45182 1 0 0 0 0 45183 1 0 0 0 0 46184 1 0 0 0 0 47185 1 0 0 0 0 50186 1 6 0 0 0 51187 1 0 0 0 0 54188 1 6 0 0 0 55189 1 0 0 0 0 55190 1 0 0 0 0 56191 1 6 0 0 0 57192 1 0 0 0 0 57193 1 0 0 0 0 57194 1 0 0 0 0 58195 1 0 0 0 0 58196 1 0 0 0 0 58197 1 0 0 0 0 59198 1 0 0 0 0 62199 1 1 0 0 0 63200 1 0 0 0 0 63201 1 0 0 0 0 64202 1 0 0 0 0 65203 1 0 0 0 0 68204 1 6 0 0 0 69205 1 0 0 0 0 69206 1 0 0 0 0 70207 1 0 0 0 0 70208 1 0 0 0 0 71209 1 0 0 0 0 71210 1 0 0 0 0 76211 1 0 0 0 0 77212 1 0 0 0 0 77213 1 0 0 0 0 77214 1 0 0 0 0 78215 1 0 0 0 0 81216 1 0 0 0 0 81217 1 0 0 0 0 82218 1 1 0 0 0 83219 1 0 0 0 0 84220 1 0 0 0 0 84221 1 0 0 0 0 85222 1 0 0 0 0 85223 1 0 0 0 0 86224 1 0 0 0 0 86225 1 0 0 0 0 87226 1 0 0 0 0 87227 1 0 0 0 0 88228 1 0 0 0 0 88229 1 0 0 0 0 88230 1 0 0 0 0 89231 1 6 0 0 0 90232 1 0 0 0 0 90233 1 0 0 0 0 90234 1 0 0 0 0 91235 1 0 0 0 0 91236 1 0 0 0 0 91237 1 0 0 0 0 92238 1 6 0 0 0 93239 1 0 0 0 0 93240 1 0 0 0 0 93241 1 0 0 0 0 94242 1 0 0 0 0 94243 1 0 0 0 0 94244 1 0 0 0 0 95245 1 6 0 0 0 96246 1 0 0 0 0 96247 1 0 0 0 0 96248 1 0 0 0 0 97249 1 0 0 0 0 97250 1 0 0 0 0 97251 1 0 0 0 0 98252 1 1 0 0 0 99253 1 0 0 0 0 99254 1 0 0 0 0 99255 1 0 0 0 0 100256 1 0 0 0 0 100257 1 0 0 0 0 100258 1 0 0 0 0 103259 1 0 0 0 0 104260 1 1 0 0 0 107261 1 0 0 0 0 108262 1 6 0 0 0 109263 1 1 0 0 0 110264 1 0 0 0 0 110265 1 0 0 0 0 110266 1 0 0 0 0 111267 1 0 0 0 0 111268 1 0 0 0 0 111269 1 0 0 0 0 114270 1 0 0 0 0 115271 1 6 0 0 0 116272 1 0 0 0 0 116273 1 0 0 0 0 117274 1 0 0 0 0 117275 1 0 0 0 0 118276 1 0 0 0 0 121277 1 0 0 0 0 122278 1 6 0 0 0 123279 1 0 0 0 0 123280 1 0 0 0 0 124281 1 0 0 0 0 124282 1 0 0 0 0 125283 1 0 0 0 0 125284 1 0 0 0 0 128285 1 0 0 0 0 129286 1 6 0 0 0 130287 1 0 0 0 0 130288 1 0 0 0 0 131289 1 0 0 0 0 131290 1 0 0 0 0 132291 1 0 0 0 0 132292 1 0 0 0 0 133293 1 0 0 0 0 133294 1 0 0 0 0 134295 1 0 0 0 0 134296 1 0 0 0 0 138297 1 1 0 0 0 139298 1 0 0 0 0 139299 1 0 0 0 0 139300 1 0 0 0 0 M END > <DATABASE_ID> NP0005343 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[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])O[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C93H161N21O25/c1-21-24-25-29-55(118)43-69(120)97-57(23-3)92(137)114-38-28-31-67(114)85(130)106-65(44-116)83(128)104-63(41-47(6)7)81(126)109-71(50(12)13)89(134)107-66(45-117)84(129)105-64(42-48(8)9)82(127)110-74(53(18)19)90(135)111-72(51(14)15)87(132)100-58(32-33-68(96)119)77(122)103-62(40-46(4)5)80(125)108-70(49(10)11)86(131)98-56(22-2)76(121)113-75-54(20)139-93(138)61(30-26-27-36-94)102-78(123)59(34-37-95)99-79(124)60(35-39-115)101-88(133)73(52(16)17)112-91(75)136/h22-23,46-55,58-67,70-75,115-118H,21,24-45,94-95H2,1-20H3,(H2,96,119)(H,97,120)(H,98,131)(H,99,124)(H,100,132)(H,101,133)(H,102,123)(H,103,122)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,125)(H,109,126)(H,110,127)(H,111,135)(H,112,136)(H,113,121)/b56-22-,57-23-/t54-,55-,58+,59+,60-,61+,62+,63+,64-,65-,66+,67-,70-,71-,72-,73-,74+,75+/m1/s1 > <INCHI_KEY> PNYJYQBTHZMNBL-JJQVKPJSSA-N > <FORMULA> C93H161N21O25 > <MOLECULAR_WEIGHT> 1973.433 > <EXACT_MASS> 1972.197249768 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 300 > <JCHEM_AVERAGE_POLARIZABILITY> 208.90992023115078 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6S,9R,12R,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide > <JCHEM_LOGP> -5.134519653547448 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 10.913877999461521 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.385244901353555 > <JCHEM_PKA_STRONGEST_BASIC> 10.556943368796041 > <JCHEM_POLAR_SURFACE_AREA> 717.3599999999999 > <JCHEM_REFRACTIVITY> 508.97539999999987 > <JCHEM_ROTATABLE_BOND_COUNT> 56 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6S,9R,12R,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005343 (Tolaasin B)RDKit 3D 300301 0 0 0 0 0 0 0 0999 V2000 2.5985 -8.3532 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -7.2874 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -5.9640 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -5.6490 -1.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -6.1043 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -6.8052 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -5.8054 -2.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4622 -6.2880 -1.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -5.4393 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -4.2020 -1.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -5.9610 -1.3738 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5817 -6.7909 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 -6.1778 -3.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0146 -5.5118 -4.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 -7.3268 -4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -4.8001 -1.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -4.7097 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 -5.7234 0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 -3.6379 0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5861 -2.4172 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1334 -2.7058 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1761 -1.4876 -2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9399 -1.4700 -3.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 -0.4940 -2.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 -3.3101 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5035 -2.5743 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4882 -2.1238 1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4440 -2.2948 3.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6896 -0.9366 4.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2413 0.1706 3.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6019 -0.0039 2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 1.6133 3.9863 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1565 2.2771 3.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 2.1609 4.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 1.5009 5.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 2.6899 4.8574 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6425 3.8910 5.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 4.3750 5.7246 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7411 4.7342 4.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 5.6869 6.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 1.5864 5.4925 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 0.7705 4.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 0.9528 3.4608 O 0 0 0 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-0.131 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.804 3.643 -1.013 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.260 4.929 0.114 0.00 0.00 H+0 HETATM 201 H UNK 0 0.185 3.921 -0.341 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.067 2.645 0.903 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.566 4.570 -2.793 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.418 4.910 -5.459 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.447 5.973 -4.183 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.698 6.808 -5.614 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.542 7.508 -2.690 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.435 8.567 -4.137 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.272 7.453 -2.564 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.139 8.387 -4.100 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.688 3.681 -5.551 0.00 0.00 H+0 HETATM 212 H UNK 0 0.730 1.815 -6.071 0.00 0.00 H+0 HETATM 213 H UNK 0 2.235 2.837 -5.819 0.00 0.00 H+0 HETATM 214 H UNK 0 1.242 2.999 -7.302 0.00 0.00 H+0 HETATM 215 H UNK 0 2.715 4.350 -4.387 0.00 0.00 H+0 HETATM 216 H UNK 0 4.889 4.504 -5.285 0.00 0.00 H+0 HETATM 217 H UNK 0 4.938 6.218 -4.800 0.00 0.00 H+0 HETATM 218 H UNK 0 6.654 5.750 -6.438 0.00 0.00 H+0 HETATM 219 H UNK 0 5.946 7.761 -6.679 0.00 0.00 H+0 HETATM 220 H UNK 0 4.448 4.959 -8.382 0.00 0.00 H+0 HETATM 221 H UNK 0 6.175 5.186 -8.707 0.00 0.00 H+0 HETATM 222 H UNK 0 5.646 2.825 -8.438 0.00 0.00 H+0 HETATM 223 H UNK 0 4.984 3.108 -6.755 0.00 0.00 H+0 HETATM 224 H UNK 0 7.169 3.920 -5.993 0.00 0.00 H+0 HETATM 225 H UNK 0 7.890 3.631 -7.661 0.00 0.00 H+0 HETATM 226 H UNK 0 8.448 1.867 -6.053 0.00 0.00 H+0 HETATM 227 H UNK 0 6.748 1.565 -5.674 0.00 0.00 H+0 HETATM 228 H UNK 0 6.338 0.476 -7.737 0.00 0.00 H+0 HETATM 229 H UNK 0 8.084 0.078 -7.340 0.00 0.00 H+0 HETATM 230 H UNK 0 7.724 1.391 -8.533 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.778 -4.643 1.702 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.342 -3.711 1.888 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.129 -4.352 3.551 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.826 -5.452 2.184 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.631 -5.576 3.880 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.258 -4.018 4.657 0.00 0.00 H+0 HETATM 237 H UNK 0 0.319 -4.092 3.854 0.00 0.00 H+0 HETATM 238 H UNK 0 -8.327 2.012 2.081 0.00 0.00 H+0 HETATM 239 H UNK 0 -10.723 1.985 3.311 0.00 0.00 H+0 HETATM 240 H UNK 0 -9.802 1.059 4.516 0.00 0.00 H+0 HETATM 241 H UNK 0 -9.800 0.461 2.802 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.194 4.198 2.629 0.00 0.00 H+0 HETATM 243 H UNK 0 -8.325 3.897 4.427 0.00 0.00 H+0 HETATM 244 H UNK 0 -9.838 3.897 3.392 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.321 -2.673 4.156 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.188 -1.486 6.233 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.255 -2.927 6.554 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.473 -3.117 6.549 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.734 -4.886 5.588 0.00 0.00 H+0 HETATM 250 H UNK 0 -5.490 -4.909 4.335 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.261 -4.766 3.846 0.00 0.00 H+0 HETATM 252 H UNK 0 0.387 -7.596 -3.343 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.784 -5.240 -4.939 0.00 0.00 H+0 HETATM 254 H UNK 0 -1.391 -6.978 -4.776 0.00 0.00 H+0 HETATM 255 H UNK 0 0.114 -6.605 -5.636 0.00 0.00 H+0 HETATM 256 H UNK 0 1.846 -5.001 -4.056 0.00 0.00 H+0 HETATM 257 H UNK 0 2.541 -6.623 -3.438 0.00 0.00 H+0 HETATM 258 H UNK 0 1.814 -6.447 -5.059 0.00 0.00 H+0 HETATM 259 H UNK 0 3.044 -3.167 0.100 0.00 0.00 H+0 HETATM 260 H UNK 0 5.332 -3.525 1.970 0.00 0.00 H+0 HETATM 261 H UNK 0 3.630 -0.674 4.055 0.00 0.00 H+0 HETATM 262 H UNK 0 6.384 -1.661 4.052 0.00 0.00 H+0 HETATM 263 H UNK 0 6.216 -2.775 6.229 0.00 0.00 H+0 HETATM 264 H UNK 0 3.821 -1.689 6.508 0.00 0.00 H+0 HETATM 265 H UNK 0 3.259 -3.269 5.835 0.00 0.00 H+0 HETATM 266 H UNK 0 4.238 -3.216 7.335 0.00 0.00 H+0 HETATM 267 H UNK 0 5.563 -4.950 5.492 0.00 0.00 H+0 HETATM 268 H UNK 0 4.411 -4.345 4.290 0.00 0.00 H+0 HETATM 269 H UNK 0 6.245 -4.221 4.029 0.00 0.00 H+0 HETATM 270 H UNK 0 4.227 0.913 6.505 0.00 0.00 H+0 HETATM 271 H UNK 0 5.492 1.595 3.811 0.00 0.00 H+0 HETATM 272 H UNK 0 6.690 2.558 5.729 0.00 0.00 H+0 HETATM 273 H UNK 0 5.921 3.812 4.766 0.00 0.00 H+0 HETATM 274 H UNK 0 4.046 3.827 6.603 0.00 0.00 H+0 HETATM 275 H UNK 0 5.098 2.527 7.400 0.00 0.00 H+0 HETATM 276 H UNK 0 5.278 4.856 8.012 0.00 0.00 H+0 HETATM 277 H UNK 0 2.126 1.851 2.805 0.00 0.00 H+0 HETATM 278 H UNK 0 3.003 2.903 0.952 0.00 0.00 H+0 HETATM 279 H UNK 0 2.353 4.881 2.387 0.00 0.00 H+0 HETATM 280 H UNK 0 3.991 4.861 3.047 0.00 0.00 H+0 HETATM 281 H UNK 0 3.437 5.281 0.041 0.00 0.00 H+0 HETATM 282 H UNK 0 4.999 5.409 0.859 0.00 0.00 H+0 HETATM 283 H UNK 0 2.713 7.148 1.043 0.00 0.00 H+0 HETATM 284 H UNK 0 4.412 7.476 0.961 0.00 0.00 H+0 HETATM 285 H UNK 0 6.177 1.155 1.239 0.00 0.00 H+0 HETATM 286 H UNK 0 4.367 2.204 -0.984 0.00 0.00 H+0 HETATM 287 H UNK 0 6.806 0.382 -1.021 0.00 0.00 H+0 HETATM 288 H UNK 0 5.800 1.013 -2.448 0.00 0.00 H+0 HETATM 289 H UNK 0 7.569 2.709 -0.558 0.00 0.00 H+0 HETATM 290 H UNK 0 7.869 2.256 -2.241 0.00 0.00 H+0 HETATM 291 H UNK 0 5.959 3.360 -3.080 0.00 0.00 H+0 HETATM 292 H UNK 0 5.337 3.854 -1.476 0.00 0.00 H+0 HETATM 293 H UNK 0 8.062 4.528 -2.719 0.00 0.00 H+0 HETATM 294 H UNK 0 6.701 5.706 -2.538 0.00 0.00 H+0 HETATM 295 H UNK 0 8.497 4.577 -0.557 0.00 0.00 H+0 HETATM 296 H UNK 0 7.946 6.167 -0.705 0.00 0.00 H+0 HETATM 297 H UNK 0 5.733 -1.104 1.552 0.00 0.00 H+0 HETATM 298 H UNK 0 5.811 -1.956 -1.237 0.00 0.00 H+0 HETATM 299 H UNK 0 7.073 -2.069 0.020 0.00 0.00 H+0 HETATM 300 H UNK 0 5.980 -3.438 -0.220 0.00 0.00 H+0 CONECT 1 2 140 141 142 CONECT 2 1 3 143 CONECT 3 2 4 101 CONECT 4 3 5 144 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 98 145 CONECT 8 7 9 146 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 147 CONECT 12 11 13 148 149 CONECT 13 12 14 15 150 CONECT 14 13 151 152 153 CONECT 15 13 154 155 156 CONECT 16 11 17 157 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 25 158 CONECT 20 19 21 159 160 CONECT 21 20 22 161 162 CONECT 22 21 23 24 CONECT 23 22 163 164 CONECT 24 22 CONECT 25 19 26 165 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 95 166 CONECT 29 28 30 167 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 92 168 CONECT 33 32 34 169 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 170 CONECT 37 36 38 171 172 CONECT 38 37 39 40 173 CONECT 39 38 174 175 176 CONECT 40 38 177 178 179 CONECT 41 36 42 180 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 47 181 CONECT 45 44 46 182 183 CONECT 46 45 184 CONECT 47 44 48 185 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 89 186 CONECT 51 50 52 187 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 188 CONECT 55 54 56 189 190 CONECT 56 55 57 58 191 CONECT 57 56 192 193 194 CONECT 58 56 195 196 197 CONECT 59 54 60 198 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 65 199 CONECT 63 62 64 200 201 CONECT 64 63 202 CONECT 65 62 66 203 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 204 CONECT 69 68 70 205 206 CONECT 70 69 71 207 208 CONECT 71 70 72 209 210 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 78 CONECT 76 75 77 211 CONECT 77 76 212 213 214 CONECT 78 75 79 215 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 216 217 CONECT 82 81 83 84 218 CONECT 83 82 219 CONECT 84 82 85 220 221 CONECT 85 84 86 222 223 CONECT 86 85 87 224 225 CONECT 87 86 88 226 227 CONECT 88 87 228 229 230 CONECT 89 50 90 91 231 CONECT 90 89 232 233 234 CONECT 91 89 235 236 237 CONECT 92 32 93 94 238 CONECT 93 92 239 240 241 CONECT 94 92 242 243 244 CONECT 95 28 96 97 245 CONECT 96 95 246 247 248 CONECT 97 95 249 250 251 CONECT 98 7 99 100 252 CONECT 99 98 253 254 255 CONECT 100 98 256 257 258 CONECT 101 3 102 103 CONECT 102 101 CONECT 103 101 104 259 CONECT 104 103 105 138 260 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 261 CONECT 108 107 109 112 262 CONECT 109 108 110 111 263 CONECT 110 109 264 265 266 CONECT 111 109 267 268 269 CONECT 112 108 113 114 CONECT 113 112 CONECT 114 112 115 270 CONECT 115 114 116 119 271 CONECT 116 115 117 272 273 CONECT 117 116 118 274 275 CONECT 118 117 276 CONECT 119 115 120 121 CONECT 120 119 CONECT 121 119 122 277 CONECT 122 121 123 126 278 CONECT 123 122 124 279 280 CONECT 124 123 125 281 282 CONECT 125 124 283 284 CONECT 126 122 127 128 CONECT 127 126 CONECT 128 126 129 285 CONECT 129 128 130 135 286 CONECT 130 129 131 287 288 CONECT 131 130 132 289 290 CONECT 132 131 133 291 292 CONECT 133 132 134 293 294 CONECT 134 133 295 296 CONECT 135 129 136 137 CONECT 136 135 CONECT 137 135 138 CONECT 138 137 139 104 297 CONECT 139 138 298 299 300 CONECT 140 1 CONECT 141 1 CONECT 142 1 CONECT 143 2 CONECT 144 4 CONECT 145 7 CONECT 146 8 CONECT 147 11 CONECT 148 12 CONECT 149 12 CONECT 150 13 CONECT 151 14 CONECT 152 14 CONECT 153 14 CONECT 154 15 CONECT 155 15 CONECT 156 15 CONECT 157 16 CONECT 158 19 CONECT 159 20 CONECT 160 20 CONECT 161 21 CONECT 162 21 CONECT 163 23 CONECT 164 23 CONECT 165 25 CONECT 166 28 CONECT 167 29 CONECT 168 32 CONECT 169 33 CONECT 170 36 CONECT 171 37 CONECT 172 37 CONECT 173 38 CONECT 174 39 CONECT 175 39 CONECT 176 39 CONECT 177 40 CONECT 178 40 CONECT 179 40 CONECT 180 41 CONECT 181 44 CONECT 182 45 CONECT 183 45 CONECT 184 46 CONECT 185 47 CONECT 186 50 CONECT 187 51 CONECT 188 54 CONECT 189 55 CONECT 190 55 CONECT 191 56 CONECT 192 57 CONECT 193 57 CONECT 194 57 CONECT 195 58 CONECT 196 58 CONECT 197 58 CONECT 198 59 CONECT 199 62 CONECT 200 63 CONECT 201 63 CONECT 202 64 CONECT 203 65 CONECT 204 68 CONECT 205 69 CONECT 206 69 CONECT 207 70 CONECT 208 70 CONECT 209 71 CONECT 210 71 CONECT 211 76 CONECT 212 77 CONECT 213 77 CONECT 214 77 CONECT 215 78 CONECT 216 81 CONECT 217 81 CONECT 218 82 CONECT 219 83 CONECT 220 84 CONECT 221 84 CONECT 222 85 CONECT 223 85 CONECT 224 86 CONECT 225 86 CONECT 226 87 CONECT 227 87 CONECT 228 88 CONECT 229 88 CONECT 230 88 CONECT 231 89 CONECT 232 90 CONECT 233 90 CONECT 234 90 CONECT 235 91 CONECT 236 91 CONECT 237 91 CONECT 238 92 CONECT 239 93 CONECT 240 93 CONECT 241 93 CONECT 242 94 CONECT 243 94 CONECT 244 94 CONECT 245 95 CONECT 246 96 CONECT 247 96 CONECT 248 96 CONECT 249 97 CONECT 250 97 CONECT 251 97 CONECT 252 98 CONECT 253 99 CONECT 254 99 CONECT 255 99 CONECT 256 100 CONECT 257 100 CONECT 258 100 CONECT 259 103 CONECT 260 104 CONECT 261 107 CONECT 262 108 CONECT 263 109 CONECT 264 110 CONECT 265 110 CONECT 266 110 CONECT 267 111 CONECT 268 111 CONECT 269 111 CONECT 270 114 CONECT 271 115 CONECT 272 116 CONECT 273 116 CONECT 274 117 CONECT 275 117 CONECT 276 118 CONECT 277 121 CONECT 278 122 CONECT 279 123 CONECT 280 123 CONECT 281 124 CONECT 282 124 CONECT 283 125 CONECT 284 125 CONECT 285 128 CONECT 286 129 CONECT 287 130 CONECT 288 130 CONECT 289 131 CONECT 290 131 CONECT 291 132 CONECT 292 132 CONECT 293 133 CONECT 294 133 CONECT 295 134 CONECT 296 134 CONECT 297 138 CONECT 298 139 CONECT 299 139 CONECT 300 139 MASTER 0 0 0 0 0 0 0 0 300 0 602 0 END SMILES for NP0005343 (Tolaasin B)[H]OC([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\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])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[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])O[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005343 (Tolaasin B)InChI=1S/C93H161N21O25/c1-21-24-25-29-55(118)43-69(120)97-57(23-3)92(137)114-38-28-31-67(114)85(130)106-65(44-116)83(128)104-63(41-47(6)7)81(126)109-71(50(12)13)89(134)107-66(45-117)84(129)105-64(42-48(8)9)82(127)110-74(53(18)19)90(135)111-72(51(14)15)87(132)100-58(32-33-68(96)119)77(122)103-62(40-46(4)5)80(125)108-70(49(10)11)86(131)98-56(22-2)76(121)113-75-54(20)139-93(138)61(30-26-27-36-94)102-78(123)59(34-37-95)99-79(124)60(35-39-115)101-88(133)73(52(16)17)112-91(75)136/h22-23,46-55,58-67,70-75,115-118H,21,24-45,94-95H2,1-20H3,(H2,96,119)(H,97,120)(H,98,131)(H,99,124)(H,100,132)(H,101,133)(H,102,123)(H,103,122)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,125)(H,109,126)(H,110,127)(H,111,135)(H,112,136)(H,113,121)/b56-22-,57-23-/t54-,55-,58+,59+,60-,61+,62+,63+,64-,65-,66+,67-,70-,71-,72-,73-,74+,75+/m1/s1 3D Structure for NP0005343 (Tolaasin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C93H161N21O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1973.4330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1972.19725 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6S,9R,12R,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6S,9R,12R,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCC(O)CC(=O)N\C(=C/C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N\C(=C/C)C(=O)NC1C(C)OC(=O)C(CCCCN)NC(=O)C(CCN)NC(=O)C(CCO)NC(=O)C(NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C93H161N21O25/c1-21-24-25-29-55(118)43-69(120)97-57(23-3)92(137)114-38-28-31-67(114)85(130)106-65(44-116)83(128)104-63(41-47(6)7)81(126)109-71(50(12)13)89(134)107-66(45-117)84(129)105-64(42-48(8)9)82(127)110-74(53(18)19)90(135)111-72(51(14)15)87(132)100-58(32-33-68(96)119)77(122)103-62(40-46(4)5)80(125)108-70(49(10)11)86(131)98-56(22-2)76(121)113-75-54(20)139-93(138)61(30-26-27-36-94)102-78(123)59(34-37-95)99-79(124)60(35-39-115)101-88(133)73(52(16)17)112-91(75)136/h22-23,46-55,58-67,70-75,115-118H,21,24-45,94-95H2,1-20H3,(H2,96,119)(H,97,120)(H,98,131)(H,99,124)(H,100,132)(H,101,133)(H,102,123)(H,103,122)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,125)(H,109,126)(H,110,127)(H,111,135)(H,112,136)(H,113,121)/b56-22-,57-23- | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PNYJYQBTHZMNBL-JJQVKPJSSA-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 | NPA011928 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444220 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586420 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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