Showing NP-Card for [D-Leu1]microcystin-LR (NP0003583)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:47:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003583 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Leu1]microcystin-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Leu1]microcystin-LR is found in Microcystis. [D-Leu1]microcystin-LR was first documented in 2000 (PMID: 11140597). Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003583 ([D-Leu1]microcystin-LR)
Mrv1652307012117103D
154155 0 0 0 0 999 V2000
6.0196 -6.6202 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 -5.7031 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1069 -4.8044 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 -5.3811 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -3.4610 -1.4036 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 -2.2422 -0.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4529 -2.1732 0.7048 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8913 -2.3818 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7861 -1.3763 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4726 -3.7360 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 -1.5489 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -2.1917 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -0.3554 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 1.0114 -0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9391 1.2925 -0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4095 2.7168 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4494 3.6762 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 2.8180 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 1.4684 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 1.6286 -2.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 1.7528 -2.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 2.5150 -2.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4881 3.9611 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 4.3298 -2.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 4.9922 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 2.1844 -2.9393 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0924 2.7882 -4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 2.6367 -2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 3.5610 -3.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 2.2131 -1.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 2.1747 0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7348 2.9031 0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7935 4.3596 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8228 5.1176 1.3438 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9131 6.4932 0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 7.4382 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 7.2175 2.2322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 8.7418 0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 0.8230 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 0.6207 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -0.2304 0.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -0.3445 1.8996 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5611 -0.8325 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.2680 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 -0.7332 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 -1.9541 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 -0.1392 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1701 -0.4810 -2.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7109 -0.7643 -3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 0.5962 -2.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7479 1.1540 -0.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4656 0.1939 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8019 -0.1433 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4946 -1.0031 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9180 -1.5907 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6060 -1.2770 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9178 -0.4071 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2844 0.0546 -2.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5194 0.7010 -4.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 -1.2478 3.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0736 -0.5558 4.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 -2.5915 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 -3.2893 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -3.1843 2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -2.7904 2.4008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9399 -2.2420 3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -2.1431 4.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 -1.7810 3.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 -4.0675 1.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7364 -3.6782 0.7995 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9318 -4.8065 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 -4.8353 -1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 -5.8164 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -7.2132 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0801 -6.6406 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -7.3445 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 -3.2942 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7820 -1.5944 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 -1.1986 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 -2.9102 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 -2.1496 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6302 -0.3546 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7618 -1.4556 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8389 -1.6464 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8548 -4.5340 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4247 -3.7670 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8774 -3.8867 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -0.4424 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 1.7221 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 1.1659 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 0.6068 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 2.9883 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 3.1041 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 4.2105 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 4.4658 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 3.8512 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 2.5864 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4496 2.0946 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 1.3715 -3.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 2.2206 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 5.5433 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.0714 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 3.7895 -4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 2.1640 -5.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 2.8715 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 1.8612 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 2.8618 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 2.9599 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 2.4457 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 4.4061 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 4.7957 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 4.6721 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 5.0526 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 7.5670 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 6.6868 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 9.4684 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 9.0281 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 -1.1364 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 0.6421 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -1.7011 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 0.6016 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 -2.8347 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 -1.8584 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0117 -2.1890 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 0.7483 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 -1.4261 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5000 0.1956 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4542 -1.3412 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 -1.3158 -3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8118 1.4235 -2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9845 1.6932 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5076 1.9238 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2894 0.2987 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5280 -1.2546 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5019 -2.2732 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1576 -1.7427 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8986 -0.1952 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7401 1.7873 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7256 0.5447 -4.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4376 0.2382 -4.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -1.3438 3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -0.1540 3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 0.3432 4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -1.1926 4.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 -4.0838 3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -2.1009 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -2.1856 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -4.7972 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -4.5402 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -3.3135 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -2.8634 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -7.3199 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -7.9377 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -7.5028 1.1230 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
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16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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31 32 1 0 0 0 0
32 33 1 0 0 0 0
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35 36 2 3 0 0 0
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48 49 1 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
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 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
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 2 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 1 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
13 88 1 0 0 0 0
14 89 1 1 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 6 0 0 0
17 93 1 0 0 0 0
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21 99 1 0 0 0 0
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26102 1 6 0 0 0
27103 1 0 0 0 0
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30106 1 0 0 0 0
31107 1 6 0 0 0
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74154 1 0 0 0 0
M END
3D MOL for NP0003583 ([D-Leu1]microcystin-LR)
RDKit 3D
154155 0 0 0 0 0 0 0 0999 V2000
6.0196 -6.6202 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 -5.7031 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1069 -4.8044 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 -5.3811 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -3.4610 -1.4036 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 -2.2422 -0.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4529 -2.1732 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 -2.3818 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7861 -1.3763 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4726 -3.7360 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 -1.5489 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -2.1917 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -0.3554 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 1.0114 -0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9391 1.2925 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 2.7168 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4494 3.6762 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 2.8180 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 1.4684 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 1.6286 -2.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 1.7528 -2.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 2.5150 -2.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4881 3.9611 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 4.3298 -2.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 4.9922 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 2.1844 -2.9393 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0924 2.7882 -4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 2.6367 -2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 3.5610 -3.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 2.2131 -1.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 2.1747 0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7348 2.9031 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 4.3596 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 5.1176 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 6.4932 0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 7.4382 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 7.2175 2.2322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 8.7418 0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 0.8230 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 0.6207 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -0.2304 0.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -0.3445 1.8996 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5611 -0.8325 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.2680 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 -0.7332 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 -1.9541 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 -0.1392 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1701 -0.4810 -2.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7109 -0.7643 -3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 0.5962 -2.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7479 1.1540 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4656 0.1939 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8019 -0.1433 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4946 -1.0031 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9180 -1.5907 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6060 -1.2770 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9399 -2.2420 3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -2.1431 4.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5446 -7.3445 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7618 -1.4556 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3043 -0.4424 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 1.7221 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 1.1659 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 0.6068 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 2.9883 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 3.1041 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 4.2105 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 4.4658 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 3.8512 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 2.5864 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4496 2.0946 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 1.3715 -3.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 2.2206 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 5.5433 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.0714 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 3.7895 -4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4513 -7.5028 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
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28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
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50 58 1 0
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42 60 1 0
60 61 1 0
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64 65 1 0
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71 73 1 0
73 74 1 0
73 2 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 6
7 79 1 0
7 80 1 0
8 81 1 1
9 82 1 0
9 83 1 0
9 84 1 0
10 85 1 0
10 86 1 0
10 87 1 0
13 88 1 0
14 89 1 1
15 90 1 0
15 91 1 0
16 92 1 6
17 93 1 0
17 94 1 0
17 95 1 0
18 96 1 0
18 97 1 0
18 98 1 0
21 99 1 0
22100 1 1
25101 1 0
26102 1 6
27103 1 0
27104 1 0
27105 1 0
30106 1 0
31107 1 6
32108 1 0
32109 1 0
33110 1 0
33111 1 0
34112 1 0
34113 1 0
37114 1 0
37115 1 0
38116 1 0
38117 1 0
41118 1 0
42119 1 1
43120 1 0
44121 1 0
46122 1 0
46123 1 0
46124 1 0
47125 1 0
48126 1 1
49127 1 0
49128 1 0
49129 1 0
50130 1 6
51131 1 0
51132 1 0
53133 1 0
54134 1 0
55135 1 0
56136 1 0
57137 1 0
59138 1 0
59139 1 0
59140 1 0
60141 1 1
61142 1 0
61143 1 0
61144 1 0
64145 1 0
65146 1 6
68147 1 0
69148 1 0
69149 1 0
70150 1 0
70151 1 0
74152 1 0
74153 1 0
74154 1 0
M END
3D SDF for NP0003583 ([D-Leu1]microcystin-LR)
Mrv1652307012117103D
154155 0 0 0 0 999 V2000
6.0196 -6.6202 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 -5.7031 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1069 -4.8044 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 -5.3811 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -3.4610 -1.4036 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 -2.2422 -0.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4529 -2.1732 0.7048 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8913 -2.3818 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7861 -1.3763 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4726 -3.7360 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 -1.5489 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -2.1917 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -0.3554 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 1.0114 -0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9391 1.2925 -0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4095 2.7168 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4494 3.6762 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 2.8180 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 1.4684 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 1.6286 -2.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 1.7528 -2.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 2.5150 -2.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4881 3.9611 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 4.3298 -2.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 4.9922 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 2.1844 -2.9393 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0924 2.7882 -4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 2.6367 -2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7348 2.9031 0.9888 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7935 4.3596 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8228 5.1176 1.3438 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1542 7.4382 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8823 0.6207 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3954 -0.7332 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 -1.9541 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 -0.1392 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1701 -0.4810 -2.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7109 -0.7643 -3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 0.5962 -2.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7479 1.1540 -0.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4656 0.1939 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8019 -0.1433 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4946 -1.0031 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9701 -1.2478 3.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3942 -3.2893 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -3.1843 2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -2.7904 2.4008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9399 -2.2420 3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -2.1431 4.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 -1.7810 3.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 -4.0675 1.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7364 -3.6782 0.7995 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9318 -4.8065 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 -4.8353 -1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 -5.8164 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -7.2132 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0801 -6.6406 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -7.3445 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7820 -1.5944 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 -1.1986 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0980 -2.1496 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8774 -3.8867 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -0.4424 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 1.7221 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 1.1659 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 0.6068 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 2.9883 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 3.1041 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 4.2105 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 4.4658 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 3.8512 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 2.5864 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4496 2.0946 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 1.3715 -3.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 2.2206 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 5.5433 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.0714 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 3.7895 -4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 2.1640 -5.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 2.8715 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 1.8612 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 2.8618 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 2.9599 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3743 -7.3199 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -7.9377 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -7.5028 1.1230 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
26 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 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 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
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 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
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 2 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 1 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
13 88 1 0 0 0 0
14 89 1 1 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 6 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 1 0 0 0
25101 1 0 0 0 0
26102 1 6 0 0 0
27103 1 0 0 0 0
27104 1 0 0 0 0
27105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 6 0 0 0
32108 1 0 0 0 0
32109 1 0 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
37114 1 0 0 0 0
37115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
41118 1 0 0 0 0
42119 1 1 0 0 0
43120 1 0 0 0 0
44121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 0 0 0 0
48126 1 1 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
50130 1 6 0 0 0
51131 1 0 0 0 0
51132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 0 0 0 0
59138 1 0 0 0 0
59139 1 0 0 0 0
59140 1 0 0 0 0
60141 1 1 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
64145 1 0 0 0 0
65146 1 6 0 0 0
68147 1 0 0 0 0
69148 1 0 0 0 0
69149 1 0 0 0 0
70150 1 0 0 0 0
70151 1 0 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
74154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003583
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([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(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H80N10O12/c1-28(2)24-39-48(68)60-40(25-29(3)4)49(69)61-43(51(72)73)33(8)45(65)57-37(18-15-23-55-52(53)54)47(67)56-36(20-19-30(5)26-31(6)41(74-11)27-35-16-13-12-14-17-35)32(7)44(64)58-38(50(70)71)21-22-42(63)62(10)34(9)46(66)59-39/h12-14,16-17,19-20,26,28-29,31-33,36-41,43H,9,15,18,21-25,27H2,1-8,10-11H3,(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b20-19+,30-26+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+/m0/s1
> <INCHI_KEY>
PYRKYAINAPVHFV-OGPAHFFASA-N
> <FORMULA>
C52H80N10O12
> <MOLECULAR_WEIGHT>
1037.27
> <EXACT_MASS>
1036.595718056
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
112.46775359742745
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
-0.18290865399842363
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.69888731653871
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0868178073380474
> <JCHEM_PKA_STRONGEST_BASIC>
10.826116742546498
> <JCHEM_POLAR_SURFACE_AREA>
343.14
> <JCHEM_REFRACTIVITY>
276.9553000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003583 ([D-Leu1]microcystin-LR)
RDKit 3D
154155 0 0 0 0 0 0 0 0999 V2000
6.0196 -6.6202 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 -5.7031 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1069 -4.8044 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 -5.3811 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -3.4610 -1.4036 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 -2.2422 -0.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4529 -2.1732 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 -2.3818 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7861 -1.3763 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4726 -3.7360 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6724 -1.5489 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -2.1917 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -0.3554 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 1.0114 -0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9391 1.2925 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 2.7168 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4494 3.6762 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 2.8180 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 1.4684 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 1.6286 -2.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 1.7528 -2.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 2.5150 -2.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4881 3.9611 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 4.3298 -2.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 4.9922 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 2.1844 -2.9393 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0924 2.7882 -4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 2.6367 -2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 3.5610 -3.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 2.2131 -1.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 2.1747 0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7348 2.9031 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 4.3596 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 5.1176 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 6.4932 0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 7.4382 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 7.2175 2.2322 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 8.7418 0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 0.8230 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 0.6207 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -0.2304 0.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -0.3445 1.8996 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5611 -0.8325 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.2680 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 -0.7332 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9912 -1.9541 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 -0.1392 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1701 -0.4810 -2.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7109 -0.7643 -3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 0.5962 -2.1672 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7479 1.1540 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4656 0.1939 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8019 -0.1433 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4946 -1.0031 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9180 -1.5907 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6060 -1.2770 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9178 -0.4071 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2844 0.0546 -2.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5194 0.7010 -4.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 -1.2478 3.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0736 -0.5558 4.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 -2.5915 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 -3.2893 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -3.1843 2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -2.7904 2.4008 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9399 -2.2420 3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -2.1431 4.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 -1.7810 3.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 -4.0675 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 -3.6782 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -4.8065 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 -4.8353 -1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 -5.8164 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -7.2132 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0801 -6.6406 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -7.3445 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 -3.2942 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7820 -1.5944 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 -1.1986 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 -2.9102 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 -2.1496 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6302 -0.3546 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7618 -1.4556 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8389 -1.6464 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8548 -4.5340 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4247 -3.7670 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8774 -3.8867 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -0.4424 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 1.7221 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 1.1659 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 0.6068 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 2.9883 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 3.1041 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 4.2105 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 4.4658 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 3.8512 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 2.5864 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4496 2.0946 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 1.3715 -3.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 2.2206 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 5.5433 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 1.0714 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 3.7895 -4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 2.1640 -5.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 2.8715 -4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 1.8612 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 2.8618 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 2.9599 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 2.4457 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 4.4061 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 4.7957 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 4.6721 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 5.0526 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 7.5670 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 6.6868 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 9.4684 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 9.0281 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 -1.1364 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 0.6421 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -1.7011 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6800 0.6016 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 -2.8347 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 -1.8584 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0117 -2.1890 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 0.7483 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 -1.4261 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5000 0.1956 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4542 -1.3412 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 -1.3158 -3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8118 1.4235 -2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9845 1.6932 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5076 1.9238 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2894 0.2987 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5280 -1.2546 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5019 -2.2732 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1576 -1.7427 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8986 -0.1952 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7401 1.7873 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7256 0.5447 -4.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4376 0.2382 -4.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -1.3438 3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -0.1540 3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 0.3432 4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0605 -2.1009 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -2.1856 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -4.7972 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -4.5402 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -3.3135 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -2.8634 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -7.3199 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -7.9377 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -7.5028 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
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69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 6
7 79 1 0
7 80 1 0
8 81 1 1
9 82 1 0
9 83 1 0
9 84 1 0
10 85 1 0
10 86 1 0
10 87 1 0
13 88 1 0
14 89 1 1
15 90 1 0
15 91 1 0
16 92 1 6
17 93 1 0
17 94 1 0
17 95 1 0
18 96 1 0
18 97 1 0
18 98 1 0
21 99 1 0
22100 1 1
25101 1 0
26102 1 6
27103 1 0
27104 1 0
27105 1 0
30106 1 0
31107 1 6
32108 1 0
32109 1 0
33110 1 0
33111 1 0
34112 1 0
34113 1 0
37114 1 0
37115 1 0
38116 1 0
38117 1 0
41118 1 0
42119 1 1
43120 1 0
44121 1 0
46122 1 0
46123 1 0
46124 1 0
47125 1 0
48126 1 1
49127 1 0
49128 1 0
49129 1 0
50130 1 6
51131 1 0
51132 1 0
53133 1 0
54134 1 0
55135 1 0
56136 1 0
57137 1 0
59138 1 0
59139 1 0
59140 1 0
60141 1 1
61142 1 0
61143 1 0
61144 1 0
64145 1 0
65146 1 6
68147 1 0
69148 1 0
69149 1 0
70150 1 0
70151 1 0
74152 1 0
74153 1 0
74154 1 0
M END
PDB for NP0003583 ([D-Leu1]microcystin-LR)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 6.020 -6.620 0.446 0.00 0.00 C+0 HETATM 2 C UNK 0 5.334 -5.703 -0.275 0.00 0.00 C+0 HETATM 3 C UNK 0 6.107 -4.804 -1.077 0.00 0.00 C+0 HETATM 4 O UNK 0 7.159 -5.381 -1.657 0.00 0.00 O+0 HETATM 5 N UNK 0 6.024 -3.461 -1.404 0.00 0.00 N+0 HETATM 6 C UNK 0 5.957 -2.242 -0.678 0.00 0.00 C+0 HETATM 7 C UNK 0 6.453 -2.173 0.705 0.00 0.00 C+0 HETATM 8 C UNK 0 7.891 -2.382 0.979 0.00 0.00 C+0 HETATM 9 C UNK 0 8.786 -1.376 0.268 0.00 0.00 C+0 HETATM 10 C UNK 0 8.473 -3.736 0.768 0.00 0.00 C+0 HETATM 11 C UNK 0 4.672 -1.549 -0.934 0.00 0.00 C+0 HETATM 12 O UNK 0 3.900 -2.192 -1.757 0.00 0.00 O+0 HETATM 13 N UNK 0 4.171 -0.355 -0.452 0.00 0.00 N+0 HETATM 14 C UNK 0 4.578 1.011 -0.672 0.00 0.00 C+0 HETATM 15 C UNK 0 5.939 1.293 -0.117 0.00 0.00 C+0 HETATM 16 C UNK 0 6.410 2.717 -0.318 0.00 0.00 C+0 HETATM 17 C UNK 0 5.449 3.676 0.368 0.00 0.00 C+0 HETATM 18 C UNK 0 7.727 2.818 0.470 0.00 0.00 C+0 HETATM 19 C UNK 0 4.432 1.468 -2.079 0.00 0.00 C+0 HETATM 20 O UNK 0 5.480 1.629 -2.802 0.00 0.00 O+0 HETATM 21 N UNK 0 3.207 1.753 -2.720 0.00 0.00 N+0 HETATM 22 C UNK 0 2.109 2.515 -2.159 0.00 0.00 C+0 HETATM 23 C UNK 0 2.488 3.961 -2.289 0.00 0.00 C+0 HETATM 24 O UNK 0 3.581 4.330 -2.805 0.00 0.00 O+0 HETATM 25 O UNK 0 1.662 4.992 -1.851 0.00 0.00 O+0 HETATM 26 C UNK 0 0.887 2.184 -2.939 0.00 0.00 C+0 HETATM 27 C UNK 0 1.092 2.788 -4.336 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.405 2.637 -2.408 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.951 3.561 -3.126 0.00 0.00 O+0 HETATM 30 N UNK 0 -1.098 2.213 -1.268 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.695 2.175 0.114 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.735 2.903 0.989 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.794 4.360 0.491 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.823 5.118 1.344 0.00 0.00 C+0 HETATM 35 N UNK 0 -2.913 6.493 0.904 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.154 7.438 1.299 0.00 0.00 C+0 HETATM 37 N UNK 0 -1.121 7.218 2.232 0.00 0.00 N+0 HETATM 38 N UNK 0 -2.358 8.742 0.786 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.387 0.823 0.640 0.00 0.00 C+0 HETATM 40 O UNK 0 0.882 0.621 0.837 0.00 0.00 O+0 HETATM 41 N UNK 0 -1.230 -0.230 0.944 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.299 -0.345 1.900 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.561 -0.833 1.292 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.142 -0.268 0.264 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.395 -0.733 -0.357 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.991 -1.954 0.216 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.933 -0.139 -1.371 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.170 -0.481 -2.091 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.711 -0.764 -3.541 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.183 0.596 -2.167 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.748 1.154 -0.918 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.466 0.194 -0.052 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.802 -0.143 -0.304 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.495 -1.003 0.499 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.918 -1.591 1.607 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.606 -1.277 1.878 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.918 -0.407 1.060 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.284 0.055 -2.885 0.00 0.00 O+0 HETATM 59 C UNK 0 -9.519 0.701 -4.073 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.970 -1.248 3.065 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.074 -0.556 4.071 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.492 -2.591 2.678 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.394 -3.289 2.070 0.00 0.00 O+0 HETATM 64 N UNK 0 -0.254 -3.184 2.872 0.00 0.00 N+0 HETATM 65 C UNK 0 1.056 -2.790 2.401 0.00 0.00 C+0 HETATM 66 C UNK 0 1.940 -2.242 3.449 0.00 0.00 C+0 HETATM 67 O UNK 0 1.671 -2.143 4.665 0.00 0.00 O+0 HETATM 68 O UNK 0 3.205 -1.781 3.071 0.00 0.00 O+0 HETATM 69 C UNK 0 1.757 -4.067 1.914 0.00 0.00 C+0 HETATM 70 C UNK 0 2.736 -3.678 0.800 0.00 0.00 C+0 HETATM 71 C UNK 0 2.932 -4.806 -0.147 0.00 0.00 C+0 HETATM 72 O UNK 0 2.059 -4.835 -1.105 0.00 0.00 O+0 HETATM 73 N UNK 0 3.908 -5.816 -0.135 0.00 0.00 N+0 HETATM 74 C UNK 0 3.377 -7.213 0.050 0.00 0.00 C+0 HETATM 75 H UNK 0 7.080 -6.641 0.393 0.00 0.00 H+0 HETATM 76 H UNK 0 5.545 -7.345 1.080 0.00 0.00 H+0 HETATM 77 H UNK 0 5.996 -3.294 -2.491 0.00 0.00 H+0 HETATM 78 H UNK 0 6.782 -1.594 -1.256 0.00 0.00 H+0 HETATM 79 H UNK 0 6.164 -1.199 1.150 0.00 0.00 H+0 HETATM 80 H UNK 0 5.918 -2.910 1.390 0.00 0.00 H+0 HETATM 81 H UNK 0 8.098 -2.150 2.088 0.00 0.00 H+0 HETATM 82 H UNK 0 8.630 -0.355 0.657 0.00 0.00 H+0 HETATM 83 H UNK 0 8.762 -1.456 -0.822 0.00 0.00 H+0 HETATM 84 H UNK 0 9.839 -1.646 0.574 0.00 0.00 H+0 HETATM 85 H UNK 0 7.855 -4.534 1.165 0.00 0.00 H+0 HETATM 86 H UNK 0 9.425 -3.767 1.403 0.00 0.00 H+0 HETATM 87 H UNK 0 8.877 -3.887 -0.256 0.00 0.00 H+0 HETATM 88 H UNK 0 3.304 -0.442 0.202 0.00 0.00 H+0 HETATM 89 H UNK 0 3.892 1.722 -0.101 0.00 0.00 H+0 HETATM 90 H UNK 0 5.922 1.166 1.011 0.00 0.00 H+0 HETATM 91 H UNK 0 6.736 0.607 -0.455 0.00 0.00 H+0 HETATM 92 H UNK 0 6.644 2.988 -1.343 0.00 0.00 H+0 HETATM 93 H UNK 0 4.861 3.104 1.103 0.00 0.00 H+0 HETATM 94 H UNK 0 4.867 4.210 -0.382 0.00 0.00 H+0 HETATM 95 H UNK 0 6.026 4.466 0.934 0.00 0.00 H+0 HETATM 96 H UNK 0 8.130 3.851 0.420 0.00 0.00 H+0 HETATM 97 H UNK 0 7.534 2.586 1.544 0.00 0.00 H+0 HETATM 98 H UNK 0 8.450 2.095 0.070 0.00 0.00 H+0 HETATM 99 H UNK 0 3.088 1.371 -3.691 0.00 0.00 H+0 HETATM 100 H UNK 0 2.067 2.221 -1.087 0.00 0.00 H+0 HETATM 101 H UNK 0 1.124 5.543 -2.506 0.00 0.00 H+0 HETATM 102 H UNK 0 0.895 1.071 -3.103 0.00 0.00 H+0 HETATM 103 H UNK 0 0.573 3.789 -4.386 0.00 0.00 H+0 HETATM 104 H UNK 0 0.572 2.164 -5.087 0.00 0.00 H+0 HETATM 105 H UNK 0 2.144 2.872 -4.617 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.096 1.861 -1.425 0.00 0.00 H+0 HETATM 107 H UNK 0 0.205 2.862 0.250 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.402 2.960 2.039 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.719 2.446 0.953 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.059 4.406 -0.573 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.812 4.796 0.755 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.831 4.672 1.229 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.557 5.053 2.411 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.167 7.567 2.059 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.308 6.687 3.126 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.782 9.468 1.399 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.110 9.028 -0.180 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.077 -1.136 0.387 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.533 0.642 2.396 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.055 -1.701 1.700 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.680 0.602 -0.170 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.321 -2.835 0.062 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.064 -1.858 1.343 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.012 -2.189 -0.103 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.374 0.748 -1.740 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.649 -1.426 -1.777 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.500 0.196 -4.050 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.454 -1.341 -4.090 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.726 -1.316 -3.486 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.812 1.424 -2.857 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.984 1.693 -0.304 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.508 1.924 -1.220 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.289 0.299 -1.162 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.528 -1.255 0.291 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.502 -2.273 2.227 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.158 -1.743 2.748 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.899 -0.195 1.337 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.740 1.787 -3.911 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.726 0.545 -4.827 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.438 0.238 -4.516 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.956 -1.344 3.626 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.162 -0.154 3.584 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.604 0.343 4.487 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.886 -1.193 4.946 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.238 -4.084 3.454 0.00 0.00 H+0 HETATM 146 H UNK 0 1.061 -2.101 1.552 0.00 0.00 H+0 HETATM 147 H UNK 0 4.075 -2.186 3.334 0.00 0.00 H+0 HETATM 148 H UNK 0 1.037 -4.797 1.498 0.00 0.00 H+0 HETATM 149 H UNK 0 2.334 -4.540 2.708 0.00 0.00 H+0 HETATM 150 H UNK 0 3.648 -3.313 1.264 0.00 0.00 H+0 HETATM 151 H UNK 0 2.191 -2.863 0.241 0.00 0.00 H+0 HETATM 152 H UNK 0 2.374 -7.320 -0.389 0.00 0.00 H+0 HETATM 153 H UNK 0 4.017 -7.938 -0.485 0.00 0.00 H+0 HETATM 154 H UNK 0 3.451 -7.503 1.123 0.00 0.00 H+0 CONECT 1 2 75 76 CONECT 2 1 3 73 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 77 CONECT 6 5 7 11 78 CONECT 7 6 8 79 80 CONECT 8 7 9 10 81 CONECT 9 8 82 83 84 CONECT 10 8 85 86 87 CONECT 11 6 12 13 CONECT 12 11 CONECT 13 11 14 88 CONECT 14 13 15 19 89 CONECT 15 14 16 90 91 CONECT 16 15 17 18 92 CONECT 17 16 93 94 95 CONECT 18 16 96 97 98 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 99 CONECT 22 21 23 26 100 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 101 CONECT 26 22 27 28 102 CONECT 27 26 103 104 105 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 106 CONECT 31 30 32 39 107 CONECT 32 31 33 108 109 CONECT 33 32 34 110 111 CONECT 34 33 35 112 113 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 114 115 CONECT 38 36 116 117 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 118 CONECT 42 41 43 60 119 CONECT 43 42 44 120 CONECT 44 43 45 121 CONECT 45 44 46 47 CONECT 46 45 122 123 124 CONECT 47 45 48 125 CONECT 48 47 49 50 126 CONECT 49 48 127 128 129 CONECT 50 48 51 58 130 CONECT 51 50 52 131 132 CONECT 52 51 53 57 CONECT 53 52 54 133 CONECT 54 53 55 134 CONECT 55 54 56 135 CONECT 56 55 57 136 CONECT 57 56 52 137 CONECT 58 50 59 CONECT 59 58 138 139 140 CONECT 60 42 61 62 141 CONECT 61 60 142 143 144 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 145 CONECT 65 64 66 69 146 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 147 CONECT 69 65 70 148 149 CONECT 70 69 71 150 151 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 2 CONECT 74 73 152 153 154 CONECT 75 1 CONECT 76 1 CONECT 77 5 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 8 CONECT 82 9 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 10 CONECT 88 13 CONECT 89 14 CONECT 90 15 CONECT 91 15 CONECT 92 16 CONECT 93 17 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 18 CONECT 98 18 CONECT 99 21 CONECT 100 22 CONECT 101 25 CONECT 102 26 CONECT 103 27 CONECT 104 27 CONECT 105 27 CONECT 106 30 CONECT 107 31 CONECT 108 32 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 37 CONECT 115 37 CONECT 116 38 CONECT 117 38 CONECT 118 41 CONECT 119 42 CONECT 120 43 CONECT 121 44 CONECT 122 46 CONECT 123 46 CONECT 124 46 CONECT 125 47 CONECT 126 48 CONECT 127 49 CONECT 128 49 CONECT 129 49 CONECT 130 50 CONECT 131 51 CONECT 132 51 CONECT 133 53 CONECT 134 54 CONECT 135 55 CONECT 136 56 CONECT 137 57 CONECT 138 59 CONECT 139 59 CONECT 140 59 CONECT 141 60 CONECT 142 61 CONECT 143 61 CONECT 144 61 CONECT 145 64 CONECT 146 65 CONECT 147 68 CONECT 148 69 CONECT 149 69 CONECT 150 70 CONECT 151 70 CONECT 152 74 CONECT 153 74 CONECT 154 74 MASTER 0 0 0 0 0 0 0 0 154 0 310 0 END SMILES for NP0003583 ([D-Leu1]microcystin-LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([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(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0003583 ([D-Leu1]microcystin-LR)InChI=1S/C52H80N10O12/c1-28(2)24-39-48(68)60-40(25-29(3)4)49(69)61-43(51(72)73)33(8)45(65)57-37(18-15-23-55-52(53)54)47(67)56-36(20-19-30(5)26-31(6)41(74-11)27-35-16-13-12-14-17-35)32(7)44(64)58-38(50(70)71)21-22-42(63)62(10)34(9)46(66)59-39/h12-14,16-17,19-20,26,28-29,31-33,36-41,43H,9,15,18,21-25,27H2,1-8,10-11H3,(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b20-19+,30-26+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+/m0/s1 3D Structure for NP0003583 ([D-Leu1]microcystin-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H80N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1037.2700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1036.59572 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H80N10O12/c1-28(2)24-39-48(68)60-40(25-29(3)4)49(69)61-43(51(72)73)33(8)45(65)57-37(18-15-23-55-52(53)54)47(67)56-36(20-19-30(5)26-31(6)41(74-11)27-35-16-13-12-14-17-35)32(7)44(64)58-38(50(70)71)21-22-42(63)62(10)34(9)46(66)59-39/h12-14,16-17,19-20,26,28-29,31-33,36-41,43H,9,15,18,21-25,27H2,1-8,10-11H3,(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b20-19+,30-26+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PYRKYAINAPVHFV-OGPAHFFASA-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 | NPA008369 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 552506 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 636790 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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