Showing NP-Card for [D-MeO-Glu6]MC-LR (NP0005124)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:27:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005124 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-MeO-Glu6]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-MeO-Glu6]MC-LR is found in Anabaena. 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]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005124 ([D-MeO-Glu6]MC-LR)
Mrv1652307012118003D
148149 0 0 0 0 999 V2000
-6.0509 -6.4945 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -5.2191 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 -4.5523 2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 -5.3087 3.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 -3.2374 2.7847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -1.9995 2.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1141 -1.0550 3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4199 -1.4187 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3049 -2.2231 0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5156 -0.0595 0.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 0.8067 0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6627 1.0402 -0.9406 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9463 1.6560 -1.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2892 2.9923 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 1.7420 -2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 1.9781 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0371 1.9749 2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 3.0486 1.2859 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 4.0107 0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0704 5.2248 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8000 5.2721 1.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 6.2235 -0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 4.5267 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3628 4.6534 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 3.8510 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 4.3641 2.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 2.7409 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 1.5560 -0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9819 1.3723 -1.4186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3328 1.5103 -2.0672 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0129 2.8189 -2.0977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3606 3.4622 -0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 4.7174 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 5.7063 -1.6937 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 5.1861 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 0.3946 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 0.5758 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -0.7385 0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -1.0550 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2365 -0.0060 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 0.0408 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 1.0215 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 2.1248 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.9149 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 1.8706 -0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8491 2.4564 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8599 1.0620 0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1027 1.8779 0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2786 1.0198 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6239 0.7242 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7209 -0.0750 2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5088 -0.6057 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1797 -0.3219 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0801 0.4787 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0778 0.1121 -0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0611 -1.1842 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5935 -2.3473 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5300 -3.2016 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -3.0428 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -2.5515 2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 -4.1838 1.0732 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -4.3973 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3888 -5.5849 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -6.2826 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -5.9298 -2.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -7.0819 -2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -4.6517 -0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7871 -4.1119 0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0863 -3.8623 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 -2.9480 -1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 -4.6107 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 -4.7557 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -7.0282 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1186 -6.9840 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 -3.0293 3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 -2.0607 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 -1.6834 4.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -0.2180 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1351 -0.7538 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4709 0.4137 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 0.1588 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -0.0182 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 1.4277 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7626 0.8943 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7454 3.7706 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3953 3.1782 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0948 3.1946 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3295 0.9650 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9997 1.7382 -3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5428 2.7287 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 3.2225 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4674 3.6618 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 6.7560 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 5.6232 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 4.5235 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 5.6876 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 3.9962 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 2.8100 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 1.5252 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 1.9983 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3496 0.3169 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 0.6860 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 1.1781 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 2.6563 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 3.5492 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 5.5534 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 6.5826 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 5.3005 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 5.4152 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -1.6756 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -1.3524 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 0.7433 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 -0.7419 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 3.0986 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 2.1965 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 2.0241 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6092 0.1058 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 2.7061 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8507 2.5724 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2854 3.4737 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 1.7732 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7123 0.5227 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9962 2.6174 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3898 2.4577 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0388 1.1143 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9915 -0.3058 3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3674 -1.2308 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8127 -0.7508 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8534 0.6812 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 -1.8798 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0794 -1.3884 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8500 -1.2553 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -2.1378 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -4.2041 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 -3.2066 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -2.8289 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -4.9599 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -3.5410 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 -7.0200 -3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -7.9633 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -7.0579 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 -5.7480 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 -4.2367 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 -4.9245 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -3.2477 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7706 -3.7887 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 -4.8341 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9295 -5.5560 -1.0744 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
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
11 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 3 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
28 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
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41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
39 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 2 1 0 0 0 0
54 49 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
5 75 1 0 0 0 0
6 76 1 6 0 0 0
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7 78 1 0 0 0 0
7 79 1 0 0 0 0
10 80 1 0 0 0 0
11 81 1 6 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
13 84 1 6 0 0 0
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15 89 1 0 0 0 0
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18 91 1 0 0 0 0
19 92 1 6 0 0 0
22 93 1 0 0 0 0
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24 97 1 0 0 0 0
27 98 1 0 0 0 0
28 99 1 6 0 0 0
29100 1 0 0 0 0
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30102 1 0 0 0 0
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38110 1 0 0 0 0
39111 1 6 0 0 0
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M END
3D MOL for NP0005124 ([D-MeO-Glu6]MC-LR)
RDKit 3D
148149 0 0 0 0 0 0 0 0999 V2000
-6.0509 -6.4945 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -5.2191 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 -4.5523 2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 -5.3087 3.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 -3.2374 2.7847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -1.9995 2.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1141 -1.0550 3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4199 -1.4187 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3049 -2.2231 0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5156 -0.0595 0.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 0.8067 0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6627 1.0402 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 1.6560 -1.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2892 2.9923 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 1.7420 -2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 1.9781 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0371 1.9749 2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 3.0486 1.2859 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 4.0107 0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0704 5.2248 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8000 5.2721 1.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 6.2235 -0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 4.5267 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3628 4.6534 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 3.8510 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 4.3641 2.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 2.7409 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 1.5560 -0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9819 1.3723 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 1.5103 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 2.8189 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 3.4622 -0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 4.7174 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 5.7063 -1.6937 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 5.1861 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 0.3946 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 0.5758 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -0.7385 0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -1.0550 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2365 -0.0060 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 0.0408 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 1.0215 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 2.1248 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.9149 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 1.8706 -0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8491 2.4564 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8599 1.0620 0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1027 1.8779 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2786 1.0198 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6239 0.7242 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7209 -0.0750 2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5088 -0.6057 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1797 -0.3219 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0801 0.4787 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0778 0.1121 -0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0611 -1.1842 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5935 -2.3473 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5300 -3.2016 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -3.0428 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -2.5515 2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 -4.1838 1.0732 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -4.3973 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3888 -5.5849 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -6.2826 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -5.9298 -2.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8483 6.5826 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 5.3005 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1224 2.0241 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6092 0.1058 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8507 2.5724 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2854 3.4737 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 1.7732 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1370 -2.1378 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
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3 5 1 0
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6 8 1 0
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8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
11 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
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20 22 1 0
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23 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
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29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 3
33 34 1 0
33 35 1 0
28 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
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41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
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67 68 1 0
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71 2 1 0
54 49 1 0
1 73 1 0
1 74 1 0
5 75 1 0
6 76 1 6
7 77 1 0
7 78 1 0
7 79 1 0
10 80 1 0
11 81 1 6
12 82 1 0
12 83 1 0
13 84 1 6
14 85 1 0
14 86 1 0
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15 88 1 0
15 89 1 0
15 90 1 0
18 91 1 0
19 92 1 6
22 93 1 0
23 94 1 1
24 95 1 0
24 96 1 0
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27 98 1 0
28 99 1 6
29100 1 0
29101 1 0
30102 1 0
30103 1 0
31104 1 0
31105 1 0
34106 1 0
34107 1 0
35108 1 0
35109 1 0
38110 1 0
39111 1 6
40112 1 0
41113 1 0
43114 1 0
43115 1 0
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45118 1 1
46119 1 0
46120 1 0
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68145 1 0
72146 1 0
72147 1 0
72148 1 0
M END
3D SDF for NP0005124 ([D-MeO-Glu6]MC-LR)
Mrv1652307012118003D
148149 0 0 0 0 999 V2000
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-5.0704 5.2248 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8599 1.0620 0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1027 1.8779 0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2786 1.0198 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6239 0.7242 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 2 1 0 0 0 0
54 49 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
5 75 1 0 0 0 0
6 76 1 6 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
10 80 1 0 0 0 0
11 81 1 6 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
13 84 1 6 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
14 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 6 0 0 0
22 93 1 0 0 0 0
23 94 1 1 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
24 97 1 0 0 0 0
27 98 1 0 0 0 0
28 99 1 6 0 0 0
29100 1 0 0 0 0
29101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
31104 1 0 0 0 0
31105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 6 0 0 0
40112 1 0 0 0 0
41113 1 0 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 1 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 1 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 0 0 0 0
54129 1 0 0 0 0
56130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 1 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
61137 1 0 0 0 0
62138 1 6 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005124
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([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])C([H])([H])[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@@]1([H])C([H])([H])[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])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1
> <INCHI_KEY>
PONFOSATPJORFV-AFQNMZSJSA-N
> <FORMULA>
C50H76N10O12
> <MOLECULAR_WEIGHT>
1009.216
> <EXACT_MASS>
1008.564417927
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
107.96154528895687
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <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]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <ALOGPS_LOGP>
1.79
> <JCHEM_LOGP>
-0.9890387428766262
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.805911900616895
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5182844434136995
> <JCHEM_PKA_STRONGEST_BASIC>
11.808785104203956
> <JCHEM_POLAR_SURFACE_AREA>
332.14
> <JCHEM_REFRACTIVITY>
268.05080000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.23e-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]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005124 ([D-MeO-Glu6]MC-LR)
RDKit 3D
148149 0 0 0 0 0 0 0 0999 V2000
-6.0509 -6.4945 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -5.2191 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 -4.5523 2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 -5.3087 3.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 -3.2374 2.7847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -1.9995 2.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1141 -1.0550 3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4199 -1.4187 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3049 -2.2231 0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5156 -0.0595 0.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 0.8067 0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6627 1.0402 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 1.6560 -1.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2892 2.9923 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 1.7420 -2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 1.9781 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0371 1.9749 2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 3.0486 1.2859 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 4.0107 0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0704 5.2248 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8000 5.2721 1.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 6.2235 -0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 4.5267 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3628 4.6534 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 3.8510 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 4.3641 2.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 2.7409 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 1.5560 -0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9819 1.3723 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 1.5103 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 2.8189 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 3.4622 -0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 4.7174 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 5.7063 -1.6937 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 5.1861 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 0.3946 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 0.5758 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -0.7385 0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -1.0550 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2365 -0.0060 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 0.0408 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 1.0215 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 2.1248 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.9149 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 1.8706 -0.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8491 2.4564 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8599 1.0620 0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1027 1.8779 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2786 1.0198 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6239 0.7242 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7209 -0.0750 2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5088 -0.6057 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1797 -0.3219 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0801 0.4787 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0778 0.1121 -0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0611 -1.1842 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5935 -2.3473 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5300 -3.2016 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -3.0428 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -2.5515 2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 -4.1838 1.0732 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -4.3973 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3888 -5.5849 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -6.2826 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -5.9298 -2.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 -7.0819 -2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -4.6517 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 -4.1119 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -3.8623 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 -2.9480 -1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 -4.6107 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 -4.7557 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -7.0282 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1186 -6.9840 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 -3.0293 3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 -2.0607 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 -1.6834 4.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -0.2180 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1351 -0.7538 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4709 0.4137 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 0.1588 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -0.0182 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 1.4277 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7626 0.8943 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7454 3.7706 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3953 3.1782 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0948 3.1946 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3295 0.9650 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9997 1.7382 -3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5428 2.7287 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 3.2225 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4674 3.6618 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 6.7560 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 5.6232 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 4.5235 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 5.6876 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 3.9962 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 2.8100 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 1.5252 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 1.9983 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3496 0.3169 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 0.6860 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 1.1781 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 2.6563 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 3.5492 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 5.5534 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 6.5826 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 5.3005 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 5.4152 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -1.6756 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -1.3524 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 0.7433 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 -0.7419 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 3.0986 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 2.1965 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 2.0241 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6092 0.1058 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 2.7061 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8507 2.5724 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2854 3.4737 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 1.7732 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7123 0.5227 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9962 2.6174 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3898 2.4577 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0388 1.1143 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9915 -0.3058 3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3674 -1.2308 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8127 -0.7508 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8534 0.6812 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 -1.8798 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0794 -1.3884 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8500 -1.2553 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -2.1378 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -4.2041 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 -3.2066 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -2.8289 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -4.9599 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -3.5410 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 -7.0200 -3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -7.9633 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -7.0579 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 -5.7480 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 -4.2367 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 -4.9245 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -3.2477 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7706 -3.7887 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 -4.8341 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9295 -5.5560 -1.0744 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
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
11 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
19 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 3
33 34 1 0
33 35 1 0
28 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
62 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
71 2 1 0
54 49 1 0
1 73 1 0
1 74 1 0
5 75 1 0
6 76 1 6
7 77 1 0
7 78 1 0
7 79 1 0
10 80 1 0
11 81 1 6
12 82 1 0
12 83 1 0
13 84 1 6
14 85 1 0
14 86 1 0
14 87 1 0
15 88 1 0
15 89 1 0
15 90 1 0
18 91 1 0
19 92 1 6
22 93 1 0
23 94 1 1
24 95 1 0
24 96 1 0
24 97 1 0
27 98 1 0
28 99 1 6
29100 1 0
29101 1 0
30102 1 0
30103 1 0
31104 1 0
31105 1 0
34106 1 0
34107 1 0
35108 1 0
35109 1 0
38110 1 0
39111 1 6
40112 1 0
41113 1 0
43114 1 0
43115 1 0
43116 1 0
44117 1 0
45118 1 1
46119 1 0
46120 1 0
46121 1 0
47122 1 1
48123 1 0
48124 1 0
50125 1 0
51126 1 0
52127 1 0
53128 1 0
54129 1 0
56130 1 0
56131 1 0
56132 1 0
57133 1 1
58134 1 0
58135 1 0
58136 1 0
61137 1 0
62138 1 6
66139 1 0
66140 1 0
66141 1 0
67142 1 0
67143 1 0
68144 1 0
68145 1 0
72146 1 0
72147 1 0
72148 1 0
M END
PDB for NP0005124 ([D-MeO-Glu6]MC-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 -6.051 -6.495 1.058 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.621 -5.219 1.119 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.542 -4.552 2.424 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.118 -5.309 3.376 0.00 0.00 O+0 HETATM 5 N UNK 0 -5.856 -3.237 2.785 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.369 -2.000 2.203 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.114 -1.055 3.405 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.420 -1.419 1.329 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.305 -2.223 0.863 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.516 -0.060 0.979 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.457 0.807 0.521 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.663 1.040 -0.941 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.946 1.656 -1.345 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.289 2.992 -0.827 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.942 1.742 -2.880 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.248 1.978 1.381 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.037 1.975 2.403 0.00 0.00 O+0 HETATM 18 N UNK 0 -4.378 3.049 1.286 0.00 0.00 N+0 HETATM 19 C UNK 0 -4.194 4.011 0.228 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.070 5.225 0.447 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.800 5.272 1.451 0.00 0.00 O+0 HETATM 22 O UNK 0 -5.000 6.223 -0.508 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.780 4.527 0.133 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.363 4.653 -1.318 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.807 3.851 0.996 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.695 4.364 2.201 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.990 2.741 0.708 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.238 1.556 -0.013 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.982 1.372 -1.419 0.00 0.00 C+0 HETATM 30 C UNK 0 0.333 1.510 -2.067 0.00 0.00 C+0 HETATM 31 C UNK 0 1.013 2.819 -2.098 0.00 0.00 C+0 HETATM 32 N UNK 0 1.361 3.462 -0.899 0.00 0.00 N+0 HETATM 33 C UNK 0 1.492 4.717 -0.704 0.00 0.00 C+0 HETATM 34 N UNK 0 1.303 5.706 -1.694 0.00 0.00 N+0 HETATM 35 N UNK 0 1.858 5.186 0.605 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.846 0.395 0.874 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.333 0.576 2.055 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.122 -0.739 0.664 0.00 0.00 N+0 HETATM 39 C UNK 0 1.279 -1.055 0.525 0.00 0.00 C+0 HETATM 40 C UNK 0 2.236 -0.006 0.797 0.00 0.00 C+0 HETATM 41 C UNK 0 3.372 0.041 0.139 0.00 0.00 C+0 HETATM 42 C UNK 0 4.431 1.022 0.297 0.00 0.00 C+0 HETATM 43 C UNK 0 4.374 2.125 1.258 0.00 0.00 C+0 HETATM 44 C UNK 0 5.509 0.915 -0.460 0.00 0.00 C+0 HETATM 45 C UNK 0 6.630 1.871 -0.355 0.00 0.00 C+0 HETATM 46 C UNK 0 6.849 2.456 -1.738 0.00 0.00 C+0 HETATM 47 C UNK 0 7.860 1.062 0.013 0.00 0.00 C+0 HETATM 48 C UNK 0 9.103 1.878 0.167 0.00 0.00 C+0 HETATM 49 C UNK 0 10.279 1.020 0.522 0.00 0.00 C+0 HETATM 50 C UNK 0 10.624 0.724 1.831 0.00 0.00 C+0 HETATM 51 C UNK 0 11.721 -0.075 2.114 0.00 0.00 C+0 HETATM 52 C UNK 0 12.509 -0.606 1.121 0.00 0.00 C+0 HETATM 53 C UNK 0 12.180 -0.322 -0.198 0.00 0.00 C+0 HETATM 54 C UNK 0 11.080 0.479 -0.461 0.00 0.00 C+0 HETATM 55 O UNK 0 8.078 0.112 -0.984 0.00 0.00 O+0 HETATM 56 C UNK 0 8.061 -1.184 -0.498 0.00 0.00 C+0 HETATM 57 C UNK 0 1.593 -2.347 1.275 0.00 0.00 C+0 HETATM 58 C UNK 0 2.530 -3.202 0.457 0.00 0.00 C+0 HETATM 59 C UNK 0 0.354 -3.043 1.682 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.264 -2.551 2.694 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.213 -4.184 1.073 0.00 0.00 N+0 HETATM 62 C UNK 0 -0.377 -4.397 -0.354 0.00 0.00 C+0 HETATM 63 C UNK 0 0.389 -5.585 -0.813 0.00 0.00 C+0 HETATM 64 O UNK 0 1.052 -6.283 -0.013 0.00 0.00 O+0 HETATM 65 O UNK 0 0.371 -5.930 -2.154 0.00 0.00 O+0 HETATM 66 C UNK 0 1.120 -7.082 -2.576 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.836 -4.652 -0.688 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.787 -4.112 0.341 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.086 -3.862 -0.381 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.078 -2.948 -1.242 0.00 0.00 O+0 HETATM 71 N UNK 0 -5.268 -4.611 -0.115 0.00 0.00 N+0 HETATM 72 C UNK 0 -6.191 -4.756 -1.242 0.00 0.00 C+0 HETATM 73 H UNK 0 -6.335 -7.028 1.941 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.119 -6.984 0.116 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.541 -3.029 3.598 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.388 -2.061 1.732 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.679 -1.683 4.201 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.483 -0.218 3.093 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.135 -0.754 3.727 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.471 0.414 1.044 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.516 0.159 0.592 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.715 -0.018 -1.372 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.753 1.428 -1.458 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.763 0.894 -1.144 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.745 3.771 -1.424 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.395 3.178 -0.998 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.095 3.195 0.221 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.330 0.965 -3.331 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.000 1.738 -3.259 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.543 2.729 -3.187 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.724 3.223 2.117 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.467 3.662 -0.771 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.869 6.756 -0.666 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.765 5.623 0.484 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.292 4.524 -1.392 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.568 5.688 -1.732 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.979 3.996 -1.983 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.016 2.810 1.166 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.440 1.525 0.022 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.702 1.998 -2.071 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.350 0.317 -1.766 0.00 0.00 H+0 HETATM 102 H UNK 0 1.059 0.686 -1.728 0.00 0.00 H+0 HETATM 103 H UNK 0 0.212 1.178 -3.176 0.00 0.00 H+0 HETATM 104 H UNK 0 1.982 2.656 -2.708 0.00 0.00 H+0 HETATM 105 H UNK 0 0.391 3.549 -2.708 0.00 0.00 H+0 HETATM 106 H UNK 0 0.611 5.553 -2.445 0.00 0.00 H+0 HETATM 107 H UNK 0 1.848 6.583 -1.675 0.00 0.00 H+0 HETATM 108 H UNK 0 2.831 5.301 0.915 0.00 0.00 H+0 HETATM 109 H UNK 0 1.072 5.415 1.246 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.693 -1.676 0.582 0.00 0.00 H+0 HETATM 111 H UNK 0 1.397 -1.352 -0.562 0.00 0.00 H+0 HETATM 112 H UNK 0 2.050 0.743 1.524 0.00 0.00 H+0 HETATM 113 H UNK 0 3.531 -0.742 -0.598 0.00 0.00 H+0 HETATM 114 H UNK 0 4.545 3.099 0.760 0.00 0.00 H+0 HETATM 115 H UNK 0 3.389 2.196 1.808 0.00 0.00 H+0 HETATM 116 H UNK 0 5.122 2.024 2.063 0.00 0.00 H+0 HETATM 117 H UNK 0 5.609 0.106 -1.203 0.00 0.00 H+0 HETATM 118 H UNK 0 6.460 2.706 0.320 0.00 0.00 H+0 HETATM 119 H UNK 0 5.851 2.572 -2.212 0.00 0.00 H+0 HETATM 120 H UNK 0 7.285 3.474 -1.699 0.00 0.00 H+0 HETATM 121 H UNK 0 7.426 1.773 -2.397 0.00 0.00 H+0 HETATM 122 H UNK 0 7.712 0.523 0.986 0.00 0.00 H+0 HETATM 123 H UNK 0 8.996 2.617 1.007 0.00 0.00 H+0 HETATM 124 H UNK 0 9.390 2.458 -0.723 0.00 0.00 H+0 HETATM 125 H UNK 0 10.039 1.114 2.634 0.00 0.00 H+0 HETATM 126 H UNK 0 11.992 -0.306 3.152 0.00 0.00 H+0 HETATM 127 H UNK 0 13.367 -1.231 1.363 0.00 0.00 H+0 HETATM 128 H UNK 0 12.813 -0.751 -0.959 0.00 0.00 H+0 HETATM 129 H UNK 0 10.853 0.681 -1.511 0.00 0.00 H+0 HETATM 130 H UNK 0 8.233 -1.880 -1.331 0.00 0.00 H+0 HETATM 131 H UNK 0 7.079 -1.388 -0.060 0.00 0.00 H+0 HETATM 132 H UNK 0 8.850 -1.255 0.287 0.00 0.00 H+0 HETATM 133 H UNK 0 2.137 -2.138 2.224 0.00 0.00 H+0 HETATM 134 H UNK 0 2.543 -4.204 0.945 0.00 0.00 H+0 HETATM 135 H UNK 0 2.327 -3.207 -0.614 0.00 0.00 H+0 HETATM 136 H UNK 0 3.572 -2.829 0.572 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.556 -4.960 1.688 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.011 -3.541 -0.955 0.00 0.00 H+0 HETATM 139 H UNK 0 1.254 -7.020 -3.676 0.00 0.00 H+0 HETATM 140 H UNK 0 0.530 -7.963 -2.269 0.00 0.00 H+0 HETATM 141 H UNK 0 2.123 -7.058 -2.095 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.963 -5.748 -0.787 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.030 -4.237 -1.704 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.976 -4.925 1.104 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.450 -3.248 0.902 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.771 -3.789 -1.311 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.676 -4.834 -2.219 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.930 -5.556 -1.074 0.00 0.00 H+0 CONECT 1 2 73 74 CONECT 2 1 3 71 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 75 CONECT 6 5 7 8 76 CONECT 7 6 77 78 79 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 80 CONECT 11 10 12 16 81 CONECT 12 11 13 82 83 CONECT 13 12 14 15 84 CONECT 14 13 85 86 87 CONECT 15 13 88 89 90 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 91 CONECT 19 18 20 23 92 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 93 CONECT 23 19 24 25 94 CONECT 24 23 95 96 97 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 98 CONECT 28 27 29 36 99 CONECT 29 28 30 100 101 CONECT 30 29 31 102 103 CONECT 31 30 32 104 105 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 106 107 CONECT 35 33 108 109 CONECT 36 28 37 38 CONECT 37 36 CONECT 38 36 39 110 CONECT 39 38 40 57 111 CONECT 40 39 41 112 CONECT 41 40 42 113 CONECT 42 41 43 44 CONECT 43 42 114 115 116 CONECT 44 42 45 117 CONECT 45 44 46 47 118 CONECT 46 45 119 120 121 CONECT 47 45 48 55 122 CONECT 48 47 49 123 124 CONECT 49 48 50 54 CONECT 50 49 51 125 CONECT 51 50 52 126 CONECT 52 51 53 127 CONECT 53 52 54 128 CONECT 54 53 49 129 CONECT 55 47 56 CONECT 56 55 130 131 132 CONECT 57 39 58 59 133 CONECT 58 57 134 135 136 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 137 CONECT 62 61 63 67 138 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 139 140 141 CONECT 67 62 68 142 143 CONECT 68 67 69 144 145 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 2 CONECT 72 71 146 147 148 CONECT 73 1 CONECT 74 1 CONECT 75 5 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 7 CONECT 80 10 CONECT 81 11 CONECT 82 12 CONECT 83 12 CONECT 84 13 CONECT 85 14 CONECT 86 14 CONECT 87 14 CONECT 88 15 CONECT 89 15 CONECT 90 15 CONECT 91 18 CONECT 92 19 CONECT 93 22 CONECT 94 23 CONECT 95 24 CONECT 96 24 CONECT 97 24 CONECT 98 27 CONECT 99 28 CONECT 100 29 CONECT 101 29 CONECT 102 30 CONECT 103 30 CONECT 104 31 CONECT 105 31 CONECT 106 34 CONECT 107 34 CONECT 108 35 CONECT 109 35 CONECT 110 38 CONECT 111 39 CONECT 112 40 CONECT 113 41 CONECT 114 43 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 45 CONECT 119 46 CONECT 120 46 CONECT 121 46 CONECT 122 47 CONECT 123 48 CONECT 124 48 CONECT 125 50 CONECT 126 51 CONECT 127 52 CONECT 128 53 CONECT 129 54 CONECT 130 56 CONECT 131 56 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 58 CONECT 136 58 CONECT 137 61 CONECT 138 62 CONECT 139 66 CONECT 140 66 CONECT 141 66 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 68 CONECT 146 72 CONECT 147 72 CONECT 148 72 MASTER 0 0 0 0 0 0 0 0 148 0 298 0 END SMILES for NP0005124 ([D-MeO-Glu6]MC-LR)[H]OC(=O)[C@]1([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])C([H])([H])[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@@]1([H])C([H])([H])[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])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005124 ([D-MeO-Glu6]MC-LR)InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1 3D Structure for NP0005124 ([D-MeO-Glu6]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H76N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1009.2160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1008.56442 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]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic 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]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic 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](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PONFOSATPJORFV-AFQNMZSJSA-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 | NPA027563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101643573 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
