Showing NP-Card for [D-Asp3,(Z)-Dhb7]Microcystin-LR (NP0023771)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:48:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023771 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3,(Z)-Dhb7]Microcystin-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3,(Z)-Dhb7]Microcystin-LR is found in Oscillatoria and Planktothrix agardhii. Based on a literature review very few articles have been published on [D-Asp3,(Z)-Dhb7]Microcystin-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR)
Mrv1652307042108203D
145146 0 0 0 0 999 V2000
-5.0807 -7.8197 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8994 -5.5054 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6618 -3.6039 0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1752 -4.3426 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0233 -5.2440 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1270 -2.2849 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4075 3.1308 1.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.8033 2.5144 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-5.0807 -7.8197 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1743 -8.3318 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1819 -8.4784 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0831 -7.0696 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 -6.0218 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 -2.5280 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5545 -4.1013 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 -2.5891 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3009 -4.1639 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -5.0498 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -6.3931 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -3.9298 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -2.6758 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 -2.9594 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -1.4517 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -3.0203 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 0.0034 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 0.7239 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -1.5699 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 0.4855 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 1.3512 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1670 1.5275 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0383 -1.8424 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6599 0.1840 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7130 -1.5559 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8176 -2.4352 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3877 -2.5646 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0518 0.5741 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7624 0.9384 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2653 -0.7627 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4475 -1.6927 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9468 -1.1020 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0891 1.2063 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7153 2.9913 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2444 2.4103 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 -1.8313 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6661 -0.1774 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9658 -0.6145 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -1.2158 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 2.1526 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 2.6502 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 3.1493 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 4.5024 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 5.0396 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 4.9383 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 5.4404 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 7.1988 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 7.1585 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 9.4097 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 9.2496 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 2.8111 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 1.0609 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 2.5144 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 3.5284 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 3.5253 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 1.1944 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0161 -0.7652 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7617 0.5826 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0131 -0.3301 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0055 1.7739 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7437 1.7993 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2960 3.2278 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7708 4.0342 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0918 2.4256 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0903 3.9706 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1349 4.1815 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 5.1569 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 -0.3419 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4529 -2.1567 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5607 -1.9217 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2809 -3.6256 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3229 -2.5552 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
21 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
26 34 1 0
34 35 1 0
18 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 3
44 45 1 0
44 46 1 0
39 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
51 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
58 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 2 0
70 3 1 0
33 28 1 0
1 72 1 0
1 73 1 0
1 74 1 0
2 75 1 0
4 76 1 0
7 77 1 0
7 78 1 0
8 79 1 0
8 80 1 0
9 81 1 6
12 82 1 0
13 83 1 0
16 84 1 1
17 85 1 0
17 86 1 0
17 87 1 0
18 88 1 6
19 89 1 0
20 90 1 0
22 91 1 0
22 92 1 0
22 93 1 0
23 94 1 0
24 95 1 6
25 96 1 0
25 97 1 0
25 98 1 0
26 99 1 1
27100 1 0
27101 1 0
29102 1 0
30103 1 0
31104 1 0
32105 1 0
33106 1 0
35107 1 0
35108 1 0
35109 1 0
36110 1 0
39111 1 6
40112 1 0
40113 1 0
41114 1 0
41115 1 0
42116 1 0
42117 1 0
45118 1 0
45119 1 0
46120 1 0
46121 1 0
47122 1 0
50123 1 0
50124 1 0
51125 1 6
54126 1 0
55127 1 0
58128 1 6
59129 1 0
59130 1 0
60131 1 0
60132 1 0
61133 1 6
62134 1 0
62135 1 0
62136 1 0
63137 1 0
63138 1 0
63139 1 0
64140 1 0
67141 1 1
68142 1 0
68143 1 0
68144 1 0
69145 1 0
M END
3D SDF for NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR)
Mrv1652307042108203D
145146 0 0 0 0 999 V2000
-5.0807 -7.8197 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 -6.7601 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8994 -5.5054 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -5.2529 -0.8529 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -4.1053 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -3.3874 -1.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 -3.5852 0.5247 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6618 -3.6039 0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1752 -4.3426 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0233 -5.2440 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 -5.2672 -1.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -6.1169 0.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 -3.5142 -1.9049 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 -2.2849 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -1.2721 -2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -2.0334 -1.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2162 -2.3835 -2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -0.5597 -0.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7349 -0.1252 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -0.7242 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 -0.3286 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 0.8111 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 -1.0053 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5942 -0.6562 -1.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1867 -1.8641 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4587 -0.3320 -0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8503 0.0172 -0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7478 0.3401 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5070 -0.6595 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3449 -0.3422 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4348 0.9512 2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6763 1.9536 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8383 1.6274 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4833 -1.3425 0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 -0.9610 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 -0.3571 0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 0.8609 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 0.8358 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 2.2121 0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4075 3.1308 1.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8163 4.5138 1.4031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9173 5.3146 0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5061 6.6667 0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 7.5746 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 7.2858 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 8.8613 -0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.6554 -0.4572 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 2.9090 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5428 3.8761 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9443 2.1591 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3999 2.4767 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1088 2.6878 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 2.1229 1.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 3.6386 2.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 1.5733 -0.8046 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 1.0617 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5193 1.4508 -2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 0.1151 -0.5864 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3947 0.5533 -0.5519 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8571 1.7701 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4180 3.1028 -0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8769 3.3786 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0504 4.1510 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 -0.5650 0.5561 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9949 -1.4086 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 -0.9585 2.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6467 -2.7034 1.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8436 -2.6384 2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0098 -3.2412 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0340 -4.6032 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2248 -5.0619 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0672 -7.3344 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -8.3318 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1819 -8.4784 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0831 -7.0696 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 -6.0218 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 -2.5280 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5545 -4.1013 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 -2.5891 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3009 -4.1639 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -5.0498 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -6.3931 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -3.9298 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -2.6758 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 -2.9594 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -1.4517 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -3.0203 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 0.0034 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 0.7239 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -1.5699 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 0.4855 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 1.3512 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1670 1.5275 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0383 -1.8424 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6599 0.1840 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7130 -1.5559 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8176 -2.4352 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3877 -2.5646 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0518 0.5741 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7624 0.9384 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2653 -0.7627 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4475 -1.6927 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9468 -1.1020 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0891 1.2063 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7153 2.9913 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2444 2.4103 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 -1.8313 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6661 -0.1774 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9658 -0.6145 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -1.2158 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 2.1526 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 2.6502 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 3.1493 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 4.5024 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 5.0396 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 4.9383 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 5.4404 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 7.1988 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 7.1585 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 9.4097 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 9.2496 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 2.8111 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 1.0609 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 2.5144 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 3.5284 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 3.5253 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 1.1944 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0161 -0.7652 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7617 0.5826 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0131 -0.3301 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0055 1.7739 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7437 1.7993 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2960 3.2278 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7708 4.0342 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0918 2.4256 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9650 3.8258 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5607 -1.9217 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3229 -2.5552 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
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8 9 1 0 0 0 0
9 10 1 0 0 0 0
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10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
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16 18 1 0 0 0 0
18 19 1 0 0 0 0
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27 28 1 0 0 0 0
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30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
26 34 1 0 0 0 0
34 35 1 0 0 0 0
18 36 1 0 0 0 0
36 37 1 0 0 0 0
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37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 3 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
39 47 1 0 0 0 0
47 48 1 0 0 0 0
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48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 0 0 0 0
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56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
58 64 1 0 0 0 0
64 65 1 0 0 0 0
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70 3 1 0 0 0 0
33 28 1 0 0 0 0
1 72 1 0 0 0 0
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2 75 1 0 0 0 0
4 76 1 0 0 0 0
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12 82 1 0 0 0 0
13 83 1 0 0 0 0
16 84 1 1 0 0 0
17 85 1 0 0 0 0
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19 89 1 0 0 0 0
20 90 1 0 0 0 0
22 91 1 0 0 0 0
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25 96 1 0 0 0 0
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27100 1 0 0 0 0
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29102 1 0 0 0 0
30103 1 0 0 0 0
31104 1 0 0 0 0
32105 1 0 0 0 0
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35107 1 0 0 0 0
35108 1 0 0 0 0
35109 1 0 0 0 0
36110 1 0 0 0 0
39111 1 6 0 0 0
40112 1 0 0 0 0
40113 1 0 0 0 0
41114 1 0 0 0 0
41115 1 0 0 0 0
42116 1 0 0 0 0
42117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
47122 1 0 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
51125 1 6 0 0 0
54126 1 0 0 0 0
55127 1 0 0 0 0
58128 1 6 0 0 0
59129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
61133 1 6 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 0 0 0 0
67141 1 1 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
69145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023771
> <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(N([H])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)C1([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)O[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H74N10O12/c1-9-33-44(64)53-31(7)43(63)57-36(19-17-27(2)3)46(66)59-38(48(69)70)26-41(61)55-35(16-13-23-52-49(50)51)45(65)56-34(30(6)42(62)58-37(47(67)68)21-22-40(60)54-33)20-18-28(4)24-29(5)39(71-8)25-32-14-11-10-12-15-32/h9-12,14-15,18,20,24,27,29-31,34-39H,13,16-17,19,21-23,25-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b20-18+,28-24+,33-9-/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1
> <INCHI_KEY>
UJXOFCVEZJEEPR-BCCFPGDPSA-N
> <FORMULA>
C49H74N10O12
> <MOLECULAR_WEIGHT>
995.189
> <EXACT_MASS>
994.548767863
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
107.42009380108982
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(3-methylbutyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.37
> <JCHEM_LOGP>
-1.3782349401742329
> <ALOGPS_LOGS>
-5.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.736405445038819
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1125553249461118
> <JCHEM_PKA_STRONGEST_BASIC>
10.842590230538963
> <JCHEM_POLAR_SURFACE_AREA>
351.9299999999999
> <JCHEM_REFRACTIVITY>
264.0850000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.38e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(3-methylbutyl)-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 NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-5.0807 -7.8197 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 -6.7601 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2208 -2.0334 -1.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.4541 0.8111 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8503 0.0172 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7478 0.3401 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5070 -0.6595 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3449 -0.3422 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4348 0.9512 2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6763 1.9536 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8383 1.6274 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4833 -1.3425 0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 -0.9610 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 -0.3571 0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 0.8609 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 0.8358 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 2.2121 0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4075 3.1308 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 4.5138 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 5.3146 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5061 6.6667 0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 7.5746 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 7.2858 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 8.8613 -0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.6554 -0.4572 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 2.9090 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0340 -4.6032 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2248 -5.0619 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0672 -7.3344 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5334 -6.3931 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6838 -2.9594 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -1.4517 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -3.0203 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 0.0034 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 0.7239 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -1.5699 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 0.4855 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 1.3512 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1670 1.5275 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0383 -1.8424 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6599 0.1840 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7130 -1.5559 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8176 -2.4352 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3877 -2.5646 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0518 0.5741 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7624 0.9384 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2653 -0.7627 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4475 -1.6927 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9468 -1.1020 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0891 1.2063 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7153 2.9913 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2444 2.4103 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 -1.8313 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6661 -0.1774 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9658 -0.6145 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -1.2158 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 2.1526 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 2.6502 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 3.1493 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 4.5024 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 5.0396 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 4.9383 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 5.4404 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1521 7.1585 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 9.4097 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 9.2496 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 2.8111 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2878 3.5284 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7708 4.0342 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2809 -3.6256 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3229 -2.5552 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
21 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
26 34 1 0
34 35 1 0
18 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 3
44 45 1 0
44 46 1 0
39 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
51 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
58 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 2 0
70 3 1 0
33 28 1 0
1 72 1 0
1 73 1 0
1 74 1 0
2 75 1 0
4 76 1 0
7 77 1 0
7 78 1 0
8 79 1 0
8 80 1 0
9 81 1 6
12 82 1 0
13 83 1 0
16 84 1 1
17 85 1 0
17 86 1 0
17 87 1 0
18 88 1 6
19 89 1 0
20 90 1 0
22 91 1 0
22 92 1 0
22 93 1 0
23 94 1 0
24 95 1 6
25 96 1 0
25 97 1 0
25 98 1 0
26 99 1 1
27100 1 0
27101 1 0
29102 1 0
30103 1 0
31104 1 0
32105 1 0
33106 1 0
35107 1 0
35108 1 0
35109 1 0
36110 1 0
39111 1 6
40112 1 0
40113 1 0
41114 1 0
41115 1 0
42116 1 0
42117 1 0
45118 1 0
45119 1 0
46120 1 0
46121 1 0
47122 1 0
50123 1 0
50124 1 0
51125 1 6
54126 1 0
55127 1 0
58128 1 6
59129 1 0
59130 1 0
60131 1 0
60132 1 0
61133 1 6
62134 1 0
62135 1 0
62136 1 0
63137 1 0
63138 1 0
63139 1 0
64140 1 0
67141 1 1
68142 1 0
68143 1 0
68144 1 0
69145 1 0
M END
PDB for NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.081 -7.820 0.050 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.117 -6.760 0.111 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.899 -5.505 -0.327 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.614 -5.253 -0.853 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.808 -4.105 -0.715 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.557 -3.387 -1.755 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.177 -3.585 0.525 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.662 -3.604 0.426 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.175 -4.343 -0.782 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.023 -5.244 -0.496 0.00 0.00 C+0 HETATM 11 O UNK 0 1.042 -5.267 -1.140 0.00 0.00 O+0 HETATM 12 O UNK 0 -0.202 -6.117 0.595 0.00 0.00 O+0 HETATM 13 N UNK 0 -0.811 -3.514 -1.905 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.127 -2.285 -1.882 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.712 -1.272 -2.404 0.00 0.00 O+0 HETATM 16 C UNK 0 1.221 -2.033 -1.313 0.00 0.00 C+0 HETATM 17 C UNK 0 2.216 -2.384 -2.429 0.00 0.00 C+0 HETATM 18 C UNK 0 1.371 -0.560 -0.963 0.00 0.00 C+0 HETATM 19 C UNK 0 2.735 -0.125 -1.389 0.00 0.00 C+0 HETATM 20 C UNK 0 3.822 -0.724 -0.996 0.00 0.00 C+0 HETATM 21 C UNK 0 5.149 -0.329 -1.391 0.00 0.00 C+0 HETATM 22 C UNK 0 5.454 0.811 -2.277 0.00 0.00 C+0 HETATM 23 C UNK 0 6.217 -1.005 -0.947 0.00 0.00 C+0 HETATM 24 C UNK 0 7.594 -0.656 -1.309 0.00 0.00 C+0 HETATM 25 C UNK 0 8.187 -1.864 -2.049 0.00 0.00 C+0 HETATM 26 C UNK 0 8.459 -0.332 -0.110 0.00 0.00 C+0 HETATM 27 C UNK 0 9.850 0.017 -0.604 0.00 0.00 C+0 HETATM 28 C UNK 0 10.748 0.340 0.508 0.00 0.00 C+0 HETATM 29 C UNK 0 11.507 -0.660 1.095 0.00 0.00 C+0 HETATM 30 C UNK 0 12.345 -0.342 2.134 0.00 0.00 C+0 HETATM 31 C UNK 0 12.435 0.951 2.592 0.00 0.00 C+0 HETATM 32 C UNK 0 11.676 1.954 2.007 0.00 0.00 C+0 HETATM 33 C UNK 0 10.838 1.627 0.966 0.00 0.00 C+0 HETATM 34 O UNK 0 8.483 -1.343 0.820 0.00 0.00 O+0 HETATM 35 C UNK 0 8.018 -0.961 2.065 0.00 0.00 C+0 HETATM 36 N UNK 0 1.149 -0.357 0.431 0.00 0.00 N+0 HETATM 37 C UNK 0 0.889 0.861 1.071 0.00 0.00 C+0 HETATM 38 O UNK 0 0.279 0.836 2.172 0.00 0.00 O+0 HETATM 39 C UNK 0 1.286 2.212 0.539 0.00 0.00 C+0 HETATM 40 C UNK 0 1.408 3.131 1.704 0.00 0.00 C+0 HETATM 41 C UNK 0 1.816 4.514 1.403 0.00 0.00 C+0 HETATM 42 C UNK 0 0.917 5.315 0.513 0.00 0.00 C+0 HETATM 43 N UNK 0 1.506 6.667 0.418 0.00 0.00 N+0 HETATM 44 C UNK 0 0.930 7.575 -0.277 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.270 7.286 -0.955 0.00 0.00 N+0 HETATM 46 N UNK 0 1.499 8.861 -0.362 0.00 0.00 N+0 HETATM 47 N UNK 0 0.360 2.655 -0.457 0.00 0.00 N+0 HETATM 48 C UNK 0 -1.025 2.909 -0.297 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.543 3.876 -0.967 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.944 2.159 0.578 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.400 2.477 0.182 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.109 2.688 1.414 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.136 2.123 1.767 0.00 0.00 O+0 HETATM 54 O UNK 0 -3.600 3.639 2.342 0.00 0.00 O+0 HETATM 55 N UNK 0 -3.860 1.573 -0.805 0.00 0.00 N+0 HETATM 56 C UNK 0 -5.083 1.062 -1.230 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.519 1.451 -2.393 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.012 0.115 -0.586 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.395 0.553 -0.552 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.857 1.770 0.095 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.418 3.103 -0.412 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.877 3.379 -1.837 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.050 4.151 0.512 0.00 0.00 C+0 HETATM 64 N UNK 0 -5.462 -0.565 0.556 0.00 0.00 N+0 HETATM 65 C UNK 0 -5.995 -1.409 1.500 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.899 -0.959 2.725 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.647 -2.703 1.447 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.844 -2.638 2.412 0.00 0.00 C+0 HETATM 69 N UNK 0 -7.010 -3.241 0.186 0.00 0.00 N+0 HETATM 70 C UNK 0 -7.034 -4.603 -0.219 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.225 -5.062 -0.520 0.00 0.00 O+0 HETATM 72 H UNK 0 -4.067 -7.334 0.146 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.174 -8.332 -0.906 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.182 -8.478 0.937 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.083 -7.070 0.534 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.135 -6.022 -1.467 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.482 -2.528 0.608 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.555 -4.101 1.427 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.248 -2.589 0.480 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.301 -4.164 1.318 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.006 -5.050 -1.058 0.00 0.00 H+0 HETATM 82 H UNK 0 0.533 -6.393 1.208 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.121 -3.930 -2.855 0.00 0.00 H+0 HETATM 84 H UNK 0 1.468 -2.676 -0.447 0.00 0.00 H+0 HETATM 85 H UNK 0 1.684 -2.959 -3.248 0.00 0.00 H+0 HETATM 86 H UNK 0 2.534 -1.452 -2.934 0.00 0.00 H+0 HETATM 87 H UNK 0 3.029 -3.020 -2.059 0.00 0.00 H+0 HETATM 88 H UNK 0 0.617 0.003 -1.520 0.00 0.00 H+0 HETATM 89 H UNK 0 2.812 0.724 -2.052 0.00 0.00 H+0 HETATM 90 H UNK 0 3.720 -1.570 -0.323 0.00 0.00 H+0 HETATM 91 H UNK 0 6.007 0.486 -3.189 0.00 0.00 H+0 HETATM 92 H UNK 0 4.573 1.351 -2.627 0.00 0.00 H+0 HETATM 93 H UNK 0 6.167 1.528 -1.762 0.00 0.00 H+0 HETATM 94 H UNK 0 6.038 -1.842 -0.298 0.00 0.00 H+0 HETATM 95 H UNK 0 7.660 0.184 -2.023 0.00 0.00 H+0 HETATM 96 H UNK 0 8.713 -1.556 -2.971 0.00 0.00 H+0 HETATM 97 H UNK 0 8.818 -2.435 -1.335 0.00 0.00 H+0 HETATM 98 H UNK 0 7.388 -2.565 -2.361 0.00 0.00 H+0 HETATM 99 H UNK 0 8.052 0.574 0.378 0.00 0.00 H+0 HETATM 100 H UNK 0 9.762 0.938 -1.247 0.00 0.00 H+0 HETATM 101 H UNK 0 10.265 -0.763 -1.288 0.00 0.00 H+0 HETATM 102 H UNK 0 11.447 -1.693 0.743 0.00 0.00 H+0 HETATM 103 H UNK 0 12.947 -1.102 2.609 0.00 0.00 H+0 HETATM 104 H UNK 0 13.089 1.206 3.406 0.00 0.00 H+0 HETATM 105 H UNK 0 11.715 2.991 2.337 0.00 0.00 H+0 HETATM 106 H UNK 0 10.244 2.410 0.508 0.00 0.00 H+0 HETATM 107 H UNK 0 8.063 -1.831 2.756 0.00 0.00 H+0 HETATM 108 H UNK 0 8.666 -0.177 2.528 0.00 0.00 H+0 HETATM 109 H UNK 0 6.966 -0.615 2.055 0.00 0.00 H+0 HETATM 110 H UNK 0 1.185 -1.216 1.059 0.00 0.00 H+0 HETATM 111 H UNK 0 2.298 2.153 0.074 0.00 0.00 H+0 HETATM 112 H UNK 0 2.067 2.650 2.484 0.00 0.00 H+0 HETATM 113 H UNK 0 0.379 3.149 2.190 0.00 0.00 H+0 HETATM 114 H UNK 0 2.852 4.502 0.926 0.00 0.00 H+0 HETATM 115 H UNK 0 1.963 5.040 2.392 0.00 0.00 H+0 HETATM 116 H UNK 0 0.954 4.938 -0.534 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.101 5.440 0.900 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.269 7.199 -1.983 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.152 7.159 -0.434 0.00 0.00 H+0 HETATM 120 H UNK 0 1.579 9.410 0.532 0.00 0.00 H+0 HETATM 121 H UNK 0 1.823 9.250 -1.267 0.00 0.00 H+0 HETATM 122 H UNK 0 0.716 2.811 -1.458 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.850 1.061 0.465 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.803 2.514 1.613 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.288 3.528 -0.282 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.712 3.525 3.325 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.009 1.194 -1.412 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.016 -0.765 -1.371 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.762 0.583 -1.630 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.013 -0.330 -0.152 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.005 1.774 -0.021 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.744 1.799 1.206 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.296 3.228 -0.387 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.771 4.034 -1.787 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.092 2.426 -2.345 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.090 3.971 -2.381 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.965 3.826 1.567 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.135 4.181 0.207 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.607 5.157 0.345 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.412 -0.342 0.674 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.959 -3.462 1.934 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.453 -2.157 3.338 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.561 -1.922 1.960 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.281 -3.626 2.601 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.323 -2.555 -0.570 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 75 CONECT 3 2 4 70 CONECT 4 3 5 76 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 77 78 CONECT 8 7 9 79 80 CONECT 9 8 10 13 81 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 82 CONECT 13 9 14 83 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 84 CONECT 17 16 85 86 87 CONECT 18 16 19 36 88 CONECT 19 18 20 89 CONECT 20 19 21 90 CONECT 21 20 22 23 CONECT 22 21 91 92 93 CONECT 23 21 24 94 CONECT 24 23 25 26 95 CONECT 25 24 96 97 98 CONECT 26 24 27 34 99 CONECT 27 26 28 100 101 CONECT 28 27 29 33 CONECT 29 28 30 102 CONECT 30 29 31 103 CONECT 31 30 32 104 CONECT 32 31 33 105 CONECT 33 32 28 106 CONECT 34 26 35 CONECT 35 34 107 108 109 CONECT 36 18 37 110 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 47 111 CONECT 40 39 41 112 113 CONECT 41 40 42 114 115 CONECT 42 41 43 116 117 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 118 119 CONECT 46 44 120 121 CONECT 47 39 48 122 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 123 124 CONECT 51 50 52 55 125 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 126 CONECT 55 51 56 127 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 64 128 CONECT 59 58 60 129 130 CONECT 60 59 61 131 132 CONECT 61 60 62 63 133 CONECT 62 61 134 135 136 CONECT 63 61 137 138 139 CONECT 64 58 65 140 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 69 141 CONECT 68 67 142 143 144 CONECT 69 67 70 145 CONECT 70 69 71 3 CONECT 71 70 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 4 CONECT 77 7 CONECT 78 7 CONECT 79 8 CONECT 80 8 CONECT 81 9 CONECT 82 12 CONECT 83 13 CONECT 84 16 CONECT 85 17 CONECT 86 17 CONECT 87 17 CONECT 88 18 CONECT 89 19 CONECT 90 20 CONECT 91 22 CONECT 92 22 CONECT 93 22 CONECT 94 23 CONECT 95 24 CONECT 96 25 CONECT 97 25 CONECT 98 25 CONECT 99 26 CONECT 100 27 CONECT 101 27 CONECT 102 29 CONECT 103 30 CONECT 104 31 CONECT 105 32 CONECT 106 33 CONECT 107 35 CONECT 108 35 CONECT 109 35 CONECT 110 36 CONECT 111 39 CONECT 112 40 CONECT 113 40 CONECT 114 41 CONECT 115 41 CONECT 116 42 CONECT 117 42 CONECT 118 45 CONECT 119 45 CONECT 120 46 CONECT 121 46 CONECT 122 47 CONECT 123 50 CONECT 124 50 CONECT 125 51 CONECT 126 54 CONECT 127 55 CONECT 128 58 CONECT 129 59 CONECT 130 59 CONECT 131 60 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 63 CONECT 139 63 CONECT 140 64 CONECT 141 67 CONECT 142 68 CONECT 143 68 CONECT 144 68 CONECT 145 69 MASTER 0 0 0 0 0 0 0 0 145 0 292 0 END SMILES for NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)C([H])([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)C1([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)O[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR)InChI=1S/C49H74N10O12/c1-9-33-44(64)53-31(7)43(63)57-36(19-17-27(2)3)46(66)59-38(48(69)70)26-41(61)55-35(16-13-23-52-49(50)51)45(65)56-34(30(6)42(62)58-37(47(67)68)21-22-40(60)54-33)20-18-28(4)24-29(5)39(71-8)25-32-14-11-10-12-15-32/h9-12,14-15,18,20,24,27,29-31,34-39H,13,16-17,19,21-23,25-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b20-18+,28-24+,33-9-/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1 3D Structure for NP0023771 ([D-Asp3,(Z)-Dhb7]Microcystin-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H74N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 995.1890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 994.54877 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(3-methylbutyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2Z,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(3-methylbutyl)-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[C@@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@@H](C)NC(=O)\C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=C\C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H74N10O12/c1-9-33-44(64)53-31(7)43(63)57-36(19-17-27(2)3)46(66)59-38(48(69)70)26-41(61)55-35(16-13-23-52-49(50)51)45(65)56-34(30(6)42(62)58-37(47(67)68)21-22-40(60)54-33)20-18-28(4)24-29(5)39(71-8)25-32-14-11-10-12-15-32/h9-12,14-15,18,20,24,27,29-31,34-39H,13,16-17,19,21-23,25-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b20-18+,28-24+,33-9-/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UJXOFCVEZJEEPR-BCCFPGDPSA-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 | NPA000593 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436311 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102120571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
