Showing NP-Card for [D-Met(O)1]MC-LR (NP0013788)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:05:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013788 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Met(O)1]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Met(O)1]MC-LR is found in Microcystis aeruginosa. 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-5-(2-methanesulfinylethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(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 NP0013788 ([D-Met(O)1]MC-LR)
Mrv1652307042106583D
153154 0 0 0 0 999 V2000
5.0292 -5.0194 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7310 -3.9884 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -2.6844 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 -2.3359 3.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -1.8088 1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 -2.3543 -0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7013 -3.0509 0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4659 -3.6827 -0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9383 -4.4524 -0.0187 S 0 0 2 0 0 4 0 0 0 0 0 0
9.5732 -5.7035 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 -3.4472 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 -1.4710 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -2.1647 -2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7935 -0.1039 -1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 0.9868 -1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2949 2.3136 -1.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5291 2.9487 -1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5792 3.1966 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8368 2.4633 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 0.6681 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 -0.5897 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.4503 -1.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 2.5206 -1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7083 2.5514 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 1.6403 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 3.4485 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 3.8195 -2.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2041 5.0048 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 4.2448 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 5.3485 -3.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.6663 -2.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 3.3666 -1.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8240 4.3749 -2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3429 5.7783 -1.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7159 6.0248 -0.5213 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6202 5.7877 0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 6.7721 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 8.1147 1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 6.5001 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 2.0660 -2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 1.9653 -3.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 0.9880 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 0.9290 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7166 -0.0095 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 -0.2464 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 -1.1412 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8619 -1.8127 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9840 -1.2907 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1220 -2.1259 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9896 -3.3386 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4384 -1.3732 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8846 -0.6369 0.6832 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1447 -1.4764 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4220 -2.0272 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7099 -2.8198 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7295 -3.0755 4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4664 -2.5526 3.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 -1.7575 2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4277 -2.2124 -1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8102 -1.8645 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 0.2538 0.7425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0253 1.3102 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 -0.2544 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 0.6067 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -1.5831 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -2.4016 1.8507 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6161 -3.2540 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 -3.2415 0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -4.1179 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 -3.2811 1.9820 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0267 -2.5085 1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8013 -3.3044 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -3.1942 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -4.2345 0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -5.4875 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 -4.8940 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -6.0038 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -0.8023 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -3.2106 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4583 -3.8306 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3749 -2.3242 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8355 -2.9598 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8939 -4.5236 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5444 -6.0926 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0302 -6.5261 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0232 -5.2494 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7327 0.2668 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.0901 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 3.0217 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 2.2273 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4551 4.0199 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 2.8320 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5458 4.2678 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7306 2.7292 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5845 3.3246 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7666 2.1099 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3825 1.7638 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 1.2444 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 2.2192 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 3.8085 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 3.6713 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 5.0541 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 5.2550 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 5.8964 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 3.3871 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 3.4091 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 4.1280 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 4.3317 -3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 6.4623 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 6.1564 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 7.0947 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 5.4502 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 8.7735 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 8.4811 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 5.6395 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 7.1492 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 0.0528 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 1.9071 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -0.4983 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 0.2812 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 -1.3587 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 -2.8841 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7244 -1.5378 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9651 -0.6963 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3364 -2.6184 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1415 -3.9494 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0675 -3.2506 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 -4.0371 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2322 -0.6284 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8498 -0.1106 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1841 0.2087 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1941 -1.8434 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6864 -3.2657 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9411 -3.6999 4.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7017 -2.7621 4.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2232 -1.3625 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0001 -1.8964 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6416 -2.5249 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2273 -0.8224 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -0.5276 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 0.9490 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 1.5918 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 2.2300 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 -2.0478 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 -1.8378 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 -4.4248 3.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 -3.5432 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -4.2447 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -1.5273 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -2.3106 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -5.5736 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -5.5392 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -6.3740 0.6931 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
9 8 1 1 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
6 12 1 0 0 0 0
12 13 2 0 0 0 0
12 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
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
43 61 1 0 0 0 0
61 62 1 0 0 0 0
61 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
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 2 1 0 0 0 0
58 53 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 6 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
14 87 1 0 0 0 0
15 88 1 1 0 0 0
16 89 1 0 0 0 0
16 90 1 0 0 0 0
17 91 1 6 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
19 96 1 0 0 0 0
19 97 1 0 0 0 0
22 98 1 0 0 0 0
23 99 1 1 0 0 0
26100 1 0 0 0 0
27101 1 6 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 1 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
34109 1 0 0 0 0
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35111 1 0 0 0 0
35112 1 0 0 0 0
38113 1 0 0 0 0
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39115 1 0 0 0 0
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50126 1 0 0 0 0
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50128 1 0 0 0 0
51129 1 6 0 0 0
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55133 1 0 0 0 0
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75153 1 0 0 0 0
M END
3D MOL for NP0013788 ([D-Met(O)1]MC-LR)
RDKit 3D
153154 0 0 0 0 0 0 0 0999 V2000
5.0292 -5.0194 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7310 -3.9884 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -2.6844 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 -2.3359 3.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -1.8088 1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 -2.3543 -0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7013 -3.0509 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4659 -3.6827 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9383 -4.4524 -0.0187 S 0 0 0 0 0 4 0 0 0 0 0 0
9.5732 -5.7035 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 -3.4472 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 -1.4710 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -2.1647 -2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7935 -0.1039 -1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 0.9868 -1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2949 2.3136 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 2.9487 -1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5792 3.1966 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8368 2.4633 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 0.6681 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 -0.5897 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.4503 -1.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 2.5206 -1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7083 2.5514 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 1.6403 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 3.4485 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 3.8195 -2.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2041 5.0048 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 4.2448 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 5.3485 -3.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.6663 -2.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 3.3666 -1.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8240 4.3749 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 5.7783 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 6.0248 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 5.7877 0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 6.7721 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 8.1147 1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 6.5001 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 2.0660 -2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 1.9653 -3.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 0.9880 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 0.9290 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7166 -0.0095 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 -0.2464 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 -1.1412 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8619 -1.8127 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9840 -1.2907 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1220 -2.1259 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9896 -3.3386 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4384 -1.3732 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8846 -0.6369 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1447 -1.4764 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4220 -2.0272 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7099 -2.8198 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7295 -3.0755 4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4664 -2.5526 3.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8102 -1.8645 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 0.2538 0.7425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0253 1.3102 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 -0.2544 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 0.6067 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -1.5831 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -2.4016 1.8507 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8606 -3.2811 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -2.5085 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 -3.3044 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -3.1942 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -4.2345 0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -5.4875 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 -4.8940 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -6.0038 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -0.8023 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -3.2106 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4583 -3.8306 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3749 -2.3242 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8355 -2.9598 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8939 -4.5236 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5444 -6.0926 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0302 -6.5261 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0232 -5.2494 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7327 0.2668 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.0901 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 3.0217 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 2.2273 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4551 4.0199 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 2.8320 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5458 4.2678 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7306 2.7292 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5845 3.3246 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7666 2.1099 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3825 1.7638 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 1.2444 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 2.2192 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 3.8085 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 3.6713 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 5.0541 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 5.2550 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 5.8964 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 3.3871 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 3.4091 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6603 6.1564 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 7.0947 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 5.4502 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 8.7735 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 8.4811 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 5.6395 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 7.1492 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 0.0528 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 1.9071 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -0.4983 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 0.2812 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 -1.3587 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7244 -1.5378 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9651 -0.6963 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3364 -2.6184 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1415 -3.9494 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0675 -3.2506 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 -4.0371 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2273 -0.8224 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -0.5276 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 0.9490 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 1.5918 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 2.2300 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 -2.0478 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 -1.8378 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 -4.4248 3.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 -3.5432 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -4.2447 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -1.5273 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -2.3106 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -5.5736 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -5.5392 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -6.3740 0.6931 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
9 8 1 1
9 10 1 0
9 11 2 0
6 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
23 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 1 0
43 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
74 2 1 0
58 53 1 0
1 76 1 0
1 77 1 0
5 78 1 0
6 79 1 6
7 80 1 0
7 81 1 0
8 82 1 0
8 83 1 0
10 84 1 0
10 85 1 0
10 86 1 0
14 87 1 0
15 88 1 1
16 89 1 0
16 90 1 0
17 91 1 6
18 92 1 0
18 93 1 0
18 94 1 0
19 95 1 0
19 96 1 0
19 97 1 0
22 98 1 0
23 99 1 1
26100 1 0
27101 1 6
28102 1 0
28103 1 0
28104 1 0
31105 1 0
32106 1 1
33107 1 0
33108 1 0
34109 1 0
34110 1 0
35111 1 0
35112 1 0
38113 1 0
38114 1 0
39115 1 0
39116 1 0
42117 1 0
43118 1 1
44119 1 0
45120 1 0
47121 1 0
47122 1 0
47123 1 0
48124 1 0
49125 1 1
50126 1 0
50127 1 0
50128 1 0
51129 1 6
52130 1 0
52131 1 0
54132 1 0
55133 1 0
56134 1 0
57135 1 0
58136 1 0
60137 1 0
60138 1 0
60139 1 0
61140 1 1
62141 1 0
62142 1 0
62143 1 0
65144 1 0
66145 1 1
69146 1 0
70147 1 0
70148 1 0
71149 1 0
71150 1 0
75151 1 0
75152 1 0
75153 1 0
M END
3D SDF for NP0013788 ([D-Met(O)1]MC-LR)
Mrv1652307042106583D
153154 0 0 0 0 999 V2000
5.0292 -5.0194 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7310 -3.9884 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -2.6844 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 -2.3359 3.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -1.8088 1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 -2.3543 -0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7013 -3.0509 0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4659 -3.6827 -0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9383 -4.4524 -0.0187 S 0 0 2 0 0 4 0 0 0 0 0 0
9.5732 -5.7035 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 -3.4472 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 -1.4710 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -2.1647 -2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7935 -0.1039 -1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 0.9868 -1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2949 2.3136 -1.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5291 2.9487 -1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5792 3.1966 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8368 2.4633 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 0.6681 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 -0.5897 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.4503 -1.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 2.5206 -1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7083 2.5514 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 1.6403 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 3.4485 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 3.8195 -2.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2041 5.0048 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 4.2448 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 5.3485 -3.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.6663 -2.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 3.3666 -1.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8240 4.3749 -2.0783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3429 5.7783 -1.8544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7159 6.0248 -0.5213 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6202 5.7877 0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 6.7721 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 8.1147 1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 6.5001 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 2.0660 -2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 1.9653 -3.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 0.9880 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 0.9290 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7166 -0.0095 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 -0.2464 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 -1.1412 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8619 -1.8127 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9840 -1.2907 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1220 -2.1259 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9896 -3.3386 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4384 -1.3732 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8846 -0.6369 0.6832 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1447 -1.4764 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4220 -2.0272 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7099 -2.8198 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7295 -3.0755 4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4664 -2.5526 3.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 -1.7575 2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4277 -2.2124 -1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8102 -1.8645 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 0.2538 0.7425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0253 1.3102 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 -0.2544 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 0.6067 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -1.5831 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -2.4016 1.8507 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6161 -3.2540 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 -3.2415 0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -4.1179 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 -3.2811 1.9820 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0267 -2.5085 1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8013 -3.3044 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -3.1942 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -4.2345 0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -5.4875 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 -4.8940 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -6.0038 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -0.8023 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -3.2106 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4583 -3.8306 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3749 -2.3242 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8355 -2.9598 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8939 -4.5236 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5444 -6.0926 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0302 -6.5261 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0232 -5.2494 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7327 0.2668 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.0901 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 3.0217 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 2.2273 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4551 4.0199 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 2.8320 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5458 4.2678 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7306 2.7292 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5845 3.3246 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7666 2.1099 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3825 1.7638 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 1.2444 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 2.2192 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 3.8085 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 3.6713 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 5.0541 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 5.2550 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 5.8964 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 3.3871 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 3.4091 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 4.1280 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 4.3317 -3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 6.4623 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 6.1564 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 7.0947 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 5.4502 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 8.7735 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 8.4811 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 5.6395 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 7.1492 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 0.0528 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 1.9071 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9955 -1.3587 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9651 -0.6963 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3364 -2.6184 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1415 -3.9494 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0675 -3.2506 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 -4.0371 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2322 -0.6284 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8498 -0.1106 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1841 0.2087 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1941 -1.8434 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6864 -3.2657 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9411 -3.6999 4.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7017 -2.7621 4.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2089 -2.0478 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9755 -3.5432 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -4.2447 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -1.5273 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -2.3106 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -5.5736 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -5.5392 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -6.3740 0.6931 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
9 8 1 1 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
6 12 1 0 0 0 0
12 13 2 0 0 0 0
12 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
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
43 61 1 0 0 0 0
61 62 1 0 0 0 0
61 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
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 2 1 0 0 0 0
58 53 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 6 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
14 87 1 0 0 0 0
15 88 1 1 0 0 0
16 89 1 0 0 0 0
16 90 1 0 0 0 0
17 91 1 6 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
19 96 1 0 0 0 0
19 97 1 0 0 0 0
22 98 1 0 0 0 0
23 99 1 1 0 0 0
26100 1 0 0 0 0
27101 1 6 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 1 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
38113 1 0 0 0 0
38114 1 0 0 0 0
39115 1 0 0 0 0
39116 1 0 0 0 0
42117 1 0 0 0 0
43118 1 1 0 0 0
44119 1 0 0 0 0
45120 1 0 0 0 0
47121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 1 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 6 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
54132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 0 0 0 0
58136 1 0 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
61140 1 1 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
65144 1 0 0 0 0
66145 1 1 0 0 0
69146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
75151 1 0 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013788
> <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])([H])[S@@](=O)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/C51H78N10O13S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(74-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(47(67)59-39)22-24-75(10)73/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+,75-/m0/s1
> <INCHI_KEY>
FYGVSVGVTBXKSQ-ZKCOOUHSSA-N
> <FORMULA>
C51H78N10O13S
> <MOLECULAR_WEIGHT>
1071.3
> <EXACT_MASS>
1070.547053786
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
114.64952146300132
> <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}-5-{2-[(S)-methanesulfinyl]ethyl}-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.01
> <JCHEM_LOGP>
-3.161068390440887
> <ALOGPS_LOGS>
-4.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6988873155892446
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.086817806899763
> <JCHEM_PKA_STRONGEST_BASIC>
10.81495447497467
> <JCHEM_POLAR_SURFACE_AREA>
360.21
> <JCHEM_REFRACTIVITY>
282.12710000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-{2-[(S)-methanesulfinyl]ethyl}-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(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 NP0013788 ([D-Met(O)1]MC-LR)
RDKit 3D
153154 0 0 0 0 0 0 0 0999 V2000
5.0292 -5.0194 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7310 -3.9884 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -2.6844 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 -2.3359 3.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -1.8088 1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 -2.3543 -0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7013 -3.0509 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4659 -3.6827 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9383 -4.4524 -0.0187 S 0 0 0 0 0 4 0 0 0 0 0 0
9.5732 -5.7035 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 -3.4472 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 -1.4710 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -2.1647 -2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7935 -0.1039 -1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 0.9868 -1.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2949 2.3136 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 2.9487 -1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5792 3.1966 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8368 2.4633 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 0.6681 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 -0.5897 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 1.4503 -1.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 2.5206 -1.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7083 2.5514 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 1.6403 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 3.4485 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 3.8195 -2.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2041 5.0048 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 4.2448 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 5.3485 -3.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.6663 -2.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 3.3666 -1.9745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8240 4.3749 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 5.7783 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 6.0248 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 5.7877 0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 6.7721 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 8.1147 1.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 6.5001 2.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 2.0660 -2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 1.9653 -3.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 0.9880 -1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 0.9290 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7166 -0.0095 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 -0.2464 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 -1.1412 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8619 -1.8127 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9840 -1.2907 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1220 -2.1259 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9896 -3.3386 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4384 -1.3732 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8846 -0.6369 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1447 -1.4764 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4220 -2.0272 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7099 -2.8198 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7295 -3.0755 4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4664 -2.5526 3.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 -1.7575 2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4277 -2.2124 -1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8102 -1.8645 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 0.2538 0.7425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0253 1.3102 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 -0.2544 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 0.6067 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -1.5831 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -2.4016 1.8507 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6161 -3.2540 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 -3.2415 0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -4.1179 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 -3.2811 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -2.5085 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 -3.3044 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -3.1942 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -4.2345 0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -5.4875 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 -4.8940 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -6.0038 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -0.8023 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -3.2106 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4583 -3.8306 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3749 -2.3242 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8355 -2.9598 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8939 -4.5236 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5444 -6.0926 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0302 -6.5261 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0232 -5.2494 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7327 0.2668 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.0901 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 3.0217 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 2.2273 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4551 4.0199 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5655 2.8320 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5458 4.2678 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7306 2.7292 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5845 3.3246 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7666 2.1099 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3825 1.7638 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 1.2444 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 2.2192 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 3.8085 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 3.6713 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 5.0541 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 5.2550 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 5.8964 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 3.3871 -3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 3.4091 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 4.1280 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 4.3317 -3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 6.4623 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 6.1564 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 7.0947 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 5.4502 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 8.7735 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 8.4811 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 5.6395 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 7.1492 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 0.0528 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 1.9071 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -0.4983 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 0.2812 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 -1.3587 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7244 -1.5378 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9651 -0.6963 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3364 -2.6184 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1415 -3.9494 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0675 -3.2506 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 -4.0371 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2322 -0.6284 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8498 -0.1106 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1841 0.2087 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1941 -1.8434 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6864 -3.2657 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9411 -3.6999 4.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0001 -1.8964 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2089 -2.0478 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9755 -3.5432 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -4.2447 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 -1.5273 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 -2.3106 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -5.5736 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -5.5392 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -6.3740 0.6931 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
9 8 1 1
9 10 1 0
9 11 2 0
6 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
23 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
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44 45 2 0
45 46 1 0
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49 50 1 0
49 51 1 0
51 52 1 0
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51 59 1 0
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63 65 1 0
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72 74 1 0
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74 2 1 0
58 53 1 0
1 76 1 0
1 77 1 0
5 78 1 0
6 79 1 6
7 80 1 0
7 81 1 0
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8 83 1 0
10 84 1 0
10 85 1 0
10 86 1 0
14 87 1 0
15 88 1 1
16 89 1 0
16 90 1 0
17 91 1 6
18 92 1 0
18 93 1 0
18 94 1 0
19 95 1 0
19 96 1 0
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22 98 1 0
23 99 1 1
26100 1 0
27101 1 6
28102 1 0
28103 1 0
28104 1 0
31105 1 0
32106 1 1
33107 1 0
33108 1 0
34109 1 0
34110 1 0
35111 1 0
35112 1 0
38113 1 0
38114 1 0
39115 1 0
39116 1 0
42117 1 0
43118 1 1
44119 1 0
45120 1 0
47121 1 0
47122 1 0
47123 1 0
48124 1 0
49125 1 1
50126 1 0
50127 1 0
50128 1 0
51129 1 6
52130 1 0
52131 1 0
54132 1 0
55133 1 0
56134 1 0
57135 1 0
58136 1 0
60137 1 0
60138 1 0
60139 1 0
61140 1 1
62141 1 0
62142 1 0
62143 1 0
65144 1 0
66145 1 1
69146 1 0
70147 1 0
70148 1 0
71149 1 0
71150 1 0
75151 1 0
75152 1 0
75153 1 0
M END
PDB for NP0013788 ([D-Met(O)1]MC-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 5.029 -5.019 2.686 0.00 0.00 C+0 HETATM 2 C UNK 0 4.731 -3.988 1.870 0.00 0.00 C+0 HETATM 3 C UNK 0 5.330 -2.684 2.121 0.00 0.00 C+0 HETATM 4 O UNK 0 5.411 -2.336 3.355 0.00 0.00 O+0 HETATM 5 N UNK 0 5.814 -1.809 1.093 0.00 0.00 N+0 HETATM 6 C UNK 0 6.423 -2.354 -0.061 0.00 0.00 C+0 HETATM 7 C UNK 0 7.701 -3.051 0.397 0.00 0.00 C+0 HETATM 8 C UNK 0 8.466 -3.683 -0.713 0.00 0.00 C+0 HETATM 9 S UNK 0 9.938 -4.452 -0.019 0.00 0.00 S+0 HETATM 10 C UNK 0 9.573 -5.704 1.184 0.00 0.00 C+0 HETATM 11 O UNK 0 10.966 -3.447 0.405 0.00 0.00 O+0 HETATM 12 C UNK 0 6.675 -1.471 -1.206 0.00 0.00 C+0 HETATM 13 O UNK 0 6.813 -2.165 -2.308 0.00 0.00 O+0 HETATM 14 N UNK 0 6.793 -0.104 -1.350 0.00 0.00 N+0 HETATM 15 C UNK 0 5.873 0.987 -1.101 0.00 0.00 C+0 HETATM 16 C UNK 0 6.295 2.314 -1.616 0.00 0.00 C+0 HETATM 17 C UNK 0 7.529 2.949 -1.149 0.00 0.00 C+0 HETATM 18 C UNK 0 7.579 3.197 0.342 0.00 0.00 C+0 HETATM 19 C UNK 0 8.837 2.463 -1.698 0.00 0.00 C+0 HETATM 20 C UNK 0 4.484 0.668 -1.470 0.00 0.00 C+0 HETATM 21 O UNK 0 4.191 -0.590 -1.312 0.00 0.00 O+0 HETATM 22 N UNK 0 3.443 1.450 -1.954 0.00 0.00 N+0 HETATM 23 C UNK 0 2.668 2.521 -1.361 0.00 0.00 C+0 HETATM 24 C UNK 0 2.708 2.551 0.098 0.00 0.00 C+0 HETATM 25 O UNK 0 3.381 1.640 0.691 0.00 0.00 O+0 HETATM 26 O UNK 0 2.104 3.449 0.922 0.00 0.00 O+0 HETATM 27 C UNK 0 2.789 3.820 -2.068 0.00 0.00 C+0 HETATM 28 C UNK 0 3.204 5.005 -1.264 0.00 0.00 C+0 HETATM 29 C UNK 0 1.587 4.245 -2.843 0.00 0.00 C+0 HETATM 30 O UNK 0 1.803 5.348 -3.493 0.00 0.00 O+0 HETATM 31 N UNK 0 0.347 3.666 -2.966 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.675 3.367 -1.974 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.824 4.375 -2.078 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.343 5.778 -1.854 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.716 6.025 -0.521 0.00 0.00 C+0 HETATM 36 N UNK 0 -1.620 5.788 0.601 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.014 6.772 1.347 0.00 0.00 C+0 HETATM 38 N UNK 0 -1.593 8.115 1.117 0.00 0.00 N+0 HETATM 39 N UNK 0 -2.890 6.500 2.428 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.282 2.066 -2.360 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.478 1.965 -3.633 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.647 0.988 -1.554 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.648 0.929 -0.509 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.717 -0.010 -1.044 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.818 -0.246 -0.408 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.917 -1.141 -0.847 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.862 -1.813 -2.144 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.984 -1.291 -0.078 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.122 -2.126 -0.369 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.990 -3.339 -1.200 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.438 -1.373 -0.535 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.885 -0.637 0.683 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.145 -1.476 1.854 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.422 -2.027 2.024 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.710 -2.820 3.117 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.729 -3.075 4.056 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.466 -2.553 3.922 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.220 -1.758 2.803 0.00 0.00 C+0 HETATM 59 O UNK 0 -10.428 -2.212 -1.044 0.00 0.00 O+0 HETATM 60 C UNK 0 -10.810 -1.865 -2.335 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.081 0.254 0.743 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.025 1.310 1.839 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.727 -0.254 0.514 0.00 0.00 C+0 HETATM 64 O UNK 0 0.140 0.607 0.129 0.00 0.00 O+0 HETATM 65 N UNK 0 -0.274 -1.583 0.669 0.00 0.00 N+0 HETATM 66 C UNK 0 -0.392 -2.402 1.851 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.616 -3.254 1.802 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.429 -3.241 0.835 0.00 0.00 O+0 HETATM 69 O UNK 0 -1.916 -4.118 2.851 0.00 0.00 O+0 HETATM 70 C UNK 0 0.861 -3.281 1.982 0.00 0.00 C+0 HETATM 71 C UNK 0 2.027 -2.509 1.419 0.00 0.00 C+0 HETATM 72 C UNK 0 2.801 -3.304 0.406 0.00 0.00 C+0 HETATM 73 O UNK 0 2.593 -3.194 -0.830 0.00 0.00 O+0 HETATM 74 N UNK 0 3.822 -4.234 0.787 0.00 0.00 N+0 HETATM 75 C UNK 0 3.948 -5.487 0.049 0.00 0.00 C+0 HETATM 76 H UNK 0 5.704 -4.894 3.520 0.00 0.00 H+0 HETATM 77 H UNK 0 4.615 -6.004 2.542 0.00 0.00 H+0 HETATM 78 H UNK 0 5.674 -0.802 1.292 0.00 0.00 H+0 HETATM 79 H UNK 0 5.757 -3.211 -0.409 0.00 0.00 H+0 HETATM 80 H UNK 0 7.458 -3.831 1.147 0.00 0.00 H+0 HETATM 81 H UNK 0 8.375 -2.324 0.905 0.00 0.00 H+0 HETATM 82 H UNK 0 8.835 -2.960 -1.467 0.00 0.00 H+0 HETATM 83 H UNK 0 7.894 -4.524 -1.201 0.00 0.00 H+0 HETATM 84 H UNK 0 10.544 -6.093 1.563 0.00 0.00 H+0 HETATM 85 H UNK 0 9.030 -6.526 0.703 0.00 0.00 H+0 HETATM 86 H UNK 0 9.023 -5.249 2.031 0.00 0.00 H+0 HETATM 87 H UNK 0 7.733 0.267 -1.726 0.00 0.00 H+0 HETATM 88 H UNK 0 5.892 1.090 0.029 0.00 0.00 H+0 HETATM 89 H UNK 0 5.455 3.022 -1.409 0.00 0.00 H+0 HETATM 90 H UNK 0 6.356 2.227 -2.736 0.00 0.00 H+0 HETATM 91 H UNK 0 7.455 4.020 -1.573 0.00 0.00 H+0 HETATM 92 H UNK 0 8.566 2.832 0.762 0.00 0.00 H+0 HETATM 93 H UNK 0 7.546 4.268 0.627 0.00 0.00 H+0 HETATM 94 H UNK 0 6.731 2.729 0.887 0.00 0.00 H+0 HETATM 95 H UNK 0 9.585 3.325 -1.785 0.00 0.00 H+0 HETATM 96 H UNK 0 8.767 2.110 -2.745 0.00 0.00 H+0 HETATM 97 H UNK 0 9.383 1.764 -1.018 0.00 0.00 H+0 HETATM 98 H UNK 0 3.102 1.244 -2.978 0.00 0.00 H+0 HETATM 99 H UNK 0 1.562 2.219 -1.568 0.00 0.00 H+0 HETATM 100 H UNK 0 2.454 3.809 1.790 0.00 0.00 H+0 HETATM 101 H UNK 0 3.642 3.671 -2.815 0.00 0.00 H+0 HETATM 102 H UNK 0 4.311 5.054 -1.053 0.00 0.00 H+0 HETATM 103 H UNK 0 2.599 5.255 -0.399 0.00 0.00 H+0 HETATM 104 H UNK 0 3.069 5.896 -1.961 0.00 0.00 H+0 HETATM 105 H UNK 0 0.070 3.387 -3.969 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.350 3.409 -0.941 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.520 4.128 -1.254 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.341 4.332 -3.039 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.236 6.462 -1.908 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.660 6.156 -2.631 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.430 7.095 -0.482 0.00 0.00 H+0 HETATM 112 H UNK 0 0.229 5.450 -0.378 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.111 8.774 0.502 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.721 8.481 1.578 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.712 5.640 2.985 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.685 7.149 2.651 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.146 0.053 -1.714 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.100 1.907 -0.266 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.539 -0.498 -1.989 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.936 0.281 0.555 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.995 -1.359 -2.726 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.615 -2.884 -2.136 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.724 -1.538 -2.805 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.965 -0.696 0.870 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.336 -2.618 0.702 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.141 -3.949 -0.814 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.068 -3.251 -2.281 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.882 -4.037 -0.951 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.232 -0.628 -1.364 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.850 -0.111 0.444 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.184 0.209 0.920 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.194 -1.843 1.314 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.686 -3.266 3.288 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.941 -3.700 4.923 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.702 -2.762 4.667 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.223 -1.363 2.735 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.000 -1.896 -3.063 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.642 -2.525 -2.655 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.227 -0.822 -2.332 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.780 -0.528 1.103 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.501 0.949 2.780 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.987 1.592 2.082 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.550 2.230 1.542 0.00 0.00 H+0 HETATM 144 H UNK 0 0.209 -2.048 -0.166 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.465 -1.838 2.799 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.177 -4.425 3.497 0.00 0.00 H+0 HETATM 147 H UNK 0 0.976 -3.543 3.049 0.00 0.00 H+0 HETATM 148 H UNK 0 0.680 -4.245 1.446 0.00 0.00 H+0 HETATM 149 H UNK 0 1.775 -1.527 1.016 0.00 0.00 H+0 HETATM 150 H UNK 0 2.707 -2.311 2.300 0.00 0.00 H+0 HETATM 151 H UNK 0 3.183 -5.574 -0.739 0.00 0.00 H+0 HETATM 152 H UNK 0 4.928 -5.539 -0.512 0.00 0.00 H+0 HETATM 153 H UNK 0 3.857 -6.374 0.693 0.00 0.00 H+0 CONECT 1 2 76 77 CONECT 2 1 3 74 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 78 CONECT 6 5 7 12 79 CONECT 7 6 8 80 81 CONECT 8 7 9 82 83 CONECT 9 8 10 11 CONECT 10 9 84 85 86 CONECT 11 9 CONECT 12 6 13 14 CONECT 13 12 CONECT 14 12 15 87 CONECT 15 14 16 20 88 CONECT 16 15 17 89 90 CONECT 17 16 18 19 91 CONECT 18 17 92 93 94 CONECT 19 17 95 96 97 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 98 CONECT 23 22 24 27 99 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 100 CONECT 27 23 28 29 101 CONECT 28 27 102 103 104 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 105 CONECT 32 31 33 40 106 CONECT 33 32 34 107 108 CONECT 34 33 35 109 110 CONECT 35 34 36 111 112 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 113 114 CONECT 39 37 115 116 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 117 CONECT 43 42 44 61 118 CONECT 44 43 45 119 CONECT 45 44 46 120 CONECT 46 45 47 48 CONECT 47 46 121 122 123 CONECT 48 46 49 124 CONECT 49 48 50 51 125 CONECT 50 49 126 127 128 CONECT 51 49 52 59 129 CONECT 52 51 53 130 131 CONECT 53 52 54 58 CONECT 54 53 55 132 CONECT 55 54 56 133 CONECT 56 55 57 134 CONECT 57 56 58 135 CONECT 58 57 53 136 CONECT 59 51 60 CONECT 60 59 137 138 139 CONECT 61 43 62 63 140 CONECT 62 61 141 142 143 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 144 CONECT 66 65 67 70 145 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 146 CONECT 70 66 71 147 148 CONECT 71 70 72 149 150 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 2 CONECT 75 74 151 152 153 CONECT 76 1 CONECT 77 1 CONECT 78 5 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 8 CONECT 84 10 CONECT 85 10 CONECT 86 10 CONECT 87 14 CONECT 88 15 CONECT 89 16 CONECT 90 16 CONECT 91 17 CONECT 92 18 CONECT 93 18 CONECT 94 18 CONECT 95 19 CONECT 96 19 CONECT 97 19 CONECT 98 22 CONECT 99 23 CONECT 100 26 CONECT 101 27 CONECT 102 28 CONECT 103 28 CONECT 104 28 CONECT 105 31 CONECT 106 32 CONECT 107 33 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 35 CONECT 113 38 CONECT 114 38 CONECT 115 39 CONECT 116 39 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 47 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 50 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 54 CONECT 133 55 CONECT 134 56 CONECT 135 57 CONECT 136 58 CONECT 137 60 CONECT 138 60 CONECT 139 60 CONECT 140 61 CONECT 141 62 CONECT 142 62 CONECT 143 62 CONECT 144 65 CONECT 145 66 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 71 CONECT 150 71 CONECT 151 75 CONECT 152 75 CONECT 153 75 MASTER 0 0 0 0 0 0 0 0 153 0 308 0 END SMILES for NP0013788 ([D-Met(O)1]MC-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])([H])[S@@](=O)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 NP0013788 ([D-Met(O)1]MC-LR)InChI=1S/C51H78N10O13S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(74-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(47(67)59-39)22-24-75(10)73/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+,75-/m0/s1 3D Structure for NP0013788 ([D-Met(O)1]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H78N10O13S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1071.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1070.54705 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-{2-[(S)-methanesulfinyl]ethyl}-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(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}-5-{2-[(S)-methanesulfinyl]ethyl}-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(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](CCS(C)=O)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/C51H78N10O13S/c1-28(2)25-39-48(68)60-42(50(71)72)32(6)44(64)56-36(17-14-23-54-51(52)53)46(66)55-35(19-18-29(3)26-30(4)40(74-9)27-34-15-12-11-13-16-34)31(5)43(63)58-38(49(69)70)20-21-41(62)61(8)33(7)45(65)57-37(47(67)59-39)22-24-75(10)73/h11-13,15-16,18-19,26,28,30-32,35-40,42H,7,14,17,20-25,27H2,1-6,8-10H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-26+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+,75?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FYGVSVGVTBXKSQ-ZKCOOUHSSA-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 | NPA027575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
