Showing NP-Card for [D-Met(O)1,MeO-Glu6]MC‐LR (NP0013787)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:05:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Met(O)1,MeO-Glu6]MC‐LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Met(O)1,MeO-Glu6]MC‐LR is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on [D-Met(O)1,MeO-Glu6]MC-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013787 ([D-Met(O)1,MeO-Glu6]MC‐LR)
Mrv1652307042106583D
156157 0 0 0 0 999 V2000
5.9296 -6.1750 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -5.0048 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 -4.0793 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 -4.6574 -2.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -2.6951 -1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -1.8938 -0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6999 -2.6681 -0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3195 -3.5079 -1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7735 -4.3888 -0.5629 S 0 0 2 0 0 4 0 0 0 0 0 0
9.3120 -5.4511 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7937 -3.3366 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -0.9139 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -1.4913 1.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 0.4749 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 1.3311 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0008 1.6165 -1.7653 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2283 2.5554 -2.6575 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0109 3.8810 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 2.8594 -3.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.8063 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 0.3506 -1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.7659 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 1.8554 1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2450 2.5817 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 1.9194 2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 3.9340 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 2.6753 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3494 4.1201 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 1.9687 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 0.8214 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 2.3314 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 2.9472 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8403 3.8909 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2418 4.9021 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2164 5.8885 -0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8378 6.7014 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 7.8276 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 8.3118 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 8.5697 1.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.0925 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 2.8024 3.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 0.7391 2.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -0.3955 1.8745 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3881 -0.0455 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 0.4315 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 0.7681 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 0.6466 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 1.2617 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9990 1.6235 -2.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2023 3.1338 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 0.9570 -2.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3985 -0.5056 -2.6123 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0505 -1.3081 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9884 -1.4707 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7472 -2.2524 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5571 -2.9259 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 -2.7713 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 -1.9864 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9654 1.5784 -3.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1050 2.2444 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -1.4637 1.9070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3809 -0.8468 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -2.3925 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -2.4906 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -3.2542 0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -3.9582 1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5441 -5.0533 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 -5.2885 1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -5.8249 3.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -6.8871 3.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -4.5991 0.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5365 -3.6256 0.7279 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6613 -3.9481 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -3.4139 2.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -4.7666 1.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 -5.4453 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 -6.4656 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 -6.9192 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -2.1315 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8784 -1.3374 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5279 -3.2041 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4676 -1.8770 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7190 -2.7811 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6356 -4.1584 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7654 -6.3237 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6362 -4.9239 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2260 -5.7932 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 0.9875 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 2.3340 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0432 0.6523 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0013 2.0421 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 2.1382 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 3.7518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 4.6185 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 4.1370 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 3.8014 -4.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 2.8562 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 2.0136 -4.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -0.1998 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 1.3513 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 4.5565 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.6276 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 4.6093 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 4.5819 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 4.3454 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 2.1087 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 3.6969 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 3.3035 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.4454 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 4.3194 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 5.4517 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 5.2853 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 6.5125 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 9.2884 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 7.6861 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 9.0596 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 8.6237 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 0.4047 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.8057 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -0.1844 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 0.5854 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -0.0617 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 1.6165 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 0.2158 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 1.3671 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 1.3351 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8140 3.5462 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 3.6411 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6894 3.3673 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9655 1.2565 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8221 -0.9383 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4635 -0.7476 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9398 -0.9599 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5176 -2.3462 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -3.5413 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -3.3166 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -1.9151 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5329 2.6858 -4.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9120 1.5650 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9264 3.0865 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 -2.0984 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -1.0930 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 0.2616 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -1.0803 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -3.4200 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 -3.2373 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 -6.8079 3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -7.8355 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -6.9102 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -4.9123 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 -5.4777 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -2.6308 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -3.6390 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -6.4806 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 -5.6071 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -4.9428 3.4236 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
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 2 1 0 0 0 0
58 53 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
6 80 1 6 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
14 88 1 0 0 0 0
15 89 1 1 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
17 92 1 6 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
19 96 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 1 0 0 0
26101 1 0 0 0 0
27102 1 6 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
31106 1 0 0 0 0
32107 1 1 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
42118 1 0 0 0 0
43119 1 1 0 0 0
44120 1 0 0 0 0
45121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 6 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
54133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 0 0 0 0
58137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 1 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 1 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
71150 1 0 0 0 0
71151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
M END
3D MOL for NP0013787 ([D-Met(O)1,MeO-Glu6]MC‐LR)
RDKit 3D
156157 0 0 0 0 0 0 0 0999 V2000
5.9296 -6.1750 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -5.0048 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 -4.0793 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 -4.6574 -2.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -2.6951 -1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -1.8938 -0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6999 -2.6681 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3195 -3.5079 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7735 -4.3888 -0.5629 S 0 0 0 0 0 4 0 0 0 0 0 0
9.3120 -5.4511 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7937 -3.3366 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -0.9139 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -1.4913 1.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 0.4749 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 1.3311 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0008 1.6165 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 2.5554 -2.6575 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0109 3.8810 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 2.8594 -3.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.8063 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 0.3506 -1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.7659 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 1.8554 1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2450 2.5817 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 1.9194 2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 3.9340 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 2.6753 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3494 4.1201 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 1.9687 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 0.8214 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 2.3314 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 2.9472 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8403 3.8909 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 4.9021 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 5.8885 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 6.7014 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 7.8276 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 8.3118 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 8.5697 1.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.0925 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 2.8024 3.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 0.7391 2.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -0.3955 1.8745 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3881 -0.0455 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 0.4315 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 0.7681 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 0.6466 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 1.2617 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9990 1.6235 -2.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2023 3.1338 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 0.9570 -2.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3985 -0.5056 -2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0505 -1.3081 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9884 -1.4707 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7472 -2.2524 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5571 -2.9259 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 -2.7713 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 -1.9864 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9654 1.5784 -3.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1050 2.2444 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -1.4637 1.9070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3809 -0.8468 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -2.3925 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -2.4906 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -3.2542 0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -3.9582 1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5441 -5.0533 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 -5.2885 1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -5.8249 3.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -6.8871 3.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -4.5991 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -3.6256 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -3.9481 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -3.4139 2.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -4.7666 1.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 -5.4453 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 -6.4656 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 -6.9192 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -2.1315 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8784 -1.3374 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5279 -3.2041 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4676 -1.8770 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7190 -2.7811 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6356 -4.1584 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7654 -6.3237 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6362 -4.9239 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2260 -5.7932 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 0.9875 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 2.3340 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0432 0.6523 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0013 2.0421 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 2.1382 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 3.7518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 4.6185 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 4.1370 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 3.8014 -4.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 2.8562 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 2.0136 -4.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -0.1998 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 1.3513 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 4.5565 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.6276 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 4.6093 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 4.5819 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 4.3454 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 2.1087 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 3.6969 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 3.3035 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.4454 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 4.3194 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 5.4517 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 5.2853 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 6.5125 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 9.2884 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 7.6861 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 9.0596 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 8.6237 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 0.4047 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.8057 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -0.1844 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 0.5854 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -0.0617 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 1.6165 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 0.2158 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 1.3671 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 1.3351 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8140 3.5462 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 3.6411 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6894 3.3673 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9655 1.2565 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8221 -0.9383 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4635 -0.7476 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9398 -0.9599 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5176 -2.3462 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -3.5413 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -3.3166 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -1.9151 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5329 2.6858 -4.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9120 1.5650 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9264 3.0865 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 -2.0984 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -1.0930 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 0.2616 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -1.0803 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -3.4200 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 -3.2373 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 -6.8079 3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -7.8355 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -6.9102 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -4.9123 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 -5.4777 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -2.6308 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -3.6390 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -6.4806 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 -5.6071 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -4.9428 3.4236 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
69 70 1 0
66 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
75 2 1 0
58 53 1 0
1 77 1 0
1 78 1 0
5 79 1 0
6 80 1 6
7 81 1 0
7 82 1 0
8 83 1 0
8 84 1 0
10 85 1 0
10 86 1 0
10 87 1 0
14 88 1 0
15 89 1 1
16 90 1 0
16 91 1 0
17 92 1 6
18 93 1 0
18 94 1 0
18 95 1 0
19 96 1 0
19 97 1 0
19 98 1 0
22 99 1 0
23100 1 1
26101 1 0
27102 1 6
28103 1 0
28104 1 0
28105 1 0
31106 1 0
32107 1 1
33108 1 0
33109 1 0
34110 1 0
34111 1 0
35112 1 0
35113 1 0
38114 1 0
38115 1 0
39116 1 0
39117 1 0
42118 1 0
43119 1 1
44120 1 0
45121 1 0
47122 1 0
47123 1 0
47124 1 0
48125 1 0
49126 1 6
50127 1 0
50128 1 0
50129 1 0
51130 1 1
52131 1 0
52132 1 0
54133 1 0
55134 1 0
56135 1 0
57136 1 0
58137 1 0
60138 1 0
60139 1 0
60140 1 0
61141 1 1
62142 1 0
62143 1 0
62144 1 0
65145 1 0
66146 1 1
70147 1 0
70148 1 0
70149 1 0
71150 1 0
71151 1 0
72152 1 0
72153 1 0
76154 1 0
76155 1 0
76156 1 0
M END
3D SDF for NP0013787 ([D-Met(O)1,MeO-Glu6]MC‐LR)
Mrv1652307042106583D
156157 0 0 0 0 999 V2000
5.9296 -6.1750 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -5.0048 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 -4.0793 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 -4.6574 -2.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -2.6951 -1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -1.8938 -0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6999 -2.6681 -0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3195 -3.5079 -1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7735 -4.3888 -0.5629 S 0 0 2 0 0 4 0 0 0 0 0 0
9.3120 -5.4511 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7937 -3.3366 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -0.9139 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -1.4913 1.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 0.4749 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 1.3311 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0008 1.6165 -1.7653 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2283 2.5554 -2.6575 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0109 3.8810 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 2.8594 -3.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.8063 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 0.3506 -1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.7659 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 1.8554 1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2450 2.5817 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 1.9194 2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 3.9340 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 2.6753 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3494 4.1201 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 1.9687 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 0.8214 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 2.3314 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 2.9472 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8403 3.8909 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2418 4.9021 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2164 5.8885 -0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8378 6.7014 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 7.8276 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 8.3118 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 8.5697 1.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.0925 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 2.8024 3.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 0.7391 2.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -0.3955 1.8745 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3881 -0.0455 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 0.4315 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 0.7681 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 0.6466 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 1.2617 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9990 1.6235 -2.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2023 3.1338 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 0.9570 -2.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3985 -0.5056 -2.6123 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0505 -1.3081 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9884 -1.4707 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7472 -2.2524 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5571 -2.9259 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 -2.7713 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 -1.9864 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9654 1.5784 -3.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1050 2.2444 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -1.4637 1.9070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3809 -0.8468 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -2.3925 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -2.4906 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -3.2542 0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -3.9582 1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5441 -5.0533 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 -5.2885 1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -5.8249 3.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -6.8871 3.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -4.5991 0.8361 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5365 -3.6256 0.7279 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6613 -3.9481 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -3.4139 2.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -4.7666 1.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 -5.4453 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 -6.4656 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 -6.9192 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -2.1315 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8784 -1.3374 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5279 -3.2041 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4676 -1.8770 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7190 -2.7811 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6356 -4.1584 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7654 -6.3237 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6362 -4.9239 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2260 -5.7932 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 0.9875 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 2.3340 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0432 0.6523 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0013 2.0421 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 2.1382 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 3.7518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 4.6185 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 4.1370 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 3.8014 -4.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 2.8562 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 2.0136 -4.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -0.1998 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 1.3513 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 4.5565 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.6276 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 4.6093 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 4.5819 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 4.3454 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 2.1087 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 3.6969 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 3.3035 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.4454 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 4.3194 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 5.4517 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 5.2853 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 6.5125 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 9.2884 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 7.6861 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 9.0596 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 8.6237 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 0.4047 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.8057 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -0.1844 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 0.5854 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -0.0617 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 1.6165 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 0.2158 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 1.3671 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 1.3351 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8140 3.5462 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 3.6411 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6894 3.3673 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9655 1.2565 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8221 -0.9383 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4635 -0.7476 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9398 -0.9599 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5176 -2.3462 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -3.5413 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -3.3166 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -1.9151 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5329 2.6858 -4.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9120 1.5650 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9264 3.0865 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 -2.0984 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -1.0930 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 0.2616 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -1.0803 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -3.4200 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 -3.2373 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 -6.8079 3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -7.8355 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -6.9102 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -4.9123 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 -5.4777 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -2.6308 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -3.6390 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -6.4806 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 -5.6071 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -4.9428 3.4236 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
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 2 1 0 0 0 0
58 53 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
6 80 1 6 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
14 88 1 0 0 0 0
15 89 1 1 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
17 92 1 6 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
19 96 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 1 0 0 0
26101 1 0 0 0 0
27102 1 6 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
31106 1 0 0 0 0
32107 1 1 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
42118 1 0 0 0 0
43119 1 1 0 0 0
44120 1 0 0 0 0
45121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
47124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 6 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
54133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 0 0 0 0
58137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 1 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 1 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
71150 1 0 0 0 0
71151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013787
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H80N10O13S/c1-29(2)26-40-49(69)61-43(50(70)71)33(6)45(65)57-37(18-15-24-55-52(53)54)47(67)56-36(20-19-30(3)27-31(4)41(74-9)28-35-16-13-12-14-17-35)32(5)44(64)59-39(51(72)75-10)21-22-42(63)62(8)34(7)46(66)58-38(48(68)60-40)23-25-76(11)73/h12-14,16-17,19-20,27,29,31-33,36-41,43H,7,15,18,21-26,28H2,1-6,8-11H3,(H,56,67)(H,57,65)(H,58,66)(H,59,64)(H,60,68)(H,61,69)(H,70,71)(H4,53,54,55)/b20-19+,30-27+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+,76-/m0/s1
> <INCHI_KEY>
RHTINHKLEAGZRI-MPCZMROASA-N
> <FORMULA>
C52H80N10O13S
> <MOLECULAR_WEIGHT>
1085.33
> <EXACT_MASS>
1084.56270385
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
115.70445919254635
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-{2-[(S)-methanesulfinyl]ethyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-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-carboxylic acid
> <ALOGPS_LOGP>
1.43
> <JCHEM_LOGP>
-2.713074373640219
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.74402268584657
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.458911780817221
> <JCHEM_PKA_STRONGEST_BASIC>
10.79784904864789
> <JCHEM_POLAR_SURFACE_AREA>
349.21
> <JCHEM_REFRACTIVITY>
286.8962
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e-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,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-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-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013787 ([D-Met(O)1,MeO-Glu6]MC‐LR)
RDKit 3D
156157 0 0 0 0 0 0 0 0999 V2000
5.9296 -6.1750 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -5.0048 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 -4.0793 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 -4.6574 -2.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -2.6951 -1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4911 -1.8938 -0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6999 -2.6681 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3195 -3.5079 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7735 -4.3888 -0.5629 S 0 0 0 0 0 4 0 0 0 0 0 0
9.3120 -5.4511 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7937 -3.3366 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0960 -0.9139 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -1.4913 1.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 0.4749 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2855 1.3311 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0008 1.6165 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 2.5554 -2.6575 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0109 3.8810 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 2.8594 -3.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.8063 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 0.3506 -1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.7659 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 1.8554 1.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2450 2.5817 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 1.9194 2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 3.9340 2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 2.6753 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3494 4.1201 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 1.9687 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 0.8214 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 2.3314 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 2.9472 1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8403 3.8909 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 4.9021 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 5.8885 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 6.7014 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 7.8276 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 8.3118 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 8.5697 1.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.0925 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 2.8024 3.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 0.7391 2.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -0.3955 1.8745 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3881 -0.0455 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 0.4315 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 0.7681 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 0.6466 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 1.2617 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9990 1.6235 -2.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2023 3.1338 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 0.9570 -2.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3985 -0.5056 -2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0505 -1.3081 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9884 -1.4707 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7472 -2.2524 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5571 -2.9259 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 -2.7713 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 -1.9864 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9654 1.5784 -3.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1050 2.2444 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -1.4637 1.9070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3809 -0.8468 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 -2.3925 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -2.4906 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -3.2542 0.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -3.9582 1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5441 -5.0533 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 -5.2885 1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -5.8249 3.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -6.8871 3.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -4.5991 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -3.6256 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -3.9481 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -3.4139 2.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -4.7666 1.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 -5.4453 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 -6.4656 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 -6.9192 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -2.1315 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8784 -1.3374 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5279 -3.2041 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4676 -1.8770 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7190 -2.7811 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6356 -4.1584 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7654 -6.3237 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6362 -4.9239 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2260 -5.7932 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 0.9875 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 2.3340 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0432 0.6523 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0013 2.0421 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 2.1382 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 3.7518 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 4.6185 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 4.1370 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 3.8014 -4.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 2.8562 -3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 2.0136 -4.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -0.1998 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 1.3513 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 4.5565 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.6276 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 4.6093 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 4.5819 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 4.3454 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 2.1087 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 3.6969 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 3.3035 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 4.4454 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 4.3194 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 5.4517 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 5.2853 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 6.5125 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 9.2884 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 7.6861 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 9.0596 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 8.6237 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 0.4047 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.8057 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -0.1844 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 0.5854 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -0.0617 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 1.6165 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 0.2158 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 1.3671 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 1.3351 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8140 3.5462 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2033 3.6411 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6894 3.3673 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9655 1.2565 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8221 -0.9383 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4635 -0.7476 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9398 -0.9599 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5176 -2.3462 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -3.5413 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 -3.3166 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -1.9151 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5329 2.6858 -4.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9120 1.5650 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9264 3.0865 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 -2.0984 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -1.0930 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 0.2616 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -1.0803 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -3.4200 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5873 -3.2373 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 -6.8079 3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -7.8355 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -6.9102 4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -4.9123 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 -5.4777 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -2.6308 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -3.6390 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -6.4806 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 -5.6071 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -4.9428 3.4236 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
69 70 1 0
66 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
75 2 1 0
58 53 1 0
1 77 1 0
1 78 1 0
5 79 1 0
6 80 1 6
7 81 1 0
7 82 1 0
8 83 1 0
8 84 1 0
10 85 1 0
10 86 1 0
10 87 1 0
14 88 1 0
15 89 1 1
16 90 1 0
16 91 1 0
17 92 1 6
18 93 1 0
18 94 1 0
18 95 1 0
19 96 1 0
19 97 1 0
19 98 1 0
22 99 1 0
23100 1 1
26101 1 0
27102 1 6
28103 1 0
28104 1 0
28105 1 0
31106 1 0
32107 1 1
33108 1 0
33109 1 0
34110 1 0
34111 1 0
35112 1 0
35113 1 0
38114 1 0
38115 1 0
39116 1 0
39117 1 0
42118 1 0
43119 1 1
44120 1 0
45121 1 0
47122 1 0
47123 1 0
47124 1 0
48125 1 0
49126 1 6
50127 1 0
50128 1 0
50129 1 0
51130 1 1
52131 1 0
52132 1 0
54133 1 0
55134 1 0
56135 1 0
57136 1 0
58137 1 0
60138 1 0
60139 1 0
60140 1 0
61141 1 1
62142 1 0
62143 1 0
62144 1 0
65145 1 0
66146 1 1
70147 1 0
70148 1 0
70149 1 0
71150 1 0
71151 1 0
72152 1 0
72153 1 0
76154 1 0
76155 1 0
76156 1 0
M END
PDB for NP0013787 ([D-Met(O)1,MeO-Glu6]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 5.930 -6.175 -0.151 0.00 0.00 C+0 HETATM 2 C UNK 0 5.313 -5.005 0.055 0.00 0.00 C+0 HETATM 3 C UNK 0 5.248 -4.079 -1.067 0.00 0.00 C+0 HETATM 4 O UNK 0 5.005 -4.657 -2.197 0.00 0.00 O+0 HETATM 5 N UNK 0 5.412 -2.695 -1.051 0.00 0.00 N+0 HETATM 6 C UNK 0 6.491 -1.894 -0.560 0.00 0.00 C+0 HETATM 7 C UNK 0 7.700 -2.668 -0.086 0.00 0.00 C+0 HETATM 8 C UNK 0 8.319 -3.508 -1.173 0.00 0.00 C+0 HETATM 9 S UNK 0 9.774 -4.389 -0.563 0.00 0.00 S+0 HETATM 10 C UNK 0 9.312 -5.451 0.785 0.00 0.00 C+0 HETATM 11 O UNK 0 10.794 -3.337 -0.155 0.00 0.00 O+0 HETATM 12 C UNK 0 6.096 -0.914 0.484 0.00 0.00 C+0 HETATM 13 O UNK 0 5.777 -1.491 1.597 0.00 0.00 O+0 HETATM 14 N UNK 0 6.037 0.475 0.403 0.00 0.00 N+0 HETATM 15 C UNK 0 5.285 1.331 -0.484 0.00 0.00 C+0 HETATM 16 C UNK 0 6.001 1.617 -1.765 0.00 0.00 C+0 HETATM 17 C UNK 0 5.228 2.555 -2.658 0.00 0.00 C+0 HETATM 18 C UNK 0 5.011 3.881 -1.918 0.00 0.00 C+0 HETATM 19 C UNK 0 6.048 2.859 -3.928 0.00 0.00 C+0 HETATM 20 C UNK 0 3.909 0.806 -0.702 0.00 0.00 C+0 HETATM 21 O UNK 0 3.647 0.351 -1.872 0.00 0.00 O+0 HETATM 22 N UNK 0 2.885 0.766 0.250 0.00 0.00 N+0 HETATM 23 C UNK 0 2.316 1.855 1.013 0.00 0.00 C+0 HETATM 24 C UNK 0 3.245 2.582 1.863 0.00 0.00 C+0 HETATM 25 O UNK 0 4.183 1.919 2.440 0.00 0.00 O+0 HETATM 26 O UNK 0 3.259 3.934 2.145 0.00 0.00 O+0 HETATM 27 C UNK 0 1.431 2.675 0.111 0.00 0.00 C+0 HETATM 28 C UNK 0 1.349 4.120 0.417 0.00 0.00 C+0 HETATM 29 C UNK 0 0.154 1.969 -0.103 0.00 0.00 C+0 HETATM 30 O UNK 0 0.293 0.821 -0.683 0.00 0.00 O+0 HETATM 31 N UNK 0 -1.156 2.331 0.212 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.709 2.947 1.356 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.840 3.891 0.862 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.242 4.902 -0.085 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.216 5.888 -0.631 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.838 6.701 0.376 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.286 7.828 0.761 0.00 0.00 C+0 HETATM 38 N UNK 0 -2.072 8.312 0.228 0.00 0.00 N+0 HETATM 39 N UNK 0 -3.969 8.570 1.760 0.00 0.00 N+0 HETATM 40 C UNK 0 -2.331 2.092 2.381 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.037 2.802 3.216 0.00 0.00 O+0 HETATM 42 N UNK 0 -2.320 0.739 2.635 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.816 -0.396 1.875 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.388 -0.046 0.576 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.594 0.432 0.421 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.126 0.768 -0.883 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.386 0.647 -2.155 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.387 1.262 -0.986 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.999 1.624 -2.259 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.202 3.134 -2.372 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.295 0.957 -2.531 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.399 -0.506 -2.612 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.050 -1.308 -1.431 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.988 -1.471 -0.396 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.747 -2.252 0.705 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.557 -2.926 0.853 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.625 -2.771 -0.162 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.863 -1.986 -1.272 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.965 1.578 -3.613 0.00 0.00 O+0 HETATM 60 C UNK 0 -10.105 2.244 -3.245 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.773 -1.464 1.907 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.381 -0.847 2.103 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.727 -2.393 0.793 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.682 -2.491 -0.070 0.00 0.00 O+0 HETATM 65 N UNK 0 -0.652 -3.254 0.560 0.00 0.00 N+0 HETATM 66 C UNK 0 0.155 -3.958 1.502 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.544 -5.053 2.203 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.745 -5.289 1.934 0.00 0.00 O+0 HETATM 69 O UNK 0 0.089 -5.825 3.149 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.516 -6.887 3.860 0.00 0.00 C+0 HETATM 71 C UNK 0 1.379 -4.599 0.836 0.00 0.00 C+0 HETATM 72 C UNK 0 2.537 -3.626 0.728 0.00 0.00 C+0 HETATM 73 C UNK 0 3.661 -3.948 1.632 0.00 0.00 C+0 HETATM 74 O UNK 0 3.606 -3.414 2.796 0.00 0.00 O+0 HETATM 75 N UNK 0 4.763 -4.767 1.345 0.00 0.00 N+0 HETATM 76 C UNK 0 5.407 -5.445 2.475 0.00 0.00 C+0 HETATM 77 H UNK 0 6.368 -6.466 -1.071 0.00 0.00 H+0 HETATM 78 H UNK 0 6.012 -6.919 0.657 0.00 0.00 H+0 HETATM 79 H UNK 0 4.610 -2.131 -1.479 0.00 0.00 H+0 HETATM 80 H UNK 0 6.878 -1.337 -1.474 0.00 0.00 H+0 HETATM 81 H UNK 0 7.528 -3.204 0.853 0.00 0.00 H+0 HETATM 82 H UNK 0 8.468 -1.877 0.162 0.00 0.00 H+0 HETATM 83 H UNK 0 8.719 -2.781 -1.943 0.00 0.00 H+0 HETATM 84 H UNK 0 7.636 -4.158 -1.711 0.00 0.00 H+0 HETATM 85 H UNK 0 8.765 -6.324 0.382 0.00 0.00 H+0 HETATM 86 H UNK 0 8.636 -4.924 1.520 0.00 0.00 H+0 HETATM 87 H UNK 0 10.226 -5.793 1.328 0.00 0.00 H+0 HETATM 88 H UNK 0 6.652 0.988 1.137 0.00 0.00 H+0 HETATM 89 H UNK 0 5.142 2.334 -0.008 0.00 0.00 H+0 HETATM 90 H UNK 0 6.043 0.652 -2.361 0.00 0.00 H+0 HETATM 91 H UNK 0 7.001 2.042 -1.628 0.00 0.00 H+0 HETATM 92 H UNK 0 4.288 2.138 -3.032 0.00 0.00 H+0 HETATM 93 H UNK 0 4.217 3.752 -1.163 0.00 0.00 H+0 HETATM 94 H UNK 0 4.743 4.619 -2.694 0.00 0.00 H+0 HETATM 95 H UNK 0 6.004 4.137 -1.474 0.00 0.00 H+0 HETATM 96 H UNK 0 5.739 3.801 -4.396 0.00 0.00 H+0 HETATM 97 H UNK 0 7.114 2.856 -3.603 0.00 0.00 H+0 HETATM 98 H UNK 0 5.891 2.014 -4.608 0.00 0.00 H+0 HETATM 99 H UNK 0 2.455 -0.200 0.440 0.00 0.00 H+0 HETATM 100 H UNK 0 1.558 1.351 1.725 0.00 0.00 H+0 HETATM 101 H UNK 0 4.033 4.556 1.928 0.00 0.00 H+0 HETATM 102 H UNK 0 1.939 2.628 -0.925 0.00 0.00 H+0 HETATM 103 H UNK 0 2.320 4.609 0.081 0.00 0.00 H+0 HETATM 104 H UNK 0 0.604 4.582 -0.296 0.00 0.00 H+0 HETATM 105 H UNK 0 1.155 4.345 1.458 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.887 2.109 -0.557 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.004 3.697 1.842 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.662 3.304 0.450 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.222 4.445 1.746 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.734 4.319 -0.878 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.470 5.452 0.517 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.047 5.285 -1.099 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.739 6.513 -1.403 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.790 9.288 0.401 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.471 7.686 -0.334 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.849 9.060 1.557 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.568 8.624 2.736 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.881 0.405 3.565 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.699 -0.806 2.468 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.793 -0.184 -0.294 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.235 0.585 1.317 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.926 -0.062 -2.842 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.360 1.617 -2.712 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.376 0.216 -2.061 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.912 1.367 -0.026 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.316 1.335 -3.128 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.814 3.546 -1.560 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.203 3.641 -2.295 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.689 3.367 -3.337 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.966 1.256 -1.639 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.822 -0.938 -3.482 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.463 -0.748 -2.881 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.940 -0.960 -0.470 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.518 -2.346 1.488 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.369 -3.541 1.716 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.689 -3.317 -0.019 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.104 -1.915 -2.026 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.533 2.686 -4.179 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.912 1.565 -2.870 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.926 3.087 -2.567 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.917 -2.098 2.836 0.00 0.00 H+0 HETATM 142 H UNK 0 0.075 -1.093 3.062 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.493 0.262 2.103 0.00 0.00 H+0 HETATM 144 H UNK 0 0.308 -1.080 1.279 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.395 -3.420 -0.469 0.00 0.00 H+0 HETATM 146 H UNK 0 0.587 -3.237 2.224 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.624 -6.808 3.825 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.131 -7.835 3.400 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.155 -6.910 4.924 0.00 0.00 H+0 HETATM 150 H UNK 0 1.041 -4.912 -0.167 0.00 0.00 H+0 HETATM 151 H UNK 0 1.729 -5.478 1.386 0.00 0.00 H+0 HETATM 152 H UNK 0 2.102 -2.631 0.994 0.00 0.00 H+0 HETATM 153 H UNK 0 2.876 -3.639 -0.334 0.00 0.00 H+0 HETATM 154 H UNK 0 4.959 -6.481 2.493 0.00 0.00 H+0 HETATM 155 H UNK 0 6.480 -5.607 2.292 0.00 0.00 H+0 HETATM 156 H UNK 0 5.187 -4.943 3.424 0.00 0.00 H+0 CONECT 1 2 77 78 CONECT 2 1 3 75 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 79 CONECT 6 5 7 12 80 CONECT 7 6 8 81 82 CONECT 8 7 9 83 84 CONECT 9 8 10 11 CONECT 10 9 85 86 87 CONECT 11 9 CONECT 12 6 13 14 CONECT 13 12 CONECT 14 12 15 88 CONECT 15 14 16 20 89 CONECT 16 15 17 90 91 CONECT 17 16 18 19 92 CONECT 18 17 93 94 95 CONECT 19 17 96 97 98 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 99 CONECT 23 22 24 27 100 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 101 CONECT 27 23 28 29 102 CONECT 28 27 103 104 105 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 106 CONECT 32 31 33 40 107 CONECT 33 32 34 108 109 CONECT 34 33 35 110 111 CONECT 35 34 36 112 113 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 114 115 CONECT 39 37 116 117 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 118 CONECT 43 42 44 61 119 CONECT 44 43 45 120 CONECT 45 44 46 121 CONECT 46 45 47 48 CONECT 47 46 122 123 124 CONECT 48 46 49 125 CONECT 49 48 50 51 126 CONECT 50 49 127 128 129 CONECT 51 49 52 59 130 CONECT 52 51 53 131 132 CONECT 53 52 54 58 CONECT 54 53 55 133 CONECT 55 54 56 134 CONECT 56 55 57 135 CONECT 57 56 58 136 CONECT 58 57 53 137 CONECT 59 51 60 CONECT 60 59 138 139 140 CONECT 61 43 62 63 141 CONECT 62 61 142 143 144 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 145 CONECT 66 65 67 71 146 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 147 148 149 CONECT 71 66 72 150 151 CONECT 72 71 73 152 153 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 2 CONECT 76 75 154 155 156 CONECT 77 1 CONECT 78 1 CONECT 79 5 CONECT 80 6 CONECT 81 7 CONECT 82 7 CONECT 83 8 CONECT 84 8 CONECT 85 10 CONECT 86 10 CONECT 87 10 CONECT 88 14 CONECT 89 15 CONECT 90 16 CONECT 91 16 CONECT 92 17 CONECT 93 18 CONECT 94 18 CONECT 95 18 CONECT 96 19 CONECT 97 19 CONECT 98 19 CONECT 99 22 CONECT 100 23 CONECT 101 26 CONECT 102 27 CONECT 103 28 CONECT 104 28 CONECT 105 28 CONECT 106 31 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 38 CONECT 115 38 CONECT 116 39 CONECT 117 39 CONECT 118 42 CONECT 119 43 CONECT 120 44 CONECT 121 45 CONECT 122 47 CONECT 123 47 CONECT 124 47 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 50 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 52 CONECT 133 54 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 62 CONECT 143 62 CONECT 144 62 CONECT 145 65 CONECT 146 66 CONECT 147 70 CONECT 148 70 CONECT 149 70 CONECT 150 71 CONECT 151 71 CONECT 152 72 CONECT 153 72 CONECT 154 76 CONECT 155 76 CONECT 156 76 MASTER 0 0 0 0 0 0 0 0 156 0 314 0 END SMILES for NP0013787 ([D-Met(O)1,MeO-Glu6]MC‐LR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013787 ([D-Met(O)1,MeO-Glu6]MC‐LR)InChI=1S/C52H80N10O13S/c1-29(2)26-40-49(69)61-43(50(70)71)33(6)45(65)57-37(18-15-24-55-52(53)54)47(67)56-36(20-19-30(3)27-31(4)41(74-9)28-35-16-13-12-14-17-35)32(5)44(64)59-39(51(72)75-10)21-22-42(63)62(8)34(7)46(66)58-38(48(68)60-40)23-25-76(11)73/h12-14,16-17,19-20,27,29,31-33,36-41,43H,7,15,18,21-26,28H2,1-6,8-11H3,(H,56,67)(H,57,65)(H,58,66)(H,59,64)(H,60,68)(H,61,69)(H,70,71)(H4,53,54,55)/b20-19+,30-27+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+,76-/m0/s1 3D Structure for NP0013787 ([D-Met(O)1,MeO-Glu6]MC‐LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H80N10O13S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1085.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1084.56270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-{2-[(S)-methanesulfinyl]ethyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-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-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-5-{2-[(S)-methanesulfinyl]ethyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-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-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCS(C)=O)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H80N10O13S/c1-29(2)26-40-49(69)61-43(50(70)71)33(6)45(65)57-37(18-15-24-55-52(53)54)47(67)56-36(20-19-30(3)27-31(4)41(74-9)28-35-16-13-12-14-17-35)32(5)44(64)59-39(51(72)75-10)21-22-42(63)62(8)34(7)46(66)58-38(48(68)60-40)23-25-76(11)73/h12-14,16-17,19-20,27,29,31-33,36-41,43H,7,15,18,21-26,28H2,1-6,8-11H3,(H,56,67)(H,57,65)(H,58,66)(H,59,64)(H,60,68)(H,61,69)(H,70,71)(H4,53,54,55)/b20-19+,30-27+/t31-,32-,33-,36-,37-,38+,39+,40-,41-,43+,76?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RHTINHKLEAGZRI-MPCZMROASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027576 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
