Showing NP-Card for [D-Met1]MC-LR (NP0011725)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:19:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Met1]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Met1]MC-LR is found in Phormidium sp. DVL1003c. Based on a literature review very few articles have been published on [D-Met1]MC-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011725 ([D-Met1]MC-LR)
Mrv1652307012121563D
152153 0 0 0 0 999 V2000
5.3672 -4.7546 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -3.9209 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 -2.5348 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -2.3987 1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 -1.3744 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -0.9328 -0.8540 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2380 -2.0340 -1.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3453 -1.6534 -2.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9163 -1.2573 -2.0088 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7630 -2.6839 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.4986 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 -1.4663 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 0.8051 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7975 1.9781 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8242 3.0949 0.9075 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7949 2.6517 1.9486 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1652 2.3002 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8140 3.7511 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 2.5662 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 2.5382 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 3.1473 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 2.9453 1.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2776 4.0964 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 5.0630 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 4.1652 3.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 2.8257 1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0860 2.1176 2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 2.0685 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.9114 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 1.5161 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 2.1543 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5055 3.5529 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9680 4.0349 0.7286 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9280 5.4534 1.2783 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1507 6.3203 0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 6.5818 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 5.9711 -1.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 7.4671 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 2.0731 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 2.8933 -2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 1.1621 -1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -0.2146 -0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5653 -0.5031 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -1.2513 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6622 -1.4768 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -0.8474 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7015 -2.2456 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8250 -2.5803 1.5631 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8571 -4.1265 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1624 -2.1286 1.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1557 -0.6189 0.8331 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4334 -0.1231 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4541 0.2403 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 0.7034 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8102 0.8037 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7935 0.4425 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6156 -0.0180 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 -2.4184 1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1404 -3.2353 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -1.1971 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2110 -1.2540 -2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -2.5470 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -2.7085 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -3.6631 -1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -3.7071 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3317 -3.4793 -4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -3.3031 -4.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -3.4614 -4.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.9043 -1.9233 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8142 -3.7409 -1.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1326 -4.0321 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -3.8815 -2.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -4.4493 -0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -5.5375 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -4.4571 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.7798 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -0.6974 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -0.1144 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 -2.8935 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -2.3732 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 -2.4536 -3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -0.7822 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4551 -2.2726 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 -3.1712 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0827 -3.3636 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 0.9311 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 1.8465 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 4.0663 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4099 3.1663 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 1.7314 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8425 1.2281 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 2.9711 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9225 2.4713 4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2508 4.7144 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5597 3.7055 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2635 3.6078 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 3.8270 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 2.0219 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 4.6757 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 3.8528 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 2.8026 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 1.3306 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 1.5688 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 0.4889 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 1.5730 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 4.2611 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 3.4818 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4695 3.3932 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 3.9610 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 5.8801 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 5.4341 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 6.0803 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 5.4419 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 7.7927 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 7.7902 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 1.4629 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 -0.2355 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.0621 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6998 -1.7282 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6729 -0.6619 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 0.1718 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 -1.4559 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6961 -2.6759 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7698 -2.2799 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1488 -4.4279 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8728 -4.5143 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6616 -4.4565 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4020 -2.6056 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0212 -0.1129 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3149 -0.2735 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3306 0.1651 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4302 0.9837 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7452 1.1678 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9107 0.5141 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8356 -0.2932 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8537 -3.4108 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7635 -4.2191 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7176 -2.7257 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 -0.8347 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6885 -1.0275 -3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -0.4537 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -2.2701 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -4.5528 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -4.7956 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -4.2905 -5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -2.0826 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -2.5062 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 -3.2490 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -4.6922 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 -5.5673 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -6.5003 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 -5.4749 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 2 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
13 86 1 0 0 0 0
14 87 1 1 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
16 90 1 6 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 1 0 0 0
25 99 1 0 0 0 0
26100 1 1 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 1 0 0 0
32106 1 0 0 0 0
32107 1 0 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
37112 1 0 0 0 0
37113 1 0 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
41116 1 0 0 0 0
42117 1 1 0 0 0
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50128 1 6 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
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54132 1 0 0 0 0
55133 1 0 0 0 0
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59138 1 0 0 0 0
60139 1 6 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 6 0 0 0
68145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
74152 1 0 0 0 0
M END
3D MOL for NP0011725 ([D-Met1]MC-LR)
RDKit 3D
152153 0 0 0 0 0 0 0 0999 V2000
5.3672 -4.7546 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -3.9209 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 -2.5348 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -2.3987 1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 -1.3744 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -0.9328 -0.8540 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2380 -2.0340 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3453 -1.6534 -2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9163 -1.2573 -2.0088 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7630 -2.6839 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.4986 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 -1.4663 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 0.8051 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7975 1.9781 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8242 3.0949 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 2.6517 1.9486 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1652 2.3002 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8140 3.7511 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 2.5662 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 2.5382 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 3.1473 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 2.9453 1.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2776 4.0964 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 5.0630 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 4.1652 3.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 2.8257 1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0860 2.1176 2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 2.0685 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.9114 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 1.5161 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 2.1543 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5055 3.5529 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 4.0349 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 5.4534 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 6.3203 0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 6.5818 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 5.9711 -1.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 7.4671 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 2.0731 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 2.8933 -2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 1.1621 -1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -0.2146 -0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5653 -0.5031 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -1.2513 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6622 -1.4768 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -0.8474 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7015 -2.2456 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8250 -2.5803 1.5631 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8571 -4.1265 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1624 -2.1286 1.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1557 -0.6189 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4334 -0.1231 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4541 0.2403 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 0.7034 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8102 0.8037 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7935 0.4425 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6156 -0.0180 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 -2.4184 1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1404 -3.2353 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -1.1971 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2110 -1.2540 -2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -2.5470 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -2.7085 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -3.6631 -1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -3.7071 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8257 -3.4614 -4.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.9043 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8142 -3.7409 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 -4.0321 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -3.8815 -2.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -4.4493 -0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -5.5375 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -4.4571 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.7798 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -0.6974 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -0.1144 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 -2.8935 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -2.3732 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 -2.4536 -3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -0.7822 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4551 -2.2726 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 -3.1712 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0827 -3.3636 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 0.9311 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 1.8465 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 4.0663 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4099 3.1663 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 1.7314 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8425 1.2281 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 2.9711 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9225 2.4713 4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2508 4.7144 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5597 3.7055 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2635 3.6078 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 3.8270 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 2.0219 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 4.6757 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 3.8528 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 2.8026 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 1.3306 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 1.5688 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 0.4889 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 1.5730 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 4.2611 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 3.4818 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3699 6.0803 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 5.4419 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 7.7927 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 7.7902 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 1.4629 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 -0.2355 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.0621 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6729 -0.6619 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 0.1718 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 -1.4559 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8728 -4.5143 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7176 -2.7257 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 -0.8347 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0367 -4.5528 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -4.7956 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -4.2905 -5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -2.0826 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8895 -3.2490 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -4.6922 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 -5.5673 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -6.5003 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 -5.4749 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 6
7 79 1 0
7 80 1 0
8 81 1 0
8 82 1 0
10 83 1 0
10 84 1 0
10 85 1 0
13 86 1 0
14 87 1 1
15 88 1 0
15 89 1 0
16 90 1 6
17 91 1 0
17 92 1 0
17 93 1 0
18 94 1 0
18 95 1 0
18 96 1 0
21 97 1 0
22 98 1 1
25 99 1 0
26100 1 1
27101 1 0
27102 1 0
27103 1 0
30104 1 0
31105 1 1
32106 1 0
32107 1 0
33108 1 0
33109 1 0
34110 1 0
34111 1 0
37112 1 0
37113 1 0
38114 1 0
38115 1 0
41116 1 0
42117 1 1
43118 1 0
44119 1 0
46120 1 0
46121 1 0
46122 1 0
47123 1 0
48124 1 1
49125 1 0
49126 1 0
49127 1 0
50128 1 6
51129 1 0
51130 1 0
53131 1 0
54132 1 0
55133 1 0
56134 1 0
57135 1 0
59136 1 0
59137 1 0
59138 1 0
60139 1 6
61140 1 0
61141 1 0
61142 1 0
64143 1 0
65144 1 6
68145 1 0
69146 1 0
69147 1 0
70148 1 0
70149 1 0
74150 1 0
74151 1 0
74152 1 0
M END
3D SDF for NP0011725 ([D-Met1]MC-LR)
Mrv1652307012121563D
152153 0 0 0 0 999 V2000
5.3672 -4.7546 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -3.9209 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 -2.5348 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -2.3987 1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 -1.3744 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -0.9328 -0.8540 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2380 -2.0340 -1.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3453 -1.6534 -2.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9163 -1.2573 -2.0088 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7630 -2.6839 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.4986 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 -1.4663 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 0.8051 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7975 1.9781 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8242 3.0949 0.9075 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7949 2.6517 1.9486 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1652 2.3002 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8140 3.7511 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 2.5662 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 2.5382 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 3.1473 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 2.9453 1.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2776 4.0964 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 5.0630 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 4.1652 3.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 2.8257 1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0860 2.1176 2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 2.0685 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.9114 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 1.5161 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 2.1543 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5055 3.5529 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9680 4.0349 0.7286 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9280 5.4534 1.2783 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1507 6.3203 0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 6.5818 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 5.9711 -1.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 7.4671 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 2.0731 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 2.8933 -2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 1.1621 -1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -0.2146 -0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5653 -0.5031 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -1.2513 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6622 -1.4768 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -0.8474 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7015 -2.2456 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8250 -2.5803 1.5631 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8571 -4.1265 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1624 -2.1286 1.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1557 -0.6189 0.8331 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4334 -0.1231 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4541 0.2403 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 0.7034 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8102 0.8037 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7935 0.4425 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6156 -0.0180 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 -2.4184 1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1404 -3.2353 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -1.1971 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2110 -1.2540 -2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -2.5470 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -2.7085 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -3.6631 -1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -3.7071 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3317 -3.4793 -4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -3.3031 -4.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -3.4614 -4.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.9043 -1.9233 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8142 -3.7409 -1.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1326 -4.0321 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -3.8815 -2.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -4.4493 -0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -5.5375 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -4.4571 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.7798 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -0.6974 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -0.1144 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 -2.8935 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -2.3732 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 -2.4536 -3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -0.7822 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4551 -2.2726 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 -3.1712 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0827 -3.3636 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 0.9311 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 1.8465 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 4.0663 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4099 3.1663 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 1.7314 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8425 1.2281 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 2.9711 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9225 2.4713 4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2508 4.7144 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5597 3.7055 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2635 3.6078 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 3.8270 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 2.0219 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 4.6757 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 3.8528 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 2.8026 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 1.3306 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 1.5688 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 0.4889 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 1.5730 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 4.2611 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 3.4818 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4695 3.3932 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 3.9610 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 5.8801 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 5.4341 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 6.0803 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 5.4419 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4069 7.7902 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 1.4629 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1316 0.1718 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6616 -4.4565 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4020 -2.6056 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0212 -0.1129 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3149 -0.2735 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3306 0.1651 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4302 0.9837 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7452 1.1678 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9107 0.5141 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8537 -3.4108 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7635 -4.2191 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2671 -4.2905 -5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -2.0826 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9163 -5.5673 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -6.5003 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 -5.4749 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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23 25 1 0 0 0 0
22 26 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
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34 35 1 0 0 0 0
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36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 2 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
13 86 1 0 0 0 0
14 87 1 1 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
16 90 1 6 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 1 0 0 0
25 99 1 0 0 0 0
26100 1 1 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 1 0 0 0
32106 1 0 0 0 0
32107 1 0 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
37112 1 0 0 0 0
37113 1 0 0 0 0
38114 1 0 0 0 0
38115 1 0 0 0 0
41116 1 0 0 0 0
42117 1 1 0 0 0
43118 1 0 0 0 0
44119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
47123 1 0 0 0 0
48124 1 1 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 6 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
53131 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
59136 1 0 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
60139 1 6 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
64143 1 0 0 0 0
65144 1 6 0 0 0
68145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
74152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011725
> <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])SC([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/C51H78N10O12S/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(73-9)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(22-24-74-10)47(67)59-39/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+/m0/s1
> <INCHI_KEY>
DURAMHGSEBPVJH-HIDJONPESA-N
> <FORMULA>
C51H78N10O12S
> <MOLECULAR_WEIGHT>
1055.3
> <EXACT_MASS>
1054.552139166
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
113.30090922821174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.54
> <JCHEM_LOGP>
-0.7855904303221952
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6988873163514584
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.086817807252191
> <JCHEM_PKA_STRONGEST_BASIC>
10.823864249910946
> <JCHEM_POLAR_SURFACE_AREA>
343.14
> <JCHEM_REFRACTIVITY>
280.3704000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.54e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-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 NP0011725 ([D-Met1]MC-LR)
RDKit 3D
152153 0 0 0 0 0 0 0 0999 V2000
5.3672 -4.7546 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -3.9209 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 -2.5348 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -2.3987 1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 -1.3744 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -0.9328 -0.8540 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2380 -2.0340 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3453 -1.6534 -2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9163 -1.2573 -2.0088 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7630 -2.6839 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.4986 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 -1.4663 0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 0.8051 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7975 1.9781 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8242 3.0949 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 2.6517 1.9486 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1652 2.3002 3.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8140 3.7511 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 2.5662 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 2.5382 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 3.1473 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 2.9453 1.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2776 4.0964 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 5.0630 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 4.1652 3.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 2.8257 1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0860 2.1176 2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 2.0685 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.9114 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 1.5161 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 2.1543 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5055 3.5529 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 4.0349 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 5.4534 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 6.3203 0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 6.5818 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 5.9711 -1.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 7.4671 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 2.0731 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 2.8933 -2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 1.1621 -1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -0.2146 -0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5653 -0.5031 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -1.2513 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6622 -1.4768 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -0.8474 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7015 -2.2456 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8250 -2.5803 1.5631 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8571 -4.1265 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1624 -2.1286 1.0095 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1557 -0.6189 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4334 -0.1231 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4541 0.2403 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 0.7034 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8102 0.8037 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7935 0.4425 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6156 -0.0180 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1286 -2.4184 1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1404 -3.2353 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -1.1971 -1.8063 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2110 -1.2540 -2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -2.5470 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -2.7085 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -3.6631 -1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -3.7071 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3317 -3.4793 -4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -3.3031 -4.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -3.4614 -4.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.9043 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8142 -3.7409 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 -4.0321 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -3.8815 -2.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 -4.4493 -0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -5.5375 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -4.4571 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -5.7798 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -0.6974 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -0.1144 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 -2.8935 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -2.3732 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5260 -2.4536 -3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 -0.7822 -3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4551 -2.2726 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3960 -3.1712 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0827 -3.3636 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4973 0.9311 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 1.8465 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 4.0663 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4099 3.1663 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 1.7314 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8425 1.2281 3.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 2.9711 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9225 2.4713 4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2508 4.7144 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5597 3.7055 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2635 3.6078 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 3.8270 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 2.0219 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 4.6757 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 3.8528 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 2.8026 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 1.3306 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 1.5688 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 0.4889 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 1.5730 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 4.2611 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 3.4818 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4695 3.3932 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 3.9610 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 5.8801 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 5.4341 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 6.0803 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 5.4419 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 7.7927 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 7.7902 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 1.4629 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 -0.2355 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.0621 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6998 -1.7282 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6729 -0.6619 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 0.1718 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 -1.4559 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6961 -2.6759 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7698 -2.2799 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1488 -4.4279 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8728 -4.5143 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6616 -4.4565 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4020 -2.6056 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0212 -0.1129 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3149 -0.2735 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3306 0.1651 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4302 0.9837 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7452 1.1678 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9107 0.5141 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8356 -0.2932 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8537 -3.4108 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7635 -4.2191 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7176 -2.7257 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 -0.8347 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6885 -1.0275 -3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -0.4537 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -2.2701 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -4.5528 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -4.7956 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -4.2905 -5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -2.0826 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -2.5062 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 -3.2490 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -4.6922 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 -5.5673 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -6.5003 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 -5.4749 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 6
7 79 1 0
7 80 1 0
8 81 1 0
8 82 1 0
10 83 1 0
10 84 1 0
10 85 1 0
13 86 1 0
14 87 1 1
15 88 1 0
15 89 1 0
16 90 1 6
17 91 1 0
17 92 1 0
17 93 1 0
18 94 1 0
18 95 1 0
18 96 1 0
21 97 1 0
22 98 1 1
25 99 1 0
26100 1 1
27101 1 0
27102 1 0
27103 1 0
30104 1 0
31105 1 1
32106 1 0
32107 1 0
33108 1 0
33109 1 0
34110 1 0
34111 1 0
37112 1 0
37113 1 0
38114 1 0
38115 1 0
41116 1 0
42117 1 1
43118 1 0
44119 1 0
46120 1 0
46121 1 0
46122 1 0
47123 1 0
48124 1 1
49125 1 0
49126 1 0
49127 1 0
50128 1 6
51129 1 0
51130 1 0
53131 1 0
54132 1 0
55133 1 0
56134 1 0
57135 1 0
59136 1 0
59137 1 0
59138 1 0
60139 1 6
61140 1 0
61141 1 0
61142 1 0
64143 1 0
65144 1 6
68145 1 0
69146 1 0
69147 1 0
70148 1 0
70149 1 0
74150 1 0
74151 1 0
74152 1 0
M END
PDB for NP0011725 ([D-Met1]MC-LR)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.367 -4.755 1.134 0.00 0.00 C+0 HETATM 2 C UNK 0 4.750 -3.921 0.304 0.00 0.00 C+0 HETATM 3 C UNK 0 4.602 -2.535 0.732 0.00 0.00 C+0 HETATM 4 O UNK 0 4.314 -2.399 1.981 0.00 0.00 O+0 HETATM 5 N UNK 0 4.728 -1.374 -0.016 0.00 0.00 N+0 HETATM 6 C UNK 0 5.826 -0.933 -0.854 0.00 0.00 C+0 HETATM 7 C UNK 0 6.238 -2.034 -1.803 0.00 0.00 C+0 HETATM 8 C UNK 0 7.345 -1.653 -2.724 0.00 0.00 C+0 HETATM 9 S UNK 0 8.916 -1.257 -2.009 0.00 0.00 S+0 HETATM 10 C UNK 0 9.763 -2.684 -1.279 0.00 0.00 C+0 HETATM 11 C UNK 0 6.965 -0.499 -0.011 0.00 0.00 C+0 HETATM 12 O UNK 0 7.530 -1.466 0.621 0.00 0.00 O+0 HETATM 13 N UNK 0 7.463 0.805 0.157 0.00 0.00 N+0 HETATM 14 C UNK 0 6.798 1.978 0.623 0.00 0.00 C+0 HETATM 15 C UNK 0 7.824 3.095 0.908 0.00 0.00 C+0 HETATM 16 C UNK 0 8.795 2.652 1.949 0.00 0.00 C+0 HETATM 17 C UNK 0 8.165 2.300 3.266 0.00 0.00 C+0 HETATM 18 C UNK 0 9.814 3.751 2.172 0.00 0.00 C+0 HETATM 19 C UNK 0 5.813 2.566 -0.305 0.00 0.00 C+0 HETATM 20 O UNK 0 6.062 2.538 -1.536 0.00 0.00 O+0 HETATM 21 N UNK 0 4.623 3.147 0.162 0.00 0.00 N+0 HETATM 22 C UNK 0 3.986 2.945 1.428 0.00 0.00 C+0 HETATM 23 C UNK 0 4.278 4.096 2.364 0.00 0.00 C+0 HETATM 24 O UNK 0 4.996 5.063 1.959 0.00 0.00 O+0 HETATM 25 O UNK 0 3.809 4.165 3.645 0.00 0.00 O+0 HETATM 26 C UNK 0 2.475 2.826 1.362 0.00 0.00 C+0 HETATM 27 C UNK 0 2.086 2.118 2.672 0.00 0.00 C+0 HETATM 28 C UNK 0 1.996 2.068 0.185 0.00 0.00 C+0 HETATM 29 O UNK 0 2.859 1.911 -0.755 0.00 0.00 O+0 HETATM 30 N UNK 0 0.732 1.516 -0.013 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.558 2.154 0.134 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.505 3.553 0.670 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.968 4.035 0.729 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.928 5.453 1.278 0.00 0.00 C+0 HETATM 35 N UNK 0 -1.151 6.320 0.442 0.00 0.00 N+0 HETATM 36 C UNK 0 -1.318 6.582 -0.783 0.00 0.00 C+0 HETATM 37 N UNK 0 -2.404 5.971 -1.494 0.00 0.00 N+0 HETATM 38 N UNK 0 -0.475 7.467 -1.515 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.414 2.073 -1.063 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.160 2.893 -2.012 0.00 0.00 O+0 HETATM 41 N UNK 0 -2.485 1.162 -1.232 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.472 -0.215 -0.726 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.565 -0.503 0.200 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.608 -1.251 -0.043 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.662 -1.477 0.971 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.606 -0.847 2.301 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.702 -2.246 0.696 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.825 -2.580 1.563 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.857 -4.127 1.606 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.162 -2.129 1.010 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.156 -0.619 0.833 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.433 -0.123 0.299 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.454 0.240 1.155 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.641 0.703 0.654 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.810 0.804 -0.699 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.793 0.443 -1.589 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.616 -0.018 -1.046 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.129 -2.418 1.971 0.00 0.00 O+0 HETATM 59 C UNK 0 -11.140 -3.235 1.470 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.189 -1.197 -1.806 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.211 -1.254 -2.884 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.984 -2.547 -1.232 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.353 -2.708 -0.002 0.00 0.00 O+0 HETATM 64 N UNK 0 -1.437 -3.663 -1.879 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.163 -3.707 -2.560 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.332 -3.479 -4.016 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.408 -3.303 -4.603 0.00 0.00 O+0 HETATM 68 O UNK 0 0.826 -3.461 -4.803 0.00 0.00 O+0 HETATM 69 C UNK 0 0.923 -2.904 -1.923 0.00 0.00 C+0 HETATM 70 C UNK 0 1.814 -3.741 -1.023 0.00 0.00 C+0 HETATM 71 C UNK 0 3.133 -4.032 -1.639 0.00 0.00 C+0 HETATM 72 O UNK 0 3.186 -3.882 -2.911 0.00 0.00 O+0 HETATM 73 N UNK 0 4.282 -4.449 -0.924 0.00 0.00 N+0 HETATM 74 C UNK 0 5.071 -5.537 -1.526 0.00 0.00 C+0 HETATM 75 H UNK 0 5.760 -4.457 2.101 0.00 0.00 H+0 HETATM 76 H UNK 0 5.494 -5.780 0.849 0.00 0.00 H+0 HETATM 77 H UNK 0 3.899 -0.697 0.032 0.00 0.00 H+0 HETATM 78 H UNK 0 5.442 -0.114 -1.499 0.00 0.00 H+0 HETATM 79 H UNK 0 6.523 -2.894 -1.142 0.00 0.00 H+0 HETATM 80 H UNK 0 5.401 -2.373 -2.426 0.00 0.00 H+0 HETATM 81 H UNK 0 7.526 -2.454 -3.507 0.00 0.00 H+0 HETATM 82 H UNK 0 7.007 -0.782 -3.356 0.00 0.00 H+0 HETATM 83 H UNK 0 10.455 -2.273 -0.500 0.00 0.00 H+0 HETATM 84 H UNK 0 10.396 -3.171 -2.036 0.00 0.00 H+0 HETATM 85 H UNK 0 9.083 -3.364 -0.740 0.00 0.00 H+0 HETATM 86 H UNK 0 8.497 0.931 -0.094 0.00 0.00 H+0 HETATM 87 H UNK 0 6.293 1.847 1.606 0.00 0.00 H+0 HETATM 88 H UNK 0 7.372 4.066 1.054 0.00 0.00 H+0 HETATM 89 H UNK 0 8.410 3.166 -0.056 0.00 0.00 H+0 HETATM 90 H UNK 0 9.306 1.731 1.583 0.00 0.00 H+0 HETATM 91 H UNK 0 7.843 1.228 3.322 0.00 0.00 H+0 HETATM 92 H UNK 0 7.301 2.971 3.435 0.00 0.00 H+0 HETATM 93 H UNK 0 8.922 2.471 4.077 0.00 0.00 H+0 HETATM 94 H UNK 0 9.251 4.714 2.167 0.00 0.00 H+0 HETATM 95 H UNK 0 10.560 3.705 1.350 0.00 0.00 H+0 HETATM 96 H UNK 0 10.264 3.608 3.166 0.00 0.00 H+0 HETATM 97 H UNK 0 4.122 3.827 -0.491 0.00 0.00 H+0 HETATM 98 H UNK 0 4.342 2.022 1.892 0.00 0.00 H+0 HETATM 99 H UNK 0 2.992 4.676 3.942 0.00 0.00 H+0 HETATM 100 H UNK 0 2.089 3.853 1.405 0.00 0.00 H+0 HETATM 101 H UNK 0 1.603 2.803 3.377 0.00 0.00 H+0 HETATM 102 H UNK 0 1.310 1.331 2.445 0.00 0.00 H+0 HETATM 103 H UNK 0 2.935 1.569 3.113 0.00 0.00 H+0 HETATM 104 H UNK 0 0.723 0.489 -0.315 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.124 1.573 0.934 0.00 0.00 H+0 HETATM 106 H UNK 0 0.095 4.261 0.108 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.235 3.482 1.766 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.470 3.393 1.488 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.468 3.961 -0.235 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.962 5.880 1.343 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.549 5.434 2.330 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.370 6.080 -1.123 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.181 5.442 -2.354 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.729 7.793 -2.467 0.00 0.00 H+0 HETATM 115 H UNK 0 0.407 7.790 -1.086 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.362 1.463 -1.755 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.533 -0.236 -0.075 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.534 -0.062 1.226 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.700 -1.728 -1.020 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.673 -0.662 2.649 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.132 0.172 2.293 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.060 -1.456 3.055 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.696 -2.676 -0.321 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.770 -2.280 2.604 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.149 -4.428 0.574 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.873 -4.514 1.889 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.662 -4.457 2.274 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.402 -2.606 0.052 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.021 -0.113 1.833 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.315 -0.274 0.219 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.331 0.165 2.241 0.00 0.00 H+0 HETATM 132 H UNK 0 -13.430 0.984 1.361 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.745 1.168 -1.108 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.911 0.514 -2.643 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.836 -0.293 -1.756 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.854 -3.411 2.300 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.764 -4.219 1.124 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.718 -2.726 0.659 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.231 -0.835 -2.293 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.688 -1.028 -3.866 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.983 -0.454 -2.831 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.622 -2.270 -3.048 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.037 -4.553 -1.845 0.00 0.00 H+0 HETATM 144 H UNK 0 0.196 -4.796 -2.496 0.00 0.00 H+0 HETATM 145 H UNK 0 1.267 -4.290 -5.139 0.00 0.00 H+0 HETATM 146 H UNK 0 0.487 -2.083 -1.313 0.00 0.00 H+0 HETATM 147 H UNK 0 1.582 -2.506 -2.735 0.00 0.00 H+0 HETATM 148 H UNK 0 1.890 -3.249 -0.056 0.00 0.00 H+0 HETATM 149 H UNK 0 1.235 -4.692 -0.838 0.00 0.00 H+0 HETATM 150 H UNK 0 4.916 -5.567 -2.623 0.00 0.00 H+0 HETATM 151 H UNK 0 4.709 -6.500 -1.100 0.00 0.00 H+0 HETATM 152 H UNK 0 6.135 -5.475 -1.315 0.00 0.00 H+0 CONECT 1 2 75 76 CONECT 2 1 3 73 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 77 CONECT 6 5 7 11 78 CONECT 7 6 8 79 80 CONECT 8 7 9 81 82 CONECT 9 8 10 CONECT 10 9 83 84 85 CONECT 11 6 12 13 CONECT 12 11 CONECT 13 11 14 86 CONECT 14 13 15 19 87 CONECT 15 14 16 88 89 CONECT 16 15 17 18 90 CONECT 17 16 91 92 93 CONECT 18 16 94 95 96 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 97 CONECT 22 21 23 26 98 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 99 CONECT 26 22 27 28 100 CONECT 27 26 101 102 103 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 104 CONECT 31 30 32 39 105 CONECT 32 31 33 106 107 CONECT 33 32 34 108 109 CONECT 34 33 35 110 111 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 112 113 CONECT 38 36 114 115 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 116 CONECT 42 41 43 60 117 CONECT 43 42 44 118 CONECT 44 43 45 119 CONECT 45 44 46 47 CONECT 46 45 120 121 122 CONECT 47 45 48 123 CONECT 48 47 49 50 124 CONECT 49 48 125 126 127 CONECT 50 48 51 58 128 CONECT 51 50 52 129 130 CONECT 52 51 53 57 CONECT 53 52 54 131 CONECT 54 53 55 132 CONECT 55 54 56 133 CONECT 56 55 57 134 CONECT 57 56 52 135 CONECT 58 50 59 CONECT 59 58 136 137 138 CONECT 60 42 61 62 139 CONECT 61 60 140 141 142 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 143 CONECT 65 64 66 69 144 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 145 CONECT 69 65 70 146 147 CONECT 70 69 71 148 149 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 2 CONECT 74 73 150 151 152 CONECT 75 1 CONECT 76 1 CONECT 77 5 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 8 CONECT 82 8 CONECT 83 10 CONECT 84 10 CONECT 85 10 CONECT 86 13 CONECT 87 14 CONECT 88 15 CONECT 89 15 CONECT 90 16 CONECT 91 17 CONECT 92 17 CONECT 93 17 CONECT 94 18 CONECT 95 18 CONECT 96 18 CONECT 97 21 CONECT 98 22 CONECT 99 25 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 27 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 37 CONECT 113 37 CONECT 114 38 CONECT 115 38 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 46 CONECT 121 46 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 49 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 56 CONECT 135 57 CONECT 136 59 CONECT 137 59 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 61 CONECT 142 61 CONECT 143 64 CONECT 144 65 CONECT 145 68 CONECT 146 69 CONECT 147 69 CONECT 148 70 CONECT 149 70 CONECT 150 74 CONECT 151 74 CONECT 152 74 MASTER 0 0 0 0 0 0 0 0 152 0 306 0 END SMILES for NP0011725 ([D-Met1]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])SC([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 NP0011725 ([D-Met1]MC-LR)InChI=1S/C51H78N10O12S/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(73-9)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(22-24-74-10)47(67)59-39/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+/m0/s1 3D Structure for NP0011725 ([D-Met1]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H78N10O12S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1055.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1054.55214 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-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](CCSC)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/C51H78N10O12S/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(73-9)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(22-24-74-10)47(67)59-39/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+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DURAMHGSEBPVJH-HIDJONPESA-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 | NPA028743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
