Showing NP-Card for [L-Ser7]MC-LR (NP0005121)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:27:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005121 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [L-Ser7]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [L-Ser7]MC-LR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [L-Ser7]MC-LR is found in Anabaena. Based on a literature review very few articles have been published on [L-Ser7]MC-LR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005121 ([L-Ser7]MC-LR)
Mrv1652307012118003D
145146 0 0 0 0 999 V2000
-7.6196 0.6120 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0076 0.0984 -2.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9343 0.0970 -1.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1032 -1.2957 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0179 -1.5383 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5619 -1.7092 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3964 -1.9464 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7457 -2.0217 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2103 -1.8506 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3829 -1.6115 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3203 1.0950 -0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1560 1.3034 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 0.6446 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 1.2459 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 2.4836 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 0.6314 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 1.1604 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.5144 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0939 1.3424 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 2.6821 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 2.9410 2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 3.8840 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8554 4.4547 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0050 4.8092 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6733 5.8612 1.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8644 6.1387 2.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 7.1838 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9350 8.1216 2.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 7.3651 3.6746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 3.9358 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 3.1017 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 3.5870 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 1.7516 -1.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9524 1.6072 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 1.4475 -1.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4725 2.0409 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 1.3732 -4.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 3.4189 -3.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 0.0355 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 -0.6041 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 -1.6691 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -0.1464 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4997 0.1596 0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0467 1.2135 -0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8553 1.0999 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 2.6172 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 -1.0584 1.4106 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -2.1924 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 -2.1752 3.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6253 -3.4671 1.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0398 -3.5418 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 -4.5892 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -5.5095 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -6.6673 2.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 -5.1653 1.7109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3081 -4.8695 3.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4882 -5.9774 3.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -6.3545 1.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -6.6062 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -7.3831 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -6.1073 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3825 -4.7437 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3608 -3.9768 -1.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1487 -3.4293 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -2.2146 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 -4.2780 -3.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 -3.1027 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -1.7373 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -1.4414 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -0.5621 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5697 -0.8328 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9662 1.6739 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 0.7454 -4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3641 -0.0222 -4.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8781 0.4993 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0962 -1.7701 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4457 -1.9504 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4805 -1.6618 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9543 -2.0712 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4230 -2.2102 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2913 -1.9083 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7948 -1.4804 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2808 2.0536 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3144 2.4160 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 0.9084 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1683 0.9069 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9283 -0.2946 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 2.2732 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 2.8651 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 3.2319 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -0.3033 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 2.0702 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 -0.1445 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 0.7280 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 4.7742 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 5.4153 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 3.7680 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 5.1793 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 3.9157 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 6.7810 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 5.5071 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 8.6952 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 8.2135 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 6.6620 4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 8.2543 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 4.8457 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 0.9299 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 2.3007 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 1.8568 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 0.5462 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 1.9816 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 4.0251 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -0.6420 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5082 0.8524 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8027 0.4309 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0649 -0.7994 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1972 1.2574 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8312 2.1326 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9295 0.6338 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 0.5511 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 2.6434 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3342 2.9282 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7673 3.3447 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -0.7834 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9440 -3.7086 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1183 -3.1694 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6506 -2.8274 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 -4.5261 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3504 -4.6416 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -4.2786 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -4.6590 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -4.0162 3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -5.8163 4.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -7.2149 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 -6.8118 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 -6.1898 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -4.8020 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 -4.0858 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 -4.7619 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -4.4861 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 -3.6799 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -0.1469 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -0.7293 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -0.0765 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -1.8109 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 3 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 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 1 0 0 0 0
44 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
10 5 1 0 0 0 0
70 18 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
3 75 1 6 0 0 0
4 76 1 0 0 0 0
4 77 1 0 0 0 0
6 78 1 0 0 0 0
7 79 1 0 0 0 0
8 80 1 0 0 0 0
9 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 6 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
13 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
16 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 1 0 0 0
19 94 1 0 0 0 0
22 95 1 1 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
24 98 1 0 0 0 0
24 99 1 0 0 0 0
25100 1 0 0 0 0
25101 1 0 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
30106 1 0 0 0 0
33107 1 1 0 0 0
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34109 1 0 0 0 0
34110 1 0 0 0 0
35111 1 1 0 0 0
38112 1 0 0 0 0
39113 1 0 0 0 0
42114 1 1 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 6 0 0 0
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45119 1 0 0 0 0
45120 1 0 0 0 0
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46122 1 0 0 0 0
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50125 1 6 0 0 0
51126 1 0 0 0 0
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58134 1 0 0 0 0
61135 1 0 0 0 0
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62137 1 0 0 0 0
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66140 1 0 0 0 0
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71144 1 0 0 0 0
71145 1 0 0 0 0
M END
3D MOL for NP0005121 ([L-Ser7]MC-LR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-7.6196 0.6120 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0076 0.0984 -2.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9343 0.0970 -1.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1032 -1.2957 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0179 -1.5383 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5619 -1.7092 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3964 -1.9464 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7457 -2.0217 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2103 -1.8506 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3829 -1.6115 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3203 1.0950 -0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1560 1.3034 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 0.6446 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 1.2459 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 2.4836 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 0.6314 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 1.1604 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.5144 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0939 1.3424 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 2.6821 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 2.9410 2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 3.8840 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8554 4.4547 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 4.8092 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 5.8612 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8644 6.1387 2.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 7.1838 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9350 8.1216 2.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 7.3651 3.6746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 3.9358 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 3.1017 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 3.5870 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 1.7516 -1.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9524 1.6072 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 1.4475 -1.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4725 2.0409 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 1.3732 -4.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 3.4189 -3.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 0.0355 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 -0.6041 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 -1.6691 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -0.1464 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4997 0.1596 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0467 1.2135 -0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8553 1.0999 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 2.6172 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 -1.0584 1.4106 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -2.1924 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 -2.1752 3.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6253 -3.4671 1.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0398 -3.5418 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 -4.5892 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -5.5095 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -6.6673 2.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 -5.1653 1.7109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3081 -4.8695 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 -5.9774 3.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -6.3545 1.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -6.6062 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -7.3831 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -6.1073 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -4.7437 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 -3.9768 -1.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1487 -3.4293 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -2.2146 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 -4.2780 -3.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 -3.1027 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -1.7373 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -1.4414 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -0.5621 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5697 -0.8328 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9662 1.6739 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 0.7454 -4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4805 -1.6618 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4230 -2.2102 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2913 -1.9083 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3144 2.4160 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 0.9084 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1683 0.9069 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9283 -0.2946 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 2.2732 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 2.8651 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 3.2319 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -0.3033 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 2.0702 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 -0.1445 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 0.7280 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 4.7742 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 5.4153 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 3.7680 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 5.1793 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 3.9157 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 6.7810 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 5.5071 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 8.6952 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 8.2135 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 6.6620 4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 8.2543 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 4.8457 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 0.9299 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 2.3007 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 1.8568 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 0.5462 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 1.9816 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 4.0251 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -0.6420 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5082 0.8524 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8027 0.4309 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0649 -0.7994 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1972 1.2574 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8312 2.1326 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9295 0.6338 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 0.5511 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 2.6434 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3342 2.9282 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7673 3.3447 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -0.7834 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9440 -3.7086 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1183 -3.1694 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6506 -2.8274 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 -4.5261 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3504 -4.6416 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -4.2786 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -4.6590 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -4.0162 3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -5.8163 4.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -7.2149 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 -6.8118 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 -6.1898 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3158 -0.1469 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -0.7293 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -0.0765 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -1.8109 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
42 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
10 5 1 0
70 18 1 0
1 72 1 0
1 73 1 0
1 74 1 0
3 75 1 6
4 76 1 0
4 77 1 0
6 78 1 0
7 79 1 0
8 80 1 0
9 81 1 0
10 82 1 0
11 83 1 6
12 84 1 0
12 85 1 0
12 86 1 0
13 87 1 0
15 88 1 0
15 89 1 0
15 90 1 0
16 91 1 0
17 92 1 0
18 93 1 1
19 94 1 0
22 95 1 1
23 96 1 0
23 97 1 0
24 98 1 0
24 99 1 0
25100 1 0
25101 1 0
28102 1 0
28103 1 0
29104 1 0
29105 1 0
30106 1 0
33107 1 1
34108 1 0
34109 1 0
34110 1 0
35111 1 1
38112 1 0
39113 1 0
42114 1 1
43115 1 0
43116 1 0
44117 1 6
45118 1 0
45119 1 0
45120 1 0
46121 1 0
46122 1 0
46123 1 0
47124 1 0
50125 1 6
51126 1 0
51127 1 0
51128 1 0
52129 1 0
55130 1 6
56131 1 0
56132 1 0
57133 1 0
58134 1 0
61135 1 0
61136 1 0
62137 1 0
62138 1 0
63139 1 6
66140 1 0
67141 1 0
70142 1 6
71143 1 0
71144 1 0
71145 1 0
M END
3D SDF for NP0005121 ([L-Ser7]MC-LR)
Mrv1652307012118003D
145146 0 0 0 0 999 V2000
-7.6196 0.6120 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0076 0.0984 -2.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9343 0.0970 -1.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1032 -1.2957 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0179 -1.5383 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5619 -1.7092 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3964 -1.9464 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7457 -2.0217 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2103 -1.8506 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3829 -1.6115 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3203 1.0950 -0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1560 1.3034 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 0.6446 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 1.2459 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 2.4836 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 0.6314 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 1.1604 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.5144 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0939 1.3424 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 2.6821 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 2.9410 2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 3.8840 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8554 4.4547 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0050 4.8092 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6733 5.8612 1.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8644 6.1387 2.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 7.1838 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9350 8.1216 2.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 7.3651 3.6746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 3.9358 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 3.1017 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 3.5870 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 1.7516 -1.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9524 1.6072 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 1.4475 -1.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4725 2.0409 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 1.3732 -4.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 3.4189 -3.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 0.0355 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 -0.6041 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 -1.6691 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -0.1464 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4997 0.1596 0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0467 1.2135 -0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8553 1.0999 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 2.6172 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 -1.0584 1.4106 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -2.1924 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 -2.1752 3.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6253 -3.4671 1.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0398 -3.5418 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 -4.5892 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -5.5095 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -6.6673 2.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 -5.1653 1.7109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3081 -4.8695 3.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4882 -5.9774 3.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -6.3545 1.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -6.6062 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -7.3831 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -6.1073 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3825 -4.7437 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3608 -3.9768 -1.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1487 -3.4293 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -2.2146 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 -4.2780 -3.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 -3.1027 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -1.7373 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -1.4414 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -0.5621 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5697 -0.8328 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9662 1.6739 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 0.7454 -4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3641 -0.0222 -4.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8781 0.4993 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9543 -2.0712 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2913 -1.9083 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7948 -1.4804 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3144 2.4160 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 0.9084 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1683 0.9069 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9283 -0.2946 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 2.2732 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 2.8651 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 3.2319 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -0.3033 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 2.0702 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 -0.1445 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 0.7280 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 4.7742 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 5.4153 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 3.7680 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 5.1793 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 3.9157 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 6.7810 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 5.5071 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 8.6952 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 8.2135 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 6.6620 4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 8.2543 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 4.8457 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 0.9299 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 2.3007 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 1.8568 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 0.5462 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 1.9816 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 4.0251 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -0.6420 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5082 0.8524 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0649 -0.7994 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1972 1.2574 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6338 2.6434 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3342 2.9282 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3504 -4.6416 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -4.2786 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -4.6590 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -4.0162 3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6057 -7.2149 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
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42114 1 1 0 0 0
43115 1 0 0 0 0
43116 1 0 0 0 0
44117 1 6 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
50125 1 6 0 0 0
51126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 0 0 0 0
55130 1 6 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 0 0 0 0
58134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
63139 1 6 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
70142 1 6 0 0 0
71143 1 0 0 0 0
71144 1 0 0 0 0
71145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005121
> <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@@]([H])(N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H74N10O13/c1-25(2)21-35-44(65)58-39(47(69)70)29(6)41(62)55-33(15-12-20-51-48(49)50)43(64)54-32(17-16-26(3)22-27(4)37(71-8)23-31-13-10-9-11-14-31)28(5)40(61)56-34(46(67)68)18-19-38(60)53-36(24-59)45(66)52-30(7)42(63)57-35/h9-11,13-14,16-17,22,25,27-30,32-37,39,59H,12,15,18-21,23-24H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,29-,30+,32-,33-,34+,35-,36-,37-,39+/m0/s1
> <INCHI_KEY>
PWCXBLSMFHTSOU-GUMWKJIBSA-N
> <FORMULA>
C48H74N10O13
> <MOLECULAR_WEIGHT>
999.177
> <EXACT_MASS>
998.543682483
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
106.57798151302661
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.48
> <JCHEM_LOGP>
-2.6540847870749142
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.7039882584912696
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.059772727129232
> <JCHEM_PKA_STRONGEST_BASIC>
10.788214514410976
> <JCHEM_POLAR_SURFACE_AREA>
372.1599999999999
> <JCHEM_REFRACTIVITY>
259.5097000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005121 ([L-Ser7]MC-LR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-7.6196 0.6120 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0076 0.0984 -2.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1032 -1.2957 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0179 -1.5383 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5619 -1.7092 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3964 -1.9464 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3203 1.0950 -0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8569 1.2459 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 2.4836 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 0.6314 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 1.1604 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.5144 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0939 1.3424 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 2.6821 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 2.9410 2.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 3.8840 0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0022 7.1838 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9350 8.1216 2.9882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 7.3651 3.6746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 3.9358 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 3.1017 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 3.5870 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 1.7516 -1.3244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9524 1.6072 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 1.4475 -1.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4725 2.0409 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 1.3732 -4.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 3.4189 -3.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 0.0355 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 -0.6041 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 -1.6691 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0663 -0.1464 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4997 0.1596 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0467 1.2135 -0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8553 1.0999 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 2.6172 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6900 -1.0584 1.4106 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -2.1924 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 -2.1752 3.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6253 -3.4671 1.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0398 -3.5418 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5476 -4.5892 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 -5.5095 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -6.6673 2.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 -5.1653 1.7109 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3081 -4.8695 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 -5.9774 3.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -6.3545 1.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -6.6062 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 -7.3831 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 -6.1073 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -4.7437 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 -3.9768 -1.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1487 -3.4293 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -2.2146 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2481 -1.7373 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -1.4414 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -0.5621 -0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5697 -0.8328 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9662 1.6739 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 0.7454 -4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2913 -1.9083 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3144 2.4160 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 0.9084 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1683 0.9069 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9283 -0.2946 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 2.2732 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 2.8651 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6020 -0.3033 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 2.0702 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 -0.1445 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 0.7280 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 4.7742 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 5.4153 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8183 5.1793 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 3.9157 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 6.7810 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 5.5071 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 8.6952 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 8.2135 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 6.6620 4.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 8.2543 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 4.8457 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3820 0.9299 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 2.3007 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 1.8568 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 0.5462 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 1.9816 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 4.0251 -3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -0.6420 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5082 0.8524 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8027 0.4309 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0649 -0.7994 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1972 1.2574 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8312 2.1326 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9295 0.6338 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6994 0.5511 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 2.6434 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3342 2.9282 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7673 3.3447 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -0.7834 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9440 -3.7086 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1183 -3.1694 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6506 -2.8274 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 -4.5261 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3504 -4.6416 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -4.2786 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -4.6590 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -4.0162 3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -5.8163 4.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -7.2149 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 -6.8118 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 -6.1898 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2686 -4.0858 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7524 -4.4861 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3158 -0.1469 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -0.7293 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -0.0765 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -1.8109 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
42 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
10 5 1 0
70 18 1 0
1 72 1 0
1 73 1 0
1 74 1 0
3 75 1 6
4 76 1 0
4 77 1 0
6 78 1 0
7 79 1 0
8 80 1 0
9 81 1 0
10 82 1 0
11 83 1 6
12 84 1 0
12 85 1 0
12 86 1 0
13 87 1 0
15 88 1 0
15 89 1 0
15 90 1 0
16 91 1 0
17 92 1 0
18 93 1 1
19 94 1 0
22 95 1 1
23 96 1 0
23 97 1 0
24 98 1 0
24 99 1 0
25100 1 0
25101 1 0
28102 1 0
28103 1 0
29104 1 0
29105 1 0
30106 1 0
33107 1 1
34108 1 0
34109 1 0
34110 1 0
35111 1 1
38112 1 0
39113 1 0
42114 1 1
43115 1 0
43116 1 0
44117 1 6
45118 1 0
45119 1 0
45120 1 0
46121 1 0
46122 1 0
46123 1 0
47124 1 0
50125 1 6
51126 1 0
51127 1 0
51128 1 0
52129 1 0
55130 1 6
56131 1 0
56132 1 0
57133 1 0
58134 1 0
61135 1 0
61136 1 0
62137 1 0
62138 1 0
63139 1 6
66140 1 0
67141 1 0
70142 1 6
71143 1 0
71144 1 0
71145 1 0
M END
PDB for NP0005121 ([L-Ser7]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 -7.620 0.612 -3.587 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.008 0.098 -2.458 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.934 0.097 -1.352 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.103 -1.296 -0.894 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.018 -1.538 0.212 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.562 -1.709 1.493 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.396 -1.946 2.550 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.746 -2.022 2.347 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.210 -1.851 1.057 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.383 -1.611 -0.012 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.320 1.095 -0.415 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.156 1.303 0.808 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.972 0.645 -0.049 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.857 1.246 -0.349 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.767 2.484 -1.111 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.614 0.631 0.101 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.394 1.160 -0.159 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.169 0.514 0.308 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.094 1.342 0.769 0.00 0.00 N+0 HETATM 20 C UNK 0 0.090 2.682 1.052 0.00 0.00 C+0 HETATM 21 O UNK 0 0.025 2.941 2.363 0.00 0.00 O+0 HETATM 22 C UNK 0 0.344 3.884 0.282 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.855 4.455 -0.476 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.005 4.809 0.393 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.673 5.861 1.419 0.00 0.00 C+0 HETATM 26 N UNK 0 -2.864 6.139 2.208 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.002 7.184 2.942 0.00 0.00 C+0 HETATM 28 N UNK 0 -1.935 8.122 2.988 0.00 0.00 N+0 HETATM 29 N UNK 0 -4.193 7.365 3.675 0.00 0.00 N+0 HETATM 30 N UNK 0 1.491 3.936 -0.580 0.00 0.00 N+0 HETATM 31 C UNK 0 2.577 3.102 -0.764 0.00 0.00 C+0 HETATM 32 O UNK 0 3.732 3.587 -0.370 0.00 0.00 O+0 HETATM 33 C UNK 0 2.712 1.752 -1.324 0.00 0.00 C+0 HETATM 34 C UNK 0 1.952 1.607 -2.642 0.00 0.00 C+0 HETATM 35 C UNK 0 4.171 1.448 -1.688 0.00 0.00 C+0 HETATM 36 C UNK 0 4.473 2.041 -3.014 0.00 0.00 C+0 HETATM 37 O UNK 0 4.863 1.373 -4.012 0.00 0.00 O+0 HETATM 38 O UNK 0 4.330 3.419 -3.209 0.00 0.00 O+0 HETATM 39 N UNK 0 4.382 0.036 -1.610 0.00 0.00 N+0 HETATM 40 C UNK 0 5.465 -0.604 -0.924 0.00 0.00 C+0 HETATM 41 O UNK 0 5.947 -1.669 -1.462 0.00 0.00 O+0 HETATM 42 C UNK 0 6.066 -0.146 0.337 0.00 0.00 C+0 HETATM 43 C UNK 0 7.500 0.160 0.283 0.00 0.00 C+0 HETATM 44 C UNK 0 8.047 1.214 -0.571 0.00 0.00 C+0 HETATM 45 C UNK 0 7.855 1.100 -2.047 0.00 0.00 C+0 HETATM 46 C UNK 0 7.625 2.617 -0.171 0.00 0.00 C+0 HETATM 47 N UNK 0 5.690 -1.058 1.411 0.00 0.00 N+0 HETATM 48 C UNK 0 6.316 -2.192 1.886 0.00 0.00 C+0 HETATM 49 O UNK 0 6.705 -2.175 3.123 0.00 0.00 O+0 HETATM 50 C UNK 0 6.625 -3.467 1.196 0.00 0.00 C+0 HETATM 51 C UNK 0 8.040 -3.542 0.664 0.00 0.00 C+0 HETATM 52 N UNK 0 6.548 -4.589 2.159 0.00 0.00 N+0 HETATM 53 C UNK 0 5.480 -5.510 2.187 0.00 0.00 C+0 HETATM 54 O UNK 0 5.658 -6.667 2.619 0.00 0.00 O+0 HETATM 55 C UNK 0 4.084 -5.165 1.711 0.00 0.00 C+0 HETATM 56 C UNK 0 3.308 -4.870 3.005 0.00 0.00 C+0 HETATM 57 O UNK 0 3.488 -5.977 3.835 0.00 0.00 O+0 HETATM 58 N UNK 0 3.533 -6.354 1.145 0.00 0.00 N+0 HETATM 59 C UNK 0 2.949 -6.606 -0.093 0.00 0.00 C+0 HETATM 60 O UNK 0 3.577 -7.383 -0.928 0.00 0.00 O+0 HETATM 61 C UNK 0 1.663 -6.107 -0.629 0.00 0.00 C+0 HETATM 62 C UNK 0 1.383 -4.744 -0.136 0.00 0.00 C+0 HETATM 63 C UNK 0 0.361 -3.977 -1.040 0.00 0.00 C+0 HETATM 64 C UNK 0 1.149 -3.429 -2.118 0.00 0.00 C+0 HETATM 65 O UNK 0 1.316 -2.215 -2.310 0.00 0.00 O+0 HETATM 66 O UNK 0 1.785 -4.278 -3.033 0.00 0.00 O+0 HETATM 67 N UNK 0 -0.334 -3.103 -0.149 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.248 -1.737 0.122 0.00 0.00 C+0 HETATM 69 O UNK 0 0.261 -1.441 1.273 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.640 -0.562 -0.672 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.570 -0.833 -1.797 0.00 0.00 C+0 HETATM 72 H UNK 0 -7.966 1.674 -3.403 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.788 0.745 -4.333 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.364 -0.022 -4.058 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.878 0.499 -1.735 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.096 -1.770 -0.630 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.446 -1.950 -1.740 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.481 -1.662 1.726 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.954 -2.071 3.552 0.00 0.00 H+0 HETATM 80 H UNK 0 -11.423 -2.210 3.174 0.00 0.00 H+0 HETATM 81 H UNK 0 -12.291 -1.908 0.896 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.795 -1.480 -1.025 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.281 2.054 -1.030 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.314 2.416 0.995 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.622 0.908 1.680 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.168 0.907 0.741 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.928 -0.295 0.534 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.039 2.273 -1.959 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.651 2.865 -1.597 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.235 3.232 -0.485 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.602 -0.303 0.681 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.468 2.070 -0.727 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.533 -0.145 1.181 0.00 0.00 H+0 HETATM 94 H UNK 0 0.806 0.728 0.976 0.00 0.00 H+0 HETATM 95 H UNK 0 0.556 4.774 1.006 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.518 5.415 -0.972 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.118 3.768 -1.276 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.818 5.179 -0.263 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.358 3.916 0.987 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.356 6.781 0.901 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.887 5.507 2.115 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.701 8.695 2.143 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.408 8.213 3.886 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.601 6.662 4.339 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.723 8.254 3.562 0.00 0.00 H+0 HETATM 106 H UNK 0 1.510 4.846 -1.200 0.00 0.00 H+0 HETATM 107 H UNK 0 2.382 0.930 -0.693 0.00 0.00 H+0 HETATM 108 H UNK 0 2.314 2.301 -3.426 0.00 0.00 H+0 HETATM 109 H UNK 0 0.871 1.857 -2.482 0.00 0.00 H+0 HETATM 110 H UNK 0 1.963 0.546 -2.981 0.00 0.00 H+0 HETATM 111 H UNK 0 4.764 1.982 -0.945 0.00 0.00 H+0 HETATM 112 H UNK 0 5.054 4.025 -3.543 0.00 0.00 H+0 HETATM 113 H UNK 0 3.711 -0.642 -2.085 0.00 0.00 H+0 HETATM 114 H UNK 0 5.508 0.852 0.539 0.00 0.00 H+0 HETATM 115 H UNK 0 7.803 0.431 1.357 0.00 0.00 H+0 HETATM 116 H UNK 0 8.065 -0.799 0.023 0.00 0.00 H+0 HETATM 117 H UNK 0 9.197 1.257 -0.454 0.00 0.00 H+0 HETATM 118 H UNK 0 7.831 2.133 -2.522 0.00 0.00 H+0 HETATM 119 H UNK 0 6.930 0.634 -2.358 0.00 0.00 H+0 HETATM 120 H UNK 0 8.699 0.551 -2.541 0.00 0.00 H+0 HETATM 121 H UNK 0 6.634 2.643 0.323 0.00 0.00 H+0 HETATM 122 H UNK 0 8.334 2.928 0.654 0.00 0.00 H+0 HETATM 123 H UNK 0 7.767 3.345 -0.968 0.00 0.00 H+0 HETATM 124 H UNK 0 4.768 -0.783 1.910 0.00 0.00 H+0 HETATM 125 H UNK 0 5.944 -3.709 0.360 0.00 0.00 H+0 HETATM 126 H UNK 0 8.118 -3.169 -0.373 0.00 0.00 H+0 HETATM 127 H UNK 0 8.651 -2.827 1.293 0.00 0.00 H+0 HETATM 128 H UNK 0 8.493 -4.526 0.766 0.00 0.00 H+0 HETATM 129 H UNK 0 7.350 -4.642 2.822 0.00 0.00 H+0 HETATM 130 H UNK 0 4.116 -4.279 1.082 0.00 0.00 H+0 HETATM 131 H UNK 0 2.252 -4.659 2.831 0.00 0.00 H+0 HETATM 132 H UNK 0 3.825 -4.016 3.536 0.00 0.00 H+0 HETATM 133 H UNK 0 4.059 -5.816 4.604 0.00 0.00 H+0 HETATM 134 H UNK 0 3.606 -7.215 1.797 0.00 0.00 H+0 HETATM 135 H UNK 0 0.857 -6.812 -0.287 0.00 0.00 H+0 HETATM 136 H UNK 0 1.633 -6.190 -1.742 0.00 0.00 H+0 HETATM 137 H UNK 0 0.938 -4.802 0.872 0.00 0.00 H+0 HETATM 138 H UNK 0 2.269 -4.086 -0.157 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.340 -4.762 -1.434 0.00 0.00 H+0 HETATM 140 H UNK 0 2.752 -4.486 -3.064 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.079 -3.680 0.444 0.00 0.00 H+0 HETATM 142 H UNK 0 0.316 -0.147 -1.119 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.619 -0.729 -1.543 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.369 -0.077 -2.608 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.348 -1.811 -2.300 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 CONECT 3 2 4 11 75 CONECT 4 3 5 76 77 CONECT 5 4 6 10 CONECT 6 5 7 78 CONECT 7 6 8 79 CONECT 8 7 9 80 CONECT 9 8 10 81 CONECT 10 9 5 82 CONECT 11 3 12 13 83 CONECT 12 11 84 85 86 CONECT 13 11 14 87 CONECT 14 13 15 16 CONECT 15 14 88 89 90 CONECT 16 14 17 91 CONECT 17 16 18 92 CONECT 18 17 19 70 93 CONECT 19 18 20 94 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 95 CONECT 23 22 24 96 97 CONECT 24 23 25 98 99 CONECT 25 24 26 100 101 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 102 103 CONECT 29 27 104 105 CONECT 30 22 31 106 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 107 CONECT 34 33 108 109 110 CONECT 35 33 36 39 111 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 112 CONECT 39 35 40 113 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 47 114 CONECT 43 42 44 115 116 CONECT 44 43 45 46 117 CONECT 45 44 118 119 120 CONECT 46 44 121 122 123 CONECT 47 42 48 124 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 52 125 CONECT 51 50 126 127 128 CONECT 52 50 53 129 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 58 130 CONECT 56 55 57 131 132 CONECT 57 56 133 CONECT 58 55 59 134 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 135 136 CONECT 62 61 63 137 138 CONECT 63 62 64 67 139 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 140 CONECT 67 63 68 141 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 18 142 CONECT 71 70 143 144 145 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 3 CONECT 76 4 CONECT 77 4 CONECT 78 6 CONECT 79 7 CONECT 80 8 CONECT 81 9 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 12 CONECT 87 13 CONECT 88 15 CONECT 89 15 CONECT 90 15 CONECT 91 16 CONECT 92 17 CONECT 93 18 CONECT 94 19 CONECT 95 22 CONECT 96 23 CONECT 97 23 CONECT 98 24 CONECT 99 24 CONECT 100 25 CONECT 101 25 CONECT 102 28 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 30 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 34 CONECT 111 35 CONECT 112 38 CONECT 113 39 CONECT 114 42 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 45 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 46 CONECT 124 47 CONECT 125 50 CONECT 126 51 CONECT 127 51 CONECT 128 51 CONECT 129 52 CONECT 130 55 CONECT 131 56 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 61 CONECT 136 61 CONECT 137 62 CONECT 138 62 CONECT 139 63 CONECT 140 66 CONECT 141 67 CONECT 142 70 CONECT 143 71 CONECT 144 71 CONECT 145 71 MASTER 0 0 0 0 0 0 0 0 145 0 292 0 END SMILES for NP0005121 ([L-Ser7]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@@]([H])(N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0005121 ([L-Ser7]MC-LR)InChI=1S/C48H74N10O13/c1-25(2)21-35-44(65)58-39(47(69)70)29(6)41(62)55-33(15-12-20-51-48(49)50)43(64)54-32(17-16-26(3)22-27(4)37(71-8)23-31-13-10-9-11-14-31)28(5)40(61)56-34(46(67)68)18-19-38(60)53-36(24-59)45(66)52-30(7)42(63)57-35/h9-11,13-14,16-17,22,25,27-30,32-37,39,59H,12,15,18-21,23-24H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,29-,30+,32-,33-,34+,35-,36-,37-,39+/m0/s1 3D Structure for NP0005121 ([L-Ser7]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H74N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 999.1770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 998.54368 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H74N10O13/c1-25(2)21-35-44(65)58-39(47(69)70)29(6)41(62)55-33(15-12-20-51-48(49)50)43(64)54-32(17-16-26(3)22-27(4)37(71-8)23-31-13-10-9-11-14-31)28(5)40(61)56-34(46(67)68)18-19-38(60)53-36(24-59)45(66)52-30(7)42(63)57-35/h9-11,13-14,16-17,22,25,27-30,32-37,39,59H,12,15,18-21,23-24H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,29-,30+,32-,33-,34+,35-,36-,37-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PWCXBLSMFHTSOU-GUMWKJIBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101642887 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
