Showing NP-Card for MC-MR (NP0013418)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:47:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013418 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MC-MR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MC-MR is found in Dolichospermum flos-aquae and Dolichospermum flos-aquae NIVA-CYA 656. MC-MR was first documented in 2014 (PMID: 25333659). Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-[2-(methylsulfanyl)ethyl]-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013418 (MC-MR)
Mrv1652307042106573D
143144 0 0 0 0 999 V2000
-3.6360 -6.8110 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -5.5955 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -4.4609 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6177 -4.5793 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -3.2515 0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 -3.2136 0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0074 -2.5396 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 -2.5548 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 -3.3055 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -1.2506 1.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -0.0039 1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1075 0.8884 2.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4018 0.0811 2.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5270 0.9968 3.3872 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8499 1.1443 5.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 0.6534 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.5922 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 1.3410 1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 2.4851 2.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0756 2.1974 3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 1.0873 4.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 3.2037 4.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 3.6735 1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7328 4.0993 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 3.5544 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 3.1028 3.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 3.8637 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 3.2777 0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3558 4.3282 -0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6372 5.4198 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6929 6.4445 -1.4706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0905 5.8170 -2.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 6.4154 -3.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 5.7357 -4.9112 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 7.8277 -3.7159 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 2.6924 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 3.3900 1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 1.5078 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.1128 -1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9325 0.8908 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 0.0258 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -0.2592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 0.3820 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 -1.1773 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0364 -1.5242 -0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1778 -2.9935 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8922 -1.2781 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4256 -2.0683 1.9349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3062 -1.7833 3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4247 -2.5511 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2637 -2.2661 4.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9806 -1.2147 5.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8592 -0.4638 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 -0.7421 3.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 0.0513 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4196 0.4444 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -0.0939 -1.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4755 -1.0821 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -0.7647 -2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -0.3224 -3.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -1.9251 -3.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -2.1024 -3.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0930 -1.8026 -5.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -1.4548 -5.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 -1.9032 -5.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -3.5089 -3.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2527 -3.5018 -2.1622 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4456 -4.2831 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -3.8826 -3.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -5.3946 -1.8802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -6.3877 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 -6.9979 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 -7.6491 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.3326 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 -4.2580 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 -1.9356 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0810 -3.3549 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9442 -1.9988 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -1.0982 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9344 -0.1169 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 0.9649 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 1.8093 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9071 -0.0274 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2115 -0.9127 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1520 2.1576 5.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7620 1.0683 4.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2407 0.3894 5.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 1.0184 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4219 2.8298 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 4.1240 4.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 4.5255 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 4.2038 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 3.4661 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 5.1279 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 4.6110 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 2.5128 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 3.9130 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 4.7913 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 5.0047 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 5.9643 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 7.2047 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 7.0082 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 6.1711 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 4.7570 -4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 8.3145 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 8.4195 -4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 0.7936 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 1.9213 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 1.4395 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -0.4944 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 0.8994 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -0.4103 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3731 1.1150 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -1.6638 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -0.9666 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1592 -3.3982 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 -3.5216 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1380 -3.1113 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9062 -1.7086 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3514 -1.9106 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5441 -3.1415 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7126 -3.3856 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1445 -2.8533 4.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6199 -0.9682 6.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6206 0.3771 5.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -0.1440 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 0.3151 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0318 -0.0764 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4739 1.5197 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3838 0.2908 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -1.6034 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 -1.9095 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 -0.6696 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 -2.7403 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 -1.4032 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 -2.2840 -6.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -4.0241 -4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -4.0749 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -3.9265 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -2.4222 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 -6.5619 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 -7.3105 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 -6.0916 -3.6191 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
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
11 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
19 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 3 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
28 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
39 57 1 0 0 0 0
57 58 1 0 0 0 0
57 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 2 0 0 0 0
63 65 1 0 0 0 0
62 66 1 0 0 0 0
66 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
70 2 1 0 0 0 0
54 49 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
5 74 1 0 0 0 0
6 75 1 6 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
10 79 1 0 0 0 0
11 80 1 6 0 0 0
12 81 1 0 0 0 0
12 82 1 0 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
15 85 1 0 0 0 0
15 86 1 0 0 0 0
15 87 1 0 0 0 0
18 88 1 0 0 0 0
19 89 1 1 0 0 0
22 90 1 0 0 0 0
23 91 1 1 0 0 0
24 92 1 0 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
27 95 1 0 0 0 0
28 96 1 6 0 0 0
29 97 1 0 0 0 0
29 98 1 0 0 0 0
30 99 1 0 0 0 0
30100 1 0 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
34103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 0 0 0 0
35106 1 0 0 0 0
38107 1 0 0 0 0
39108 1 6 0 0 0
40109 1 0 0 0 0
41110 1 0 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
45115 1 6 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 6 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
50122 1 0 0 0 0
51123 1 0 0 0 0
52124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 6 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
61134 1 0 0 0 0
62135 1 1 0 0 0
65136 1 0 0 0 0
66137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
71141 1 0 0 0 0
71142 1 0 0 0 0
71143 1 0 0 0 0
M END
3D MOL for NP0013418 (MC-MR)
RDKit 3D
143144 0 0 0 0 0 0 0 0999 V2000
-3.6360 -6.8110 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -5.5955 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -4.4609 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6177 -4.5793 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -3.2515 0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 -3.2136 0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0074 -2.5396 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 -2.5548 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 -3.3055 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -1.2506 1.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -0.0039 1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1075 0.8884 2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4018 0.0811 2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5270 0.9968 3.3872 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8499 1.1443 5.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 0.6534 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.5922 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 1.3410 1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 2.4851 2.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0756 2.1974 3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 1.0873 4.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 3.2037 4.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 3.6735 1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7328 4.0993 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 3.5544 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 3.1028 3.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 3.8637 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 3.2777 0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3558 4.3282 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 5.4198 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 6.4445 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 5.8170 -2.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 6.4154 -3.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 5.7357 -4.9112 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 7.8277 -3.7159 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 2.6924 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 3.3900 1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 1.5078 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.1128 -1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9325 0.8908 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 0.0258 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -0.2592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 0.3820 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 -1.1773 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0364 -1.5242 -0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1778 -2.9935 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8922 -1.2781 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4256 -2.0683 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3062 -1.7833 3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4247 -2.5511 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2637 -2.2661 4.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9806 -1.2147 5.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8592 -0.4638 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 -0.7421 3.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 0.0513 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4196 0.4444 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -0.0939 -1.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4755 -1.0821 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -0.7647 -2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -0.3224 -3.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -1.9251 -3.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -2.1024 -3.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0930 -1.8026 -5.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -1.4548 -5.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 -1.9032 -5.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -3.5089 -3.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 -3.5018 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4456 -4.2831 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -3.8826 -3.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -5.3946 -1.8802 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7620 1.0683 4.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0840 1.0184 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4219 2.8298 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 4.1240 4.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1738 2.5128 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6605 5.0047 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 5.9643 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 7.2047 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 7.0082 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 6.1711 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 4.7570 -4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 8.3145 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 8.4195 -4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 0.7936 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 1.9213 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 1.4395 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -0.4944 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 0.8994 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -0.4103 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3731 1.1150 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -1.6638 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -0.9666 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1445 -2.8533 4.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6199 -0.9682 6.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6206 0.3771 5.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -0.1440 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 0.3151 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0318 -0.0764 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4739 1.5197 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2218 -1.9095 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
11 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
19 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 3
33 34 1 0
33 35 1 0
28 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
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59 61 1 0
61 62 1 0
62 63 1 0
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63 65 1 0
62 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 2 1 0
54 49 1 0
1 72 1 0
1 73 1 0
5 74 1 0
6 75 1 6
7 76 1 0
7 77 1 0
7 78 1 0
10 79 1 0
11 80 1 6
12 81 1 0
12 82 1 0
13 83 1 0
13 84 1 0
15 85 1 0
15 86 1 0
15 87 1 0
18 88 1 0
19 89 1 1
22 90 1 0
23 91 1 1
24 92 1 0
24 93 1 0
24 94 1 0
27 95 1 0
28 96 1 6
29 97 1 0
29 98 1 0
30 99 1 0
30100 1 0
31101 1 0
31102 1 0
34103 1 0
34104 1 0
35105 1 0
35106 1 0
38107 1 0
39108 1 6
40109 1 0
41110 1 0
43111 1 0
43112 1 0
43113 1 0
44114 1 0
45115 1 6
46116 1 0
46117 1 0
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48120 1 0
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50122 1 0
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56127 1 0
56128 1 0
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58131 1 0
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61134 1 0
62135 1 1
65136 1 0
66137 1 0
66138 1 0
67139 1 0
67140 1 0
71141 1 0
71142 1 0
71143 1 0
M END
3D SDF for NP0013418 (MC-MR)
Mrv1652307042106573D
143144 0 0 0 0 999 V2000
-3.6360 -6.8110 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -5.5955 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -4.4609 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7157 -3.2136 0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0074 -2.5396 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 -2.5548 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 -3.3055 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -1.2506 1.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -0.0039 1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1075 0.8884 2.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4018 0.0811 2.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5270 0.9968 3.3872 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8499 1.1443 5.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 0.6534 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.5922 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 1.3410 1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 2.4851 2.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0756 2.1974 3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 1.0873 4.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 3.2037 4.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 3.6735 1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7328 4.0993 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 3.5544 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 3.1028 3.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 3.8637 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 3.2777 0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3558 4.3282 -0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6372 5.4198 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6929 6.4445 -1.4706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0905 5.8170 -2.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 6.4154 -3.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 5.7357 -4.9112 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 7.8277 -3.7159 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 2.6924 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 3.3900 1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 1.5078 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.1128 -1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9325 0.8908 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 0.0258 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -0.2592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 0.3820 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 -1.1773 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0364 -1.5242 -0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1778 -2.9935 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8922 -1.2781 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4256 -2.0683 1.9349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3062 -1.7833 3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4247 -2.5511 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2637 -2.2661 4.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9806 -1.2147 5.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8592 -0.4638 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 -0.7421 3.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 0.0513 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4196 0.4444 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -0.0939 -1.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4755 -1.0821 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -0.7647 -2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -0.3224 -3.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -1.9251 -3.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -2.1024 -3.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0930 -1.8026 -5.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -1.4548 -5.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 -1.9032 -5.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -3.5089 -3.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2527 -3.5018 -2.1622 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4456 -4.2831 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -3.8826 -3.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -5.3946 -1.8802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -6.3877 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 -6.9979 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 -7.6491 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.3326 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 -4.2580 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 -1.9356 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6667 0.9649 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 1.8093 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2115 -0.9127 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1520 2.1576 5.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7620 1.0683 4.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2407 0.3894 5.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 1.0184 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4219 2.8298 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 4.1240 4.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 4.5255 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 4.2038 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 3.4661 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 5.1279 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 4.6110 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 2.5128 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 3.9130 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 4.7913 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 5.0047 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 5.9643 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 7.2047 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 7.0082 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 6.1711 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 4.7570 -4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 8.3145 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 8.4195 -4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 0.7936 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 1.9213 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 1.4395 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -0.4944 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 0.8994 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3731 1.1150 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3120 -3.5216 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6206 0.3771 5.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -0.1440 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 0.3151 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0318 -0.0764 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4739 1.5197 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3838 0.2908 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2527 -2.7403 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3 0 0 0
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3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
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14 15 1 0 0 0 0
11 16 1 0 0 0 0
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33 34 1 0 0 0 0
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28 36 1 0 0 0 0
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44114 1 0 0 0 0
45115 1 6 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 6 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
50122 1 0 0 0 0
51123 1 0 0 0 0
52124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 6 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
61134 1 0 0 0 0
62135 1 1 0 0 0
65136 1 0 0 0 0
66137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
71141 1 0 0 0 0
71142 1 0 0 0 0
71143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013418
> <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])[H])C([H])([H])C([H])([H])SC([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/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-71-9)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
> <INCHI_KEY>
IZYCTPOMKJTWJD-MCUDKQGFSA-N
> <FORMULA>
C48H72N10O12S
> <MOLECULAR_WEIGHT>
1013.22
> <EXACT_MASS>
1012.505188972
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
107.78781362510847
> <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]-1,5,12,19-tetramethyl-2-methylidene-8-[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>
1.16
> <JCHEM_LOGP>
-2.0397852848106837
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.699407605475644
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.087201227281287
> <JCHEM_PKA_STRONGEST_BASIC>
10.818232720150625
> <JCHEM_POLAR_SURFACE_AREA>
343.14
> <JCHEM_REFRACTIVITY>
266.6968000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.45e-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]-1,5,12,19-tetramethyl-2-methylidene-8-[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 NP0013418 (MC-MR)
RDKit 3D
143144 0 0 0 0 0 0 0 0999 V2000
-3.6360 -6.8110 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -5.5955 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -4.4609 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6177 -4.5793 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -3.2515 0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 -3.2136 0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0074 -2.5396 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 -2.5548 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 -3.3055 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -1.2506 1.8537 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -0.0039 1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1075 0.8884 2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4018 0.0811 2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5270 0.9968 3.3872 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8499 1.1443 5.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 0.6534 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.5922 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 1.3410 1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 2.4851 2.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0756 2.1974 3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 1.0873 4.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 3.2037 4.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 3.6735 1.9790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7328 4.0993 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 3.5544 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 3.1028 3.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 3.8637 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 3.2777 0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3558 4.3282 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 5.4198 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 6.4445 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 5.8170 -2.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 6.4154 -3.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 5.7357 -4.9112 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 7.8277 -3.7159 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 2.6924 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 3.3900 1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 1.5078 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.1128 -1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9325 0.8908 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 0.0258 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -0.2592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 0.3820 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 -1.1773 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0364 -1.5242 -0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1778 -2.9935 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8922 -1.2781 0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4256 -2.0683 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3062 -1.7833 3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4247 -2.5511 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2637 -2.2661 4.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9806 -1.2147 5.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8592 -0.4638 4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 -0.7421 3.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 0.0513 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4196 0.4444 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -0.0939 -1.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4755 -1.0821 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -0.7647 -2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -0.3224 -3.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -1.9251 -3.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -2.1024 -3.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0930 -1.8026 -5.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -1.4548 -5.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3998 -1.9032 -5.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -3.5089 -3.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 -3.5018 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4456 -4.2831 -2.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 -3.8826 -3.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -5.3946 -1.8802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -6.3877 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 -6.9979 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 -7.6491 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.3326 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1143 -4.2580 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 -1.9356 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0810 -3.3549 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9442 -1.9988 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -1.0982 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9344 -0.1169 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 0.9649 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 1.8093 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9071 -0.0274 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2115 -0.9127 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1520 2.1576 5.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7620 1.0683 4.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2407 0.3894 5.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 1.0184 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4219 2.8298 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 4.1240 4.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 4.5255 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 4.2038 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 3.4661 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 5.1279 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 4.6110 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 2.5128 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 3.9130 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 4.7913 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 5.0047 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 5.9643 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 7.2047 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 7.0082 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 6.1711 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 4.7570 -4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 8.3145 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 8.4195 -4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 0.7936 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 1.9213 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 1.4395 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -0.4944 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 0.8994 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -0.4103 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3731 1.1150 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -1.6638 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -0.9666 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1592 -3.3982 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 -3.5216 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1380 -3.1113 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9062 -1.7086 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3514 -1.9106 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5441 -3.1415 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7126 -3.3856 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1445 -2.8533 4.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6199 -0.9682 6.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6206 0.3771 5.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -0.1440 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8717 0.3151 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0318 -0.0764 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4739 1.5197 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3838 0.2908 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -1.6034 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 -1.9095 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 -0.6696 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 -2.7403 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 -1.4032 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 -2.2840 -6.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -4.0241 -4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -4.0749 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -3.9265 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -2.4222 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 -6.5619 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 -7.3105 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 -6.0916 -3.6191 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
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
11 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
19 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 3
33 34 1 0
33 35 1 0
28 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
39 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
62 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 2 1 0
54 49 1 0
1 72 1 0
1 73 1 0
5 74 1 0
6 75 1 6
7 76 1 0
7 77 1 0
7 78 1 0
10 79 1 0
11 80 1 6
12 81 1 0
12 82 1 0
13 83 1 0
13 84 1 0
15 85 1 0
15 86 1 0
15 87 1 0
18 88 1 0
19 89 1 1
22 90 1 0
23 91 1 1
24 92 1 0
24 93 1 0
24 94 1 0
27 95 1 0
28 96 1 6
29 97 1 0
29 98 1 0
30 99 1 0
30100 1 0
31101 1 0
31102 1 0
34103 1 0
34104 1 0
35105 1 0
35106 1 0
38107 1 0
39108 1 6
40109 1 0
41110 1 0
43111 1 0
43112 1 0
43113 1 0
44114 1 0
45115 1 6
46116 1 0
46117 1 0
46118 1 0
47119 1 6
48120 1 0
48121 1 0
50122 1 0
51123 1 0
52124 1 0
53125 1 0
54126 1 0
56127 1 0
56128 1 0
56129 1 0
57130 1 6
58131 1 0
58132 1 0
58133 1 0
61134 1 0
62135 1 1
65136 1 0
66137 1 0
66138 1 0
67139 1 0
67140 1 0
71141 1 0
71142 1 0
71143 1 0
M END
PDB for NP0013418 (MC-MR)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.636 -6.811 0.038 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.699 -5.596 -0.481 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.512 -4.461 0.423 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.618 -4.579 1.331 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.253 -3.252 0.355 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.716 -3.214 0.199 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.007 -2.540 -1.102 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.247 -2.555 1.403 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.988 -3.305 2.139 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.063 -1.251 1.854 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.269 -0.004 1.144 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.107 0.888 2.079 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.402 0.081 2.292 0.00 0.00 C+0 HETATM 14 S UNK 0 -9.527 0.997 3.387 0.00 0.00 S+0 HETATM 15 C UNK 0 -8.850 1.144 5.060 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.013 0.653 0.725 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.709 0.592 -0.524 0.00 0.00 O+0 HETATM 18 N UNK 0 -4.105 1.341 1.532 0.00 0.00 N+0 HETATM 19 C UNK 0 -4.356 2.485 2.381 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.076 2.197 3.811 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.660 1.087 4.232 0.00 0.00 O+0 HETATM 22 O UNK 0 -4.282 3.204 4.743 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.499 3.674 1.979 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.733 4.099 0.573 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.089 3.554 2.388 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.930 3.103 3.585 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.936 3.864 1.660 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.483 3.278 0.403 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.356 4.328 -0.668 0.00 0.00 C+0 HETATM 30 C UNK 0 0.637 5.420 -0.329 0.00 0.00 C+0 HETATM 31 C UNK 0 0.693 6.444 -1.471 0.00 0.00 C+0 HETATM 32 N UNK 0 1.091 5.817 -2.697 0.00 0.00 N+0 HETATM 33 C UNK 0 1.568 6.415 -3.723 0.00 0.00 C+0 HETATM 34 N UNK 0 1.944 5.736 -4.911 0.00 0.00 N+0 HETATM 35 N UNK 0 1.749 7.828 -3.716 0.00 0.00 N+0 HETATM 36 C UNK 0 0.879 2.692 0.620 0.00 0.00 C+0 HETATM 37 O UNK 0 1.625 3.390 1.396 0.00 0.00 O+0 HETATM 38 N UNK 0 1.385 1.508 0.080 0.00 0.00 N+0 HETATM 39 C UNK 0 1.464 1.113 -1.303 0.00 0.00 C+0 HETATM 40 C UNK 0 2.933 0.891 -1.609 0.00 0.00 C+0 HETATM 41 C UNK 0 3.647 0.026 -0.920 0.00 0.00 C+0 HETATM 42 C UNK 0 5.056 -0.259 -1.134 0.00 0.00 C+0 HETATM 43 C UNK 0 5.904 0.382 -2.163 0.00 0.00 C+0 HETATM 44 C UNK 0 5.623 -1.177 -0.332 0.00 0.00 C+0 HETATM 45 C UNK 0 7.036 -1.524 -0.481 0.00 0.00 C+0 HETATM 46 C UNK 0 7.178 -2.994 -0.854 0.00 0.00 C+0 HETATM 47 C UNK 0 7.892 -1.278 0.718 0.00 0.00 C+0 HETATM 48 C UNK 0 7.426 -2.068 1.935 0.00 0.00 C+0 HETATM 49 C UNK 0 8.306 -1.783 3.063 0.00 0.00 C+0 HETATM 50 C UNK 0 9.425 -2.551 3.295 0.00 0.00 C+0 HETATM 51 C UNK 0 10.264 -2.266 4.376 0.00 0.00 C+0 HETATM 52 C UNK 0 9.981 -1.215 5.220 0.00 0.00 C+0 HETATM 53 C UNK 0 8.859 -0.464 4.968 0.00 0.00 C+0 HETATM 54 C UNK 0 8.038 -0.742 3.911 0.00 0.00 C+0 HETATM 55 O UNK 0 8.098 0.051 1.019 0.00 0.00 O+0 HETATM 56 C UNK 0 9.420 0.444 0.941 0.00 0.00 C+0 HETATM 57 C UNK 0 0.639 -0.094 -1.652 0.00 0.00 C+0 HETATM 58 C UNK 0 0.476 -1.082 -0.542 0.00 0.00 C+0 HETATM 59 C UNK 0 1.221 -0.765 -2.840 0.00 0.00 C+0 HETATM 60 O UNK 0 2.272 -0.322 -3.391 0.00 0.00 O+0 HETATM 61 N UNK 0 0.639 -1.925 -3.414 0.00 0.00 N+0 HETATM 62 C UNK 0 -0.783 -2.102 -3.638 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.093 -1.803 -5.060 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.162 -1.455 -5.855 0.00 0.00 O+0 HETATM 65 O UNK 0 -2.400 -1.903 -5.517 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.219 -3.509 -3.268 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.253 -3.502 -2.162 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.446 -4.283 -2.613 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.986 -3.883 -3.695 0.00 0.00 O+0 HETATM 70 N UNK 0 -3.938 -5.395 -1.880 0.00 0.00 N+0 HETATM 71 C UNK 0 -4.727 -6.388 -2.572 0.00 0.00 C+0 HETATM 72 H UNK 0 -3.456 -6.998 1.082 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.782 -7.649 -0.664 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.770 -2.333 0.421 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.114 -4.258 0.154 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.136 -1.936 -1.452 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.081 -3.355 -1.888 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.944 -1.999 -1.178 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.727 -1.098 2.858 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.934 -0.117 0.260 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.667 0.965 3.075 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.426 1.809 1.596 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.907 -0.027 1.315 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.211 -0.913 2.697 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.152 2.158 5.433 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.762 1.068 4.989 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.241 0.389 5.748 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.084 1.018 1.553 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.422 2.830 2.339 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.627 4.124 4.515 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.910 4.526 2.615 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.841 4.204 0.451 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.333 3.466 -0.213 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.326 5.128 0.460 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.286 4.611 2.052 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.174 2.513 0.010 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.044 3.913 -1.642 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.365 4.791 -0.886 0.00 0.00 H+0 HETATM 99 H UNK 0 1.661 5.005 -0.271 0.00 0.00 H+0 HETATM 100 H UNK 0 0.428 5.964 0.587 0.00 0.00 H+0 HETATM 101 H UNK 0 1.457 7.205 -1.211 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.269 7.008 -1.547 0.00 0.00 H+0 HETATM 103 H UNK 0 1.887 6.171 -5.854 0.00 0.00 H+0 HETATM 104 H UNK 0 2.296 4.757 -4.853 0.00 0.00 H+0 HETATM 105 H UNK 0 2.493 8.315 -3.210 0.00 0.00 H+0 HETATM 106 H UNK 0 1.069 8.419 -4.270 0.00 0.00 H+0 HETATM 107 H UNK 0 1.779 0.794 0.771 0.00 0.00 H+0 HETATM 108 H UNK 0 1.141 1.921 -1.975 0.00 0.00 H+0 HETATM 109 H UNK 0 3.425 1.440 -2.398 0.00 0.00 H+0 HETATM 110 H UNK 0 3.081 -0.494 -0.129 0.00 0.00 H+0 HETATM 111 H UNK 0 6.782 0.899 -1.715 0.00 0.00 H+0 HETATM 112 H UNK 0 6.258 -0.410 -2.881 0.00 0.00 H+0 HETATM 113 H UNK 0 5.373 1.115 -2.759 0.00 0.00 H+0 HETATM 114 H UNK 0 5.031 -1.664 0.431 0.00 0.00 H+0 HETATM 115 H UNK 0 7.500 -0.967 -1.333 0.00 0.00 H+0 HETATM 116 H UNK 0 8.159 -3.398 -0.542 0.00 0.00 H+0 HETATM 117 H UNK 0 6.312 -3.522 -0.429 0.00 0.00 H+0 HETATM 118 H UNK 0 7.138 -3.111 -1.974 0.00 0.00 H+0 HETATM 119 H UNK 0 8.906 -1.709 0.474 0.00 0.00 H+0 HETATM 120 H UNK 0 6.351 -1.911 2.137 0.00 0.00 H+0 HETATM 121 H UNK 0 7.544 -3.142 1.656 0.00 0.00 H+0 HETATM 122 H UNK 0 9.713 -3.386 2.687 0.00 0.00 H+0 HETATM 123 H UNK 0 11.145 -2.853 4.577 0.00 0.00 H+0 HETATM 124 H UNK 0 10.620 -0.968 6.074 0.00 0.00 H+0 HETATM 125 H UNK 0 8.621 0.377 5.633 0.00 0.00 H+0 HETATM 126 H UNK 0 7.163 -0.144 3.727 0.00 0.00 H+0 HETATM 127 H UNK 0 9.872 0.315 -0.048 0.00 0.00 H+0 HETATM 128 H UNK 0 10.032 -0.076 1.725 0.00 0.00 H+0 HETATM 129 H UNK 0 9.474 1.520 1.202 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.384 0.291 -1.948 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.511 -1.603 -0.726 0.00 0.00 H+0 HETATM 132 H UNK 0 1.222 -1.910 -0.650 0.00 0.00 H+0 HETATM 133 H UNK 0 0.411 -0.670 0.464 0.00 0.00 H+0 HETATM 134 H UNK 0 1.253 -2.740 -3.716 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.312 -1.403 -2.981 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.606 -2.284 -6.432 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.630 -4.024 -4.177 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.310 -4.075 -2.981 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.800 -3.926 -1.256 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.537 -2.422 -2.007 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.696 -6.562 -2.054 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.115 -7.311 -2.643 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.945 -6.092 -3.619 0.00 0.00 H+0 CONECT 1 2 72 73 CONECT 2 1 3 70 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 74 CONECT 6 5 7 8 75 CONECT 7 6 76 77 78 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 79 CONECT 11 10 12 16 80 CONECT 12 11 13 81 82 CONECT 13 12 14 83 84 CONECT 14 13 15 CONECT 15 14 85 86 87 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 88 CONECT 19 18 20 23 89 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 90 CONECT 23 19 24 25 91 CONECT 24 23 92 93 94 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 95 CONECT 28 27 29 36 96 CONECT 29 28 30 97 98 CONECT 30 29 31 99 100 CONECT 31 30 32 101 102 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 103 104 CONECT 35 33 105 106 CONECT 36 28 37 38 CONECT 37 36 CONECT 38 36 39 107 CONECT 39 38 40 57 108 CONECT 40 39 41 109 CONECT 41 40 42 110 CONECT 42 41 43 44 CONECT 43 42 111 112 113 CONECT 44 42 45 114 CONECT 45 44 46 47 115 CONECT 46 45 116 117 118 CONECT 47 45 48 55 119 CONECT 48 47 49 120 121 CONECT 49 48 50 54 CONECT 50 49 51 122 CONECT 51 50 52 123 CONECT 52 51 53 124 CONECT 53 52 54 125 CONECT 54 53 49 126 CONECT 55 47 56 CONECT 56 55 127 128 129 CONECT 57 39 58 59 130 CONECT 58 57 131 132 133 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 134 CONECT 62 61 63 66 135 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 136 CONECT 66 62 67 137 138 CONECT 67 66 68 139 140 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 2 CONECT 71 70 141 142 143 CONECT 72 1 CONECT 73 1 CONECT 74 5 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 7 CONECT 79 10 CONECT 80 11 CONECT 81 12 CONECT 82 12 CONECT 83 13 CONECT 84 13 CONECT 85 15 CONECT 86 15 CONECT 87 15 CONECT 88 18 CONECT 89 19 CONECT 90 22 CONECT 91 23 CONECT 92 24 CONECT 93 24 CONECT 94 24 CONECT 95 27 CONECT 96 28 CONECT 97 29 CONECT 98 29 CONECT 99 30 CONECT 100 30 CONECT 101 31 CONECT 102 31 CONECT 103 34 CONECT 104 34 CONECT 105 35 CONECT 106 35 CONECT 107 38 CONECT 108 39 CONECT 109 40 CONECT 110 41 CONECT 111 43 CONECT 112 43 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 46 CONECT 117 46 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 48 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 53 CONECT 126 54 CONECT 127 56 CONECT 128 56 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 58 CONECT 133 58 CONECT 134 61 CONECT 135 62 CONECT 136 65 CONECT 137 66 CONECT 138 66 CONECT 139 67 CONECT 140 67 CONECT 141 71 CONECT 142 71 CONECT 143 71 MASTER 0 0 0 0 0 0 0 0 143 0 288 0 END SMILES for NP0013418 (MC-MR)[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])[H])C([H])([H])C([H])([H])SC([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 NP0013418 (MC-MR)InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-71-9)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1 3D Structure for NP0013418 (MC-MR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H72N10O12S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1013.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1012.50519 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]-1,5,12,19-tetramethyl-2-methylidene-8-[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]-1,5,12,19-tetramethyl-2-methylidene-8-[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](CCSC)NC(=O)[C@@H](C)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/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-71-9)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IZYCTPOMKJTWJD-MCUDKQGFSA-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 | NPA028756 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684782 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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