Showing NP-Card for Metachelin B (NP0013023)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:31:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Metachelin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Metachelin B is found in Metarhizium robertsii. Metachelin B was first documented in 2014 (PMID: 24992511). Based on a literature review very few articles have been published on Metachelin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013023 (Metachelin B)
Mrv1652307042106553D
153155 0 0 0 0 999 V2000
2.4507 1.3842 6.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.5845 5.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 2.8029 5.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 3.9680 5.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 3.8250 6.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1606 5.3019 5.4022 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 5.4482 4.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 6.3525 5.5277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9231 6.6911 4.3112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1192 7.2086 3.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8540 7.5399 1.9271 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9159 8.0698 0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 7.3594 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 7.5939 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 6.3523 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4583 5.3717 -1.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4575 4.6011 -0.8845 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3216 3.6570 -1.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3931 2.5717 -2.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 1.4938 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 2.6584 -3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 3.9030 -4.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 1.8550 -4.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 0.5894 -4.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 -0.2385 -3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -0.0131 -5.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8558 -0.6126 -5.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8166 -1.6356 -4.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -2.2445 -4.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8770 -3.5992 -4.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9495 -4.3834 -4.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9266 -5.6636 -5.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7569 -6.3799 -5.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6842 -4.6616 -2.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8234 -4.9842 -2.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 -3.4767 -2.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6283 -3.7198 -2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 -2.1893 -3.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7061 -1.1431 -2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 5.7503 0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 6.4726 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 6.0971 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 0.3788 5.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0190 0.4433 5.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0509 1.2224 5.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 1.1068 4.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 0.2982 3.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 1.7635 5.3054 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3211 2.2858 4.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6557 1.2223 3.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6092 1.6962 2.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7259 0.5262 1.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6523 -0.3802 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 0.4214 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 1.4201 -0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 -0.7735 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -0.8445 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 0.2973 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 -2.1882 -2.4599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2579 -2.5188 -2.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0078 -3.7664 -2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -4.7393 -2.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3894 -5.3993 -1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -6.2298 -0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5356 -6.9688 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6017 -6.0104 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 -7.1833 -0.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0046 -7.0348 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -7.0759 -2.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9494 -7.5037 -3.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -5.6590 -2.8161 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4045 -5.5363 -4.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 2.8137 6.3063 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.4958 3.8243 5.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 2.2960 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 1.9014 7.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 1.6447 5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 0.2841 6.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 2.9207 5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4607 6.2822 5.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 7.2714 5.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 6.1051 6.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 7.5584 4.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 5.9234 4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 6.4819 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 8.1375 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 8.3655 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 9.0844 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 6.9115 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 4.7156 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 5.9688 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 4.1047 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 5.3413 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 3.2474 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 4.2299 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 1.0371 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 2.3734 -5.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 -1.3283 -3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4690 -0.2434 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -0.0081 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 0.7580 -6.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 -0.8274 -6.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 0.1246 -5.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 -1.0867 -6.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -1.7972 -5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 -3.8371 -4.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8433 -6.2728 -4.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 -5.4527 -6.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 -7.0528 -4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -5.5190 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4751 -4.2533 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -3.3898 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -3.5878 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4413 -2.0085 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 -1.4893 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 4.7078 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -0.4073 5.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -0.1618 6.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4492 -0.6124 5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 0.6586 3.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2402 1.0079 5.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2248 2.8218 4.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 3.0748 3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 0.8744 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0921 0.3451 3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5908 1.9832 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 2.4786 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4773 -0.3491 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3138 -1.6482 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 0.0722 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 1.2203 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.5572 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -2.0681 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -2.9527 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 -1.7281 -2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -2.4089 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -4.2409 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 -5.5994 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -7.6401 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 -7.5328 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -5.9475 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -8.2234 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 -6.1734 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 -7.7842 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -8.3737 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4853 -5.4610 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 -6.3079 -4.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 3.3598 4.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 4.2384 6.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1152 4.6360 5.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 1.1987 7.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6121 2.5317 8.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 2.7935 7.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
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54 55 2 0 0 0 0
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56 57 2 0 0 0 0
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60 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 1 0 0 0 0
65 66 1 0 0 0 0
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67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
48 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
41 11 1 0 0 0 0
71 62 1 0 0 0 0
38 29 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
3 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
15 89 1 6 0 0 0
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75153 1 0 0 0 0
M END
3D MOL for NP0013023 (Metachelin B)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
2.4507 1.3842 6.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.5845 5.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 2.8029 5.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 3.9680 5.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 3.8250 6.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1606 5.3019 5.4022 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 5.4482 4.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 6.3525 5.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 6.6911 4.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 7.2086 3.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 7.5399 1.9271 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9159 8.0698 0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 7.3594 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 7.5939 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 6.3523 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4583 5.3717 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 4.6011 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 3.6570 -1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 2.5717 -2.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 1.4938 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 2.6584 -3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 3.9030 -4.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 1.8550 -4.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 0.5894 -4.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 -0.2385 -3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -0.0131 -5.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -0.6126 -5.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -1.6356 -4.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -2.2445 -4.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8770 -3.5992 -4.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9495 -4.3834 -4.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7569 -6.3799 -5.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6842 -4.6616 -2.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8234 -4.9842 -2.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 -3.4767 -2.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6283 -3.7198 -2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 -2.1893 -3.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0633 5.7503 0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 6.4726 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 6.0971 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 0.3788 5.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 0.4433 5.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 1.2224 5.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 1.1068 4.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 0.2982 3.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 1.7635 5.3054 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3211 2.2858 4.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6557 1.2223 3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6092 1.6962 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7259 0.5262 1.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6523 -0.3802 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 0.4214 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 1.4201 -0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 -0.7735 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
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75153 1 0
M END
3D SDF for NP0013023 (Metachelin B)
Mrv1652307042106553D
153155 0 0 0 0 999 V2000
2.4507 1.3842 6.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.5845 5.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 2.8029 5.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7569 3.8250 6.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1606 5.3019 5.4022 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.1112 6.3525 5.5277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9231 6.6911 4.3112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1192 7.2086 3.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8540 7.5399 1.9271 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9159 8.0698 0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 7.3594 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2437 6.3523 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4583 5.3717 -1.6150 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4575 4.6011 -0.8845 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.6509 0.1246 -5.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
15 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
2 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 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 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
48 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
41 11 1 0 0 0 0
71 62 1 0 0 0 0
38 29 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
3 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 1 0 0 0
12 88 1 0 0 0 0
15 89 1 6 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
17 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
20 96 1 0 0 0 0
23 97 1 0 0 0 0
25 98 1 0 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
27103 1 0 0 0 0
27104 1 0 0 0 0
29105 1 6 0 0 0
31106 1 1 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 6 0 0 0
35111 1 0 0 0 0
36112 1 1 0 0 0
37113 1 0 0 0 0
38114 1 6 0 0 0
39115 1 0 0 0 0
40116 1 0 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
48121 1 1 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
51126 1 0 0 0 0
51127 1 0 0 0 0
53128 1 0 0 0 0
56129 1 0 0 0 0
58130 1 0 0 0 0
58131 1 0 0 0 0
58132 1 0 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
62137 1 1 0 0 0
64138 1 1 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 6 0 0 0
68143 1 0 0 0 0
69144 1 6 0 0 0
70145 1 0 0 0 0
71146 1 1 0 0 0
72147 1 0 0 0 0
74148 1 0 0 0 0
74149 1 0 0 0 0
74150 1 0 0 0 0
75151 1 0 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013023
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])C(=C(/[H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H78N6O22/c1-26(12-18-71-45(67)31(50(4)5)11-8-17-53(70)36(58)23-28(3)14-20-73-47-42(64)40(62)38(60)33(25-55)75-47)21-34(56)51(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-52(69)35(57)22-27(2)13-19-72-46-41(63)39(61)37(59)32(24-54)74-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)/b26-21+,27-22+,28-23+/t29-,30-,31-,32+,33+,37+,38+,39-,40-,41-,42-,46+,47+/m0/s1
> <INCHI_KEY>
UWLUBHNPXQOLDE-VPWXGSKNSA-N
> <FORMULA>
C47H78N6O22
> <MOLECULAR_WEIGHT>
1079.161
> <EXACT_MASS>
1078.516918176
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
109.3506796724445
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-4-[hydroxy({3-[(2S,5S)-5-{3-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]-3-methylbut-3-en-1-yl (2S)-2-(dimethylamino)-5-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]pentanoate
> <ALOGPS_LOGP>
-0.23
> <JCHEM_LOGP>
-5.033876779440603
> <ALOGPS_LOGS>
-3.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.803476448473411
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.334335988283147
> <JCHEM_PKA_STRONGEST_BASIC>
6.854075986949813
> <JCHEM_POLAR_SURFACE_AREA>
408.1200000000001
> <JCHEM_REFRACTIVITY>
261.6533000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.55e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-[hydroxy({3-[(2S,5S)-5-{3-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]-3-methylbut-3-en-1-yl (2S)-2-(dimethylamino)-5-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]pentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013023 (Metachelin B)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
2.4507 1.3842 6.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 1.5845 5.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 2.8029 5.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 3.9680 5.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 3.8250 6.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1606 5.3019 5.4022 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 5.4482 4.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 6.3525 5.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 6.6911 4.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 7.2086 3.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 7.5399 1.9271 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9159 8.0698 0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 7.3594 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 7.5939 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 6.3523 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4583 5.3717 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 4.6011 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 3.6570 -1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 2.5717 -2.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 1.4938 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 2.6584 -3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 3.9030 -4.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 1.8550 -4.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 0.5894 -4.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 -0.2385 -3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -0.0131 -5.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -0.6126 -5.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -1.6356 -4.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -2.2445 -4.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8770 -3.5992 -4.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9495 -4.3834 -4.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9266 -5.6636 -5.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7569 -6.3799 -5.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6842 -4.6616 -2.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8234 -4.9842 -2.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 -3.4767 -2.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6283 -3.7198 -2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 -2.1893 -3.0259 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7061 -1.1431 -2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 5.7503 0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 6.4726 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 6.0971 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 0.3788 5.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 0.4433 5.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 1.2224 5.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 1.1068 4.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 0.2982 3.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 1.7635 5.3054 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3211 2.2858 4.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6557 1.2223 3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6092 1.6962 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7259 0.5262 1.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6523 -0.3802 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 0.4214 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 1.4201 -0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 -0.7735 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -0.8445 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 0.2973 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 -2.1882 -2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 -2.5188 -2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 -3.7664 -2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -4.7393 -2.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3894 -5.3993 -1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -6.2298 -0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5356 -6.9688 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -6.0104 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 -7.1833 -0.8854 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0046 -7.0348 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -7.0759 -2.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9494 -7.5037 -3.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -5.6590 -2.8161 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4045 -5.5363 -4.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 2.8137 6.3063 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 3.8243 5.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 2.2960 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 1.9014 7.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 1.6447 5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 0.2841 6.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 2.9207 5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4607 6.2822 5.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 7.2714 5.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 6.1051 6.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 7.5584 4.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 5.9234 4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 6.4819 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 8.1375 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 8.3655 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 9.0844 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 6.9115 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 4.7156 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 5.9688 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 4.1047 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 5.3413 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 3.2474 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 4.2299 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 1.0371 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 2.3734 -5.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 -1.3283 -3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4690 -0.2434 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -0.0081 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 0.7580 -6.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 -0.8274 -6.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 0.1246 -5.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 -1.0867 -6.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -1.7972 -5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 -3.8371 -4.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8433 -6.2728 -4.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 -5.4527 -6.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 -7.0528 -4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -5.5190 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4751 -4.2533 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -3.3898 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -3.5878 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4413 -2.0085 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 -1.4893 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 4.7078 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -0.4073 5.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 -0.1618 6.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4492 -0.6124 5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 0.6586 3.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2402 1.0079 5.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2248 2.8218 4.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 3.0748 3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 0.8744 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0921 0.3451 3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5908 1.9832 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 2.4786 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4773 -0.3491 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3138 -1.6482 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 0.0722 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 1.2203 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.5572 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -2.0681 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -2.9527 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 -1.7281 -2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -2.4089 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 -4.2409 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 -5.5994 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -7.6401 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 -7.5328 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -5.9475 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -8.2234 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 -6.1734 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 -7.7842 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -8.3737 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4853 -5.4610 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 -6.3079 -4.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 3.3598 4.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 4.2384 6.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1152 4.6360 5.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 1.1987 7.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6121 2.5317 8.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 2.7935 7.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 2 0
21 23 1 0
23 24 2 0
24 25 1 0
24 26 1 0
26 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 1 0
31 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
15 40 1 0
40 41 1 0
41 42 2 0
2 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
54 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
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65 66 1 0
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67 68 1 0
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71 72 1 0
48 73 1 0
73 74 1 0
73 75 1 0
41 11 1 0
71 62 1 0
38 29 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 0
7 80 1 0
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9 83 1 0
9 84 1 0
10 85 1 0
10 86 1 0
11 87 1 1
12 88 1 0
15 89 1 6
16 90 1 0
16 91 1 0
17 92 1 0
17 93 1 0
18 94 1 0
18 95 1 0
20 96 1 0
23 97 1 0
25 98 1 0
25 99 1 0
25100 1 0
26101 1 0
26102 1 0
27103 1 0
27104 1 0
29105 1 6
31106 1 1
32107 1 0
32108 1 0
33109 1 0
34110 1 6
35111 1 0
36112 1 1
37113 1 0
38114 1 6
39115 1 0
40116 1 0
43117 1 0
43118 1 0
44119 1 0
44120 1 0
48121 1 1
49122 1 0
49123 1 0
50124 1 0
50125 1 0
51126 1 0
51127 1 0
53128 1 0
56129 1 0
58130 1 0
58131 1 0
58132 1 0
59133 1 0
59134 1 0
60135 1 0
60136 1 0
62137 1 1
64138 1 1
65139 1 0
65140 1 0
66141 1 0
67142 1 6
68143 1 0
69144 1 6
70145 1 0
71146 1 1
72147 1 0
74148 1 0
74149 1 0
74150 1 0
75151 1 0
75152 1 0
75153 1 0
M END
PDB for NP0013023 (Metachelin B)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 2.451 1.384 6.493 0.00 0.00 C+0 HETATM 2 C UNK 0 1.074 1.585 5.894 0.00 0.00 C+0 HETATM 3 C UNK 0 0.730 2.803 5.567 0.00 0.00 C+0 HETATM 4 C UNK 0 1.573 3.968 5.730 0.00 0.00 C+0 HETATM 5 O UNK 0 2.757 3.825 6.193 0.00 0.00 O+0 HETATM 6 N UNK 0 1.161 5.302 5.402 0.00 0.00 N+0 HETATM 7 O UNK 0 -0.100 5.448 4.969 0.00 0.00 O+0 HETATM 8 C UNK 0 2.111 6.353 5.528 0.00 0.00 C+0 HETATM 9 C UNK 0 2.923 6.691 4.311 0.00 0.00 C+0 HETATM 10 C UNK 0 2.119 7.209 3.168 0.00 0.00 C+0 HETATM 11 C UNK 0 2.854 7.540 1.927 0.00 0.00 C+0 HETATM 12 N UNK 0 1.916 8.070 0.962 0.00 0.00 N+0 HETATM 13 C UNK 0 1.378 7.359 -0.141 0.00 0.00 C+0 HETATM 14 O UNK 0 0.197 7.594 -0.547 0.00 0.00 O+0 HETATM 15 C UNK 0 2.244 6.352 -0.784 0.00 0.00 C+0 HETATM 16 C UNK 0 1.458 5.372 -1.615 0.00 0.00 C+0 HETATM 17 C UNK 0 0.458 4.601 -0.885 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.322 3.657 -1.704 0.00 0.00 C+0 HETATM 19 N UNK 0 0.393 2.572 -2.376 0.00 0.00 N+0 HETATM 20 O UNK 0 0.543 1.494 -1.583 0.00 0.00 O+0 HETATM 21 C UNK 0 0.887 2.658 -3.654 0.00 0.00 C+0 HETATM 22 O UNK 0 0.708 3.903 -4.131 0.00 0.00 O+0 HETATM 23 C UNK 0 1.523 1.855 -4.638 0.00 0.00 C+0 HETATM 24 C UNK 0 1.859 0.589 -4.672 0.00 0.00 C+0 HETATM 25 C UNK 0 1.540 -0.239 -3.479 0.00 0.00 C+0 HETATM 26 C UNK 0 2.517 -0.013 -5.863 0.00 0.00 C+0 HETATM 27 C UNK 0 3.856 -0.613 -5.634 0.00 0.00 C+0 HETATM 28 O UNK 0 3.817 -1.636 -4.724 0.00 0.00 O+0 HETATM 29 C UNK 0 5.031 -2.244 -4.497 0.00 0.00 C+0 HETATM 30 O UNK 0 4.877 -3.599 -4.848 0.00 0.00 O+0 HETATM 31 C UNK 0 5.949 -4.383 -4.422 0.00 0.00 C+0 HETATM 32 C UNK 0 5.927 -5.664 -5.227 0.00 0.00 C+0 HETATM 33 O UNK 0 4.757 -6.380 -5.034 0.00 0.00 O+0 HETATM 34 C UNK 0 5.684 -4.662 -2.950 0.00 0.00 C+0 HETATM 35 O UNK 0 6.823 -4.984 -2.242 0.00 0.00 O+0 HETATM 36 C UNK 0 4.986 -3.477 -2.308 0.00 0.00 C+0 HETATM 37 O UNK 0 3.628 -3.720 -2.265 0.00 0.00 O+0 HETATM 38 C UNK 0 5.340 -2.189 -3.026 0.00 0.00 C+0 HETATM 39 O UNK 0 4.706 -1.143 -2.367 0.00 0.00 O+0 HETATM 40 N UNK 0 3.063 5.750 0.210 0.00 0.00 N+0 HETATM 41 C UNK 0 3.614 6.473 1.295 0.00 0.00 C+0 HETATM 42 O UNK 0 4.793 6.097 1.638 0.00 0.00 O+0 HETATM 43 C UNK 0 0.274 0.379 5.693 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.019 0.443 5.035 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.051 1.222 5.609 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.297 1.107 4.953 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.221 0.298 3.945 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.537 1.764 5.305 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.321 2.286 4.144 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.656 1.222 3.180 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.609 1.696 2.066 0.00 0.00 C+0 HETATM 52 N UNK 0 -6.726 0.526 1.159 0.00 0.00 N+0 HETATM 53 O UNK 0 -7.652 -0.380 1.402 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.833 0.421 0.058 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.122 1.420 -0.199 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.712 -0.774 -0.751 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.916 -0.845 -1.779 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.086 0.297 -2.211 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.742 -2.188 -2.460 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.258 -2.519 -2.422 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.008 -3.766 -2.922 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.534 -4.739 -2.088 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.389 -5.399 -1.564 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.772 -6.230 -0.504 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.536 -6.969 -0.068 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.602 -6.010 0.336 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.847 -7.183 -0.885 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.005 -7.035 -0.114 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.120 -7.076 -2.361 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.949 -7.504 -3.020 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.426 -5.659 -2.816 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.404 -5.536 -4.183 0.00 0.00 O+0 HETATM 73 N UNK 0 -4.353 2.814 6.306 0.00 0.00 N+0 HETATM 74 C UNK 0 -3.496 3.824 5.739 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.872 2.296 7.550 0.00 0.00 C+0 HETATM 76 H UNK 0 2.585 1.901 7.439 0.00 0.00 H+0 HETATM 77 H UNK 0 3.202 1.645 5.744 0.00 0.00 H+0 HETATM 78 H UNK 0 2.510 0.284 6.754 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.276 2.921 5.138 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.461 6.282 5.319 0.00 0.00 H+0 HETATM 81 H UNK 0 1.591 7.271 5.891 0.00 0.00 H+0 HETATM 82 H UNK 0 2.834 6.105 6.344 0.00 0.00 H+0 HETATM 83 H UNK 0 3.569 7.558 4.656 0.00 0.00 H+0 HETATM 84 H UNK 0 3.667 5.923 4.038 0.00 0.00 H+0 HETATM 85 H UNK 0 1.304 6.482 2.966 0.00 0.00 H+0 HETATM 86 H UNK 0 1.599 8.137 3.491 0.00 0.00 H+0 HETATM 87 H UNK 0 3.601 8.366 2.132 0.00 0.00 H+0 HETATM 88 H UNK 0 1.568 9.084 1.047 0.00 0.00 H+0 HETATM 89 H UNK 0 2.891 6.912 -1.490 0.00 0.00 H+0 HETATM 90 H UNK 0 2.205 4.716 -2.092 0.00 0.00 H+0 HETATM 91 H UNK 0 0.978 5.969 -2.411 0.00 0.00 H+0 HETATM 92 H UNK 0 0.835 4.105 0.043 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.299 5.341 -0.451 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.169 3.247 -1.096 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.865 4.230 -2.524 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.293 1.037 -1.347 0.00 0.00 H+0 HETATM 97 H UNK 0 1.825 2.373 -5.625 0.00 0.00 H+0 HETATM 98 H UNK 0 1.761 -1.328 -3.725 0.00 0.00 H+0 HETATM 99 H UNK 0 0.469 -0.243 -3.322 0.00 0.00 H+0 HETATM 100 H UNK 0 2.234 -0.008 -2.697 0.00 0.00 H+0 HETATM 101 H UNK 0 2.624 0.758 -6.644 0.00 0.00 H+0 HETATM 102 H UNK 0 1.872 -0.827 -6.300 0.00 0.00 H+0 HETATM 103 H UNK 0 4.651 0.125 -5.431 0.00 0.00 H+0 HETATM 104 H UNK 0 4.159 -1.087 -6.616 0.00 0.00 H+0 HETATM 105 H UNK 0 5.854 -1.797 -5.101 0.00 0.00 H+0 HETATM 106 H UNK 0 6.894 -3.837 -4.492 0.00 0.00 H+0 HETATM 107 H UNK 0 6.843 -6.273 -4.993 0.00 0.00 H+0 HETATM 108 H UNK 0 6.016 -5.453 -6.316 0.00 0.00 H+0 HETATM 109 H UNK 0 4.843 -7.053 -4.280 0.00 0.00 H+0 HETATM 110 H UNK 0 4.986 -5.519 -2.903 0.00 0.00 H+0 HETATM 111 H UNK 0 7.475 -4.253 -2.359 0.00 0.00 H+0 HETATM 112 H UNK 0 5.372 -3.390 -1.276 0.00 0.00 H+0 HETATM 113 H UNK 0 3.233 -3.588 -1.367 0.00 0.00 H+0 HETATM 114 H UNK 0 6.441 -2.009 -2.851 0.00 0.00 H+0 HETATM 115 H UNK 0 4.054 -1.489 -1.734 0.00 0.00 H+0 HETATM 116 H UNK 0 3.313 4.708 0.186 0.00 0.00 H+0 HETATM 117 H UNK 0 0.892 -0.407 5.119 0.00 0.00 H+0 HETATM 118 H UNK 0 0.137 -0.162 6.686 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.449 -0.612 5.030 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.933 0.659 3.931 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.240 1.008 5.821 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.225 2.822 4.522 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.731 3.075 3.585 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.712 0.874 2.649 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.092 0.345 3.709 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.591 1.983 2.434 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.104 2.479 1.498 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.477 -0.349 0.896 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.314 -1.648 -0.476 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.554 0.072 -3.178 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.671 1.220 -2.425 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.361 0.557 -1.430 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.021 -2.068 -3.519 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.375 -2.953 -2.013 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.686 -1.728 -2.994 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.957 -2.409 -1.341 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.069 -4.241 -1.252 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.126 -5.599 0.351 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.729 -7.640 0.803 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.068 -7.533 -0.906 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.549 -5.947 1.312 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.485 -8.223 -0.716 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.463 -6.173 -0.270 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.915 -7.784 -2.622 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.637 -8.374 -2.679 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.485 -5.461 -2.468 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.966 -6.308 -4.640 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.904 3.360 4.922 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.829 4.238 6.536 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.115 4.636 5.300 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.766 1.199 7.577 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.612 2.532 8.365 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.922 2.793 7.831 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 43 CONECT 3 2 4 79 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 80 CONECT 8 6 9 81 82 CONECT 9 8 10 83 84 CONECT 10 9 11 85 86 CONECT 11 10 12 41 87 CONECT 12 11 13 88 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 40 89 CONECT 16 15 17 90 91 CONECT 17 16 18 92 93 CONECT 18 17 19 94 95 CONECT 19 18 20 21 CONECT 20 19 96 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 97 CONECT 24 23 25 26 CONECT 25 24 98 99 100 CONECT 26 24 27 101 102 CONECT 27 26 28 103 104 CONECT 28 27 29 CONECT 29 28 30 38 105 CONECT 30 29 31 CONECT 31 30 32 34 106 CONECT 32 31 33 107 108 CONECT 33 32 109 CONECT 34 31 35 36 110 CONECT 35 34 111 CONECT 36 34 37 38 112 CONECT 37 36 113 CONECT 38 36 39 29 114 CONECT 39 38 115 CONECT 40 15 41 116 CONECT 41 40 42 11 CONECT 42 41 CONECT 43 2 44 117 118 CONECT 44 43 45 119 120 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 73 121 CONECT 49 48 50 122 123 CONECT 50 49 51 124 125 CONECT 51 50 52 126 127 CONECT 52 51 53 54 CONECT 53 52 128 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 57 129 CONECT 57 56 58 59 CONECT 58 57 130 131 132 CONECT 59 57 60 133 134 CONECT 60 59 61 135 136 CONECT 61 60 62 CONECT 62 61 63 71 137 CONECT 63 62 64 CONECT 64 63 65 67 138 CONECT 65 64 66 139 140 CONECT 66 65 141 CONECT 67 64 68 69 142 CONECT 68 67 143 CONECT 69 67 70 71 144 CONECT 70 69 145 CONECT 71 69 72 62 146 CONECT 72 71 147 CONECT 73 48 74 75 CONECT 74 73 148 149 150 CONECT 75 73 151 152 153 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 7 CONECT 81 8 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 15 CONECT 90 16 CONECT 91 16 CONECT 92 17 CONECT 93 17 CONECT 94 18 CONECT 95 18 CONECT 96 20 CONECT 97 23 CONECT 98 25 CONECT 99 25 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 27 CONECT 104 27 CONECT 105 29 CONECT 106 31 CONECT 107 32 CONECT 108 32 CONECT 109 33 CONECT 110 34 CONECT 111 35 CONECT 112 36 CONECT 113 37 CONECT 114 38 CONECT 115 39 CONECT 116 40 CONECT 117 43 CONECT 118 43 CONECT 119 44 CONECT 120 44 CONECT 121 48 CONECT 122 49 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 51 CONECT 128 53 CONECT 129 56 CONECT 130 58 CONECT 131 58 CONECT 132 58 CONECT 133 59 CONECT 134 59 CONECT 135 60 CONECT 136 60 CONECT 137 62 CONECT 138 64 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 67 CONECT 143 68 CONECT 144 69 CONECT 145 70 CONECT 146 71 CONECT 147 72 CONECT 148 74 CONECT 149 74 CONECT 150 74 CONECT 151 75 CONECT 152 75 CONECT 153 75 MASTER 0 0 0 0 0 0 0 0 153 0 310 0 END SMILES for NP0013023 (Metachelin B)[H]ON(C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])C(=C(/[H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H] INCHI for NP0013023 (Metachelin B)InChI=1S/C47H78N6O22/c1-26(12-18-71-45(67)31(50(4)5)11-8-17-53(70)36(58)23-28(3)14-20-73-47-42(64)40(62)38(60)33(25-55)75-47)21-34(56)51(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-52(69)35(57)22-27(2)13-19-72-46-41(63)39(61)37(59)32(24-54)74-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)/b26-21+,27-22+,28-23+/t29-,30-,31-,32+,33+,37+,38+,39-,40-,41-,42-,46+,47+/m0/s1 3D Structure for NP0013023 (Metachelin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H78N6O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1079.1610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1078.51692 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3E)-4-[hydroxy({3-[(2S,5S)-5-{3-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]-3-methylbut-3-en-1-yl (2S)-2-(dimethylamino)-5-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3E)-4-[hydroxy({3-[(2S,5S)-5-{3-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl})carbamoyl]-3-methylbut-3-en-1-yl (2S)-2-(dimethylamino)-5-[(2E)-N-hydroxy-3-methyl-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-enamido]pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN(C)[C@@H](CCCN(O)C(=O)\C=C(/C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)OCC\C(C)=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)\C=C(/C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H78N6O22/c1-26(12-18-71-45(67)31(50(4)5)11-8-17-53(70)36(58)23-28(3)14-20-73-47-42(64)40(62)38(60)33(25-55)75-47)21-34(56)51(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-52(69)35(57)22-27(2)13-19-72-46-41(63)39(61)37(59)32(24-54)74-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)/b26-21+,27-22+,28-23+/t29-,30-,31-,32+,33+,37+,38+,39-,40-,41-,42-,46+,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UWLUBHNPXQOLDE-VPWXGSKNSA-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 | NPA016354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440418 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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