Showing NP-Card for Paenilamicin B1 (NP0013136)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:35:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013136 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Paenilamicin B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Paenilamicin B1 is found in Paenibacillus and Paenibacillus larvae. Based on a literature review very few articles have been published on Paenilamicin B1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013136 (Paenilamicin B1)
Mrv1652307042106553D
160159 0 0 0 0 999 V2000
1.3850 -6.4892 8.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 -6.2360 6.7330 N 0 0 2 0 0 0 0 0 0 0 0 0
1.1698 -5.3101 5.9586 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7750 -5.0561 4.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8873 -6.2446 3.8256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5049 -6.2668 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -5.1484 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 -7.4366 1.5974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3844 -7.1059 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2176 -6.4183 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -6.4473 -0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6512 -6.0594 -1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4063 -7.1739 -2.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 -4.8817 -2.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7174 -4.6859 -3.7387 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0302 -4.4479 -3.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 -3.6107 -1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 -2.4362 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 -2.5068 -3.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -1.0676 -1.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9217 -0.1672 -2.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 1.0548 -2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 1.4733 -2.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 1.8118 -4.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7489 2.5254 -4.3251 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9857 1.8831 -4.3072 N 0 0 2 0 0 0 0 0 0 0 0 0
4.5225 1.4415 -3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 2.9100 -4.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 2.6660 -4.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 1.4575 -5.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 3.7025 -4.9845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9863 3.8396 -6.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 3.3996 -4.5701 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 4.4677 -4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 5.6553 -4.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 4.2919 -3.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8001 2.9985 -3.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4933 4.6796 -4.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7336 4.7209 -4.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1123 5.9479 -5.5760 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1509 6.3762 -6.6063 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3659 5.4502 -7.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7359 7.6897 -7.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4101 7.7069 -7.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3550 6.7638 -9.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9592 6.8902 -9.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9443 6.5496 -8.6915 N 0 0 1 0 0 0 0 0 0 0 0 0
2.7394 -0.8514 -0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1037 -1.3169 -0.7539 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4075 -0.7208 0.9518 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7429 -1.6558 1.8290 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3328 -2.0304 1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0749 -2.7051 0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 -3.0048 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 -2.6705 1.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8341 -3.6828 -0.7962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -4.2859 4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0758 -4.7322 4.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 -3.0953 5.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 -2.2868 5.6958 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0115 -1.0907 6.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 -0.3269 6.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 -0.6679 7.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 0.5356 7.9203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3258 0.6770 8.4647 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2000 0.6260 7.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0889 1.5413 6.4696 N 0 0 1 0 0 0 0 0 0 0 0 0
0.9874 1.4055 5.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6889 2.3885 4.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6691 2.1493 3.6495 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9133 3.1414 2.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1011 2.9968 1.5159 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5841 -5.6687 8.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -7.3933 8.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -6.6070 7.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -7.1613 6.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 -5.6267 5.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 -4.3538 6.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 -4.3302 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -7.1150 4.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -8.1160 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 -8.0642 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -8.0959 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -6.8155 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 -5.5252 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -7.1420 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 -5.9148 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 -7.8516 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 -5.0212 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1908 -3.9324 -4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 -5.6768 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 -3.8935 -4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -3.6965 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 -0.7556 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 -0.4881 -3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 1.1372 -5.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 3.2035 -5.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 3.3443 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 2.4805 -4.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 1.9473 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 0.3712 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 1.7795 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 3.8819 -3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 4.6893 -4.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 4.6108 -6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 2.8419 -6.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 4.1235 -6.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 2.3986 -4.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 4.9448 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 2.9611 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5652 3.8262 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4716 4.8526 -4.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 6.7595 -4.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1485 5.8341 -6.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1308 6.5364 -6.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0058 4.7281 -7.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4898 8.0370 -7.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6829 8.4201 -6.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 8.7722 -8.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 7.5112 -7.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0700 7.0416 -9.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 5.7019 -8.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 6.1270 -10.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 7.9088 -10.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 5.8803 -9.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 7.3823 -8.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 0.3275 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 -0.5907 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 -1.5134 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 0.2630 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -0.2948 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -2.5727 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -1.1971 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -1.1142 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -2.7025 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -3.3419 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7210 -1.7345 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 -3.2805 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -4.6710 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -2.7475 5.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 -2.9483 6.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -2.0483 4.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 -1.2576 7.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 0.3043 8.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1388 1.4240 7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 1.5873 9.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -0.1597 9.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -0.4198 7.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.5708 8.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 1.6232 6.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 1.5408 5.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 0.3561 4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 3.4023 4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 2.2271 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 2.2041 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 1.1222 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 2.9199 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8823 4.1467 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1333 2.0694 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 3.7461 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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8 9 1 0 0 0 0
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11 12 1 0 0 0 0
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51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 3 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
4 57 1 0 0 0 0
57 58 2 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 2 0 0 0 0
61 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
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 6 0 0 0
5 80 1 0 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
9 83 1 6 0 0 0
10 84 1 0 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
12 87 1 6 0 0 0
13 88 1 0 0 0 0
14 89 1 6 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 0 0 0 0
20 94 1 1 0 0 0
21 95 1 0 0 0 0
24 96 1 6 0 0 0
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36109 1 1 0 0 0
37110 1 0 0 0 0
38111 1 6 0 0 0
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72159 1 0 0 0 0
72160 1 0 0 0 0
M END
3D MOL for NP0013136 (Paenilamicin B1)
RDKit 3D
160159 0 0 0 0 0 0 0 0999 V2000
1.3850 -6.4892 8.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 -6.2360 6.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 -5.3101 5.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -5.0561 4.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8873 -6.2446 3.8256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5049 -6.2668 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -5.1484 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 -7.4366 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -7.1059 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2176 -6.4183 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -6.4473 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -6.0594 -1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4063 -7.1739 -2.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 -4.8817 -2.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7174 -4.6859 -3.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -4.4479 -3.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 -3.6107 -1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 -2.4362 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 -2.5068 -3.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -1.0676 -1.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9217 -0.1672 -2.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 1.0548 -2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 1.4733 -2.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 1.8118 -4.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7489 2.5254 -4.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 1.8831 -4.3072 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 1.4415 -3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 2.9100 -4.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 2.6660 -4.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 1.4575 -5.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 3.7025 -4.9845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9863 3.8396 -6.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 3.3996 -4.5701 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 4.4677 -4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 5.6553 -4.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 4.2919 -3.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.4933 4.6796 -4.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.1509 6.3762 -6.6063 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3550 6.7638 -9.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9443 6.5496 -8.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -0.8514 -0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1037 -1.3169 -0.7539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 -0.7208 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 -1.6558 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 -2.0304 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -2.7051 0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 -3.0048 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
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72159 1 0
72160 1 0
M END
3D SDF for NP0013136 (Paenilamicin B1)
Mrv1652307042106553D
160159 0 0 0 0 999 V2000
1.3850 -6.4892 8.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 -6.2360 6.7330 N 0 0 2 0 0 0 0 0 0 0 0 0
1.1698 -5.3101 5.9586 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3844 -7.1059 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7174 -4.6859 -3.7387 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0302 -4.4479 -3.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7394 -0.8514 -0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7026 0.5356 7.9203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3258 0.6770 8.4647 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2000 0.6260 7.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0889 1.5413 6.4696 N 0 0 1 0 0 0 0 0 0 0 0 0
0.9874 1.4055 5.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1011 2.9968 1.5159 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5841 -5.6687 8.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5305 1.9473 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2587 1.5873 9.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -0.1597 9.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -0.4198 7.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.5708 8.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 1.6232 6.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 1.5408 5.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 0.3561 4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 3.4023 4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 2.2271 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 2.2041 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 1.1222 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 2.9199 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8823 4.1467 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1333 2.0694 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 3.7461 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 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
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 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 1 0 0 0 0
20 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 3 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
4 57 1 0 0 0 0
57 58 2 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 2 0 0 0 0
61 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
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 6 0 0 0
5 80 1 0 0 0 0
8 81 1 0 0 0 0
8 82 1 0 0 0 0
9 83 1 6 0 0 0
10 84 1 0 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
12 87 1 6 0 0 0
13 88 1 0 0 0 0
14 89 1 6 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 0 0 0 0
20 94 1 1 0 0 0
21 95 1 0 0 0 0
24 96 1 6 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
26 99 1 0 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
28103 1 0 0 0 0
31104 1 1 0 0 0
32105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 0 0 0 0
36109 1 1 0 0 0
37110 1 0 0 0 0
38111 1 6 0 0 0
39112 1 0 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
41115 1 1 0 0 0
42116 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
45121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
48127 1 6 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
50130 1 0 0 0 0
50131 1 0 0 0 0
51132 1 0 0 0 0
51133 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
59140 1 0 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
63143 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013136
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])N([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H88N16O13/c1-25(55-42(72)37(67)33(64)18-26(61)10-4-5-12-44)38(68)57-30(22-50-3)40(70)59-36(28(46)11-8-16-53-43(47)48)41(71)58-31(24-60)32(63)19-27(62)20-34(65)56-29(21-49-2)39(69)54-23-35(66)52-17-9-15-51-14-7-6-13-45/h25-33,36-37,49-51,60-64,67H,4-24,44-46H2,1-3H3,(H,52,66)(H,54,69)(H,55,72)(H,56,65)(H,57,68)(H,58,71)(H,59,70)(H4,47,48,53)/t25-,26-,27+,28-,29+,30+,31+,32-,33+,36-,37-/m1/s1
> <INCHI_KEY>
BQTCONVHRFKHOI-CDNLDTHVSA-N
> <FORMULA>
C43H88N16O13
> <MOLECULAR_WEIGHT>
1037.276
> <EXACT_MASS>
1036.671676958
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
110.65655268193514
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,5R)-9-amino-N-[(1R)-1-{[(1S)-1-{[(1R)-2-amino-1-{[(2S,3R,5S)-6-{[(1S)-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}ethyl]-2,3,5-trihydroxynonanamide
> <ALOGPS_LOGP>
-2.69
> <JCHEM_LOGP>
-12.328593657945516
> <ALOGPS_LOGS>
-3.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
7
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.164847592910801
> <JCHEM_PKA_STRONGEST_BASIC>
11.478508486688872
> <JCHEM_POLAR_SURFACE_AREA>
503.6299999999998
> <JCHEM_REFRACTIVITY>
263.6644
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5R)-9-amino-N-[(1R)-1-{[(1S)-1-{[(1R)-2-amino-1-{[(2S,3R,5S)-6-{[(1S)-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}ethyl]-2,3,5-trihydroxynonanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013136 (Paenilamicin B1)
RDKit 3D
160159 0 0 0 0 0 0 0 0999 V2000
1.3850 -6.4892 8.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 -6.2360 6.7330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 -5.3101 5.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -5.0561 4.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8873 -6.2446 3.8256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5049 -6.2668 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 -5.1484 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 -7.4366 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -7.1059 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2176 -6.4183 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -6.4473 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -6.0594 -1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4063 -7.1739 -2.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 -4.8817 -2.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7174 -4.6859 -3.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -4.4479 -3.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 -3.6107 -1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 -2.4362 -2.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 -2.5068 -3.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -1.0676 -1.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9217 -0.1672 -2.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 1.0548 -2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 1.4733 -2.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 1.8118 -4.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7489 2.5254 -4.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 1.8831 -4.3072 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 1.4415 -3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 2.9100 -4.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 2.6660 -4.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 1.4575 -5.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 3.7025 -4.9845 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9863 3.8396 -6.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 3.3996 -4.5701 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 4.4677 -4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 5.6553 -4.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 4.2919 -3.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8001 2.9985 -3.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4933 4.6796 -4.9026 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7336 4.7209 -4.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1123 5.9479 -5.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1509 6.3762 -6.6063 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3659 5.4502 -7.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7359 7.6897 -7.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 7.7069 -7.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 6.7638 -9.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 6.8902 -9.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 6.5496 -8.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -0.8514 -0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1037 -1.3169 -0.7539 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 -0.7208 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 -1.6558 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 -2.0304 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -2.7051 0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 -3.0048 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 -2.6705 1.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8341 -3.6828 -0.7962 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -4.2859 4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0758 -4.7322 4.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 -3.0953 5.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 -2.2868 5.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 -1.0907 6.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 -0.3269 6.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 -0.6679 7.1424 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 0.5356 7.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 0.6770 8.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 0.6260 7.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 1.5413 6.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 1.4055 5.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 2.3885 4.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 2.1493 3.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 3.1414 2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1011 2.9968 1.5159 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -5.6687 8.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -7.3933 8.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -6.6070 7.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -7.1613 6.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 -5.6267 5.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 -4.3538 6.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 -4.3302 4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -7.1150 4.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -8.1160 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 -8.0642 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -8.0959 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 -6.8155 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 -5.5252 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -7.1420 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 -5.9148 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1177 -7.8516 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 -5.0212 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1908 -3.9324 -4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 -5.6768 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4272 -3.8935 -4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -3.6965 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 -0.7556 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 -0.4881 -3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 1.1372 -5.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 3.2035 -5.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 3.3443 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 2.4805 -4.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 1.9473 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 0.3712 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 1.7795 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 3.8819 -3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 4.6893 -4.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 4.6108 -6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 2.8419 -6.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 4.1235 -6.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 2.3986 -4.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 4.9448 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 2.9611 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5652 3.8262 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4716 4.8526 -4.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 6.7595 -4.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1485 5.8341 -6.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1308 6.5364 -6.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0058 4.7281 -7.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4898 8.0370 -7.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6829 8.4201 -6.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 8.7722 -8.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 7.5112 -7.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0700 7.0416 -9.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 5.7019 -8.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 6.1270 -10.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 7.9088 -10.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 5.8803 -9.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 7.3823 -8.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 0.3275 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 -0.5907 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 -1.5134 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 0.2630 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -0.2948 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -2.5727 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -1.1971 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -1.1142 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -2.7025 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -3.3419 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7210 -1.7345 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 -3.2805 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -4.6710 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -2.7475 5.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 -2.9483 6.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -2.0483 4.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 -1.2576 7.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 0.3043 8.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1388 1.4240 7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 1.5873 9.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -0.1597 9.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -0.4198 7.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.5708 8.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 1.6232 6.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 1.5408 5.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 0.3561 4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 3.4023 4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 2.2271 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 2.2041 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 1.1222 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 2.9199 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8823 4.1467 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1333 2.0694 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 3.7461 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
24 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
20 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 3
54 55 1 0
54 56 1 0
4 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
3 77 1 0
3 78 1 0
4 79 1 6
5 80 1 0
8 81 1 0
8 82 1 0
9 83 1 6
10 84 1 0
11 85 1 0
11 86 1 0
12 87 1 6
13 88 1 0
14 89 1 6
15 90 1 0
15 91 1 0
16 92 1 0
17 93 1 0
20 94 1 1
21 95 1 0
24 96 1 6
25 97 1 0
25 98 1 0
26 99 1 0
27100 1 0
27101 1 0
27102 1 0
28103 1 0
31104 1 1
32105 1 0
32106 1 0
32107 1 0
33108 1 0
36109 1 1
37110 1 0
38111 1 6
39112 1 0
40113 1 0
40114 1 0
41115 1 1
42116 1 0
43117 1 0
43118 1 0
44119 1 0
44120 1 0
45121 1 0
45122 1 0
46123 1 0
46124 1 0
47125 1 0
47126 1 0
48127 1 6
49128 1 0
49129 1 0
50130 1 0
50131 1 0
51132 1 0
51133 1 0
52134 1 0
52135 1 0
55136 1 0
55137 1 0
56138 1 0
56139 1 0
59140 1 0
60141 1 0
60142 1 0
63143 1 0
64144 1 0
64145 1 0
65146 1 0
65147 1 0
66148 1 0
66149 1 0
67150 1 0
68151 1 0
68152 1 0
69153 1 0
69154 1 0
70155 1 0
70156 1 0
71157 1 0
71158 1 0
72159 1 0
72160 1 0
M END
PDB for NP0013136 (Paenilamicin B1)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 1.385 -6.489 8.047 0.00 0.00 C+0 HETATM 2 N UNK 0 1.984 -6.236 6.733 0.00 0.00 N+0 HETATM 3 C UNK 0 1.170 -5.310 5.959 0.00 0.00 C+0 HETATM 4 C UNK 0 1.775 -5.056 4.598 0.00 0.00 C+0 HETATM 5 N UNK 0 1.887 -6.245 3.826 0.00 0.00 N+0 HETATM 6 C UNK 0 1.505 -6.267 2.471 0.00 0.00 C+0 HETATM 7 O UNK 0 1.089 -5.148 1.975 0.00 0.00 O+0 HETATM 8 C UNK 0 1.536 -7.437 1.597 0.00 0.00 C+0 HETATM 9 C UNK 0 1.384 -7.106 0.128 0.00 0.00 C+0 HETATM 10 O UNK 0 0.218 -6.418 -0.066 0.00 0.00 O+0 HETATM 11 C UNK 0 2.618 -6.447 -0.364 0.00 0.00 C+0 HETATM 12 C UNK 0 2.651 -6.059 -1.795 0.00 0.00 C+0 HETATM 13 O UNK 0 2.406 -7.174 -2.626 0.00 0.00 O+0 HETATM 14 C UNK 0 2.001 -4.882 -2.312 0.00 0.00 C+0 HETATM 15 C UNK 0 2.717 -4.686 -3.739 0.00 0.00 C+0 HETATM 16 O UNK 0 4.030 -4.448 -3.446 0.00 0.00 O+0 HETATM 17 N UNK 0 2.238 -3.611 -1.624 0.00 0.00 N+0 HETATM 18 C UNK 0 1.633 -2.436 -2.058 0.00 0.00 C+0 HETATM 19 O UNK 0 0.835 -2.507 -3.055 0.00 0.00 O+0 HETATM 20 C UNK 0 1.790 -1.068 -1.538 0.00 0.00 C+0 HETATM 21 N UNK 0 1.922 -0.167 -2.709 0.00 0.00 N+0 HETATM 22 C UNK 0 1.251 1.055 -2.885 0.00 0.00 C+0 HETATM 23 O UNK 0 0.479 1.473 -2.005 0.00 0.00 O+0 HETATM 24 C UNK 0 1.466 1.812 -4.124 0.00 0.00 C+0 HETATM 25 C UNK 0 2.749 2.525 -4.325 0.00 0.00 C+0 HETATM 26 N UNK 0 3.986 1.883 -4.307 0.00 0.00 N+0 HETATM 27 C UNK 0 4.523 1.442 -3.068 0.00 0.00 C+0 HETATM 28 N UNK 0 0.456 2.910 -4.246 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.820 2.666 -4.786 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.087 1.458 -5.113 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.807 3.703 -4.984 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.986 3.840 -6.553 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.176 3.400 -4.570 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.077 4.468 -4.288 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.649 5.655 -4.422 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.446 4.292 -3.858 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.800 2.999 -3.470 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.493 4.680 -4.903 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.734 4.721 -4.305 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.112 5.948 -5.576 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.151 6.376 -6.606 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.366 5.450 -7.591 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.736 7.690 -7.178 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.410 7.707 -7.864 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.355 6.764 -9.028 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.959 6.890 -9.656 0.00 0.00 C+0 HETATM 47 N UNK 0 -2.944 6.550 -8.691 0.00 0.00 N+0 HETATM 48 C UNK 0 2.739 -0.851 -0.453 0.00 0.00 C+0 HETATM 49 N UNK 0 4.104 -1.317 -0.754 0.00 0.00 N+0 HETATM 50 C UNK 0 2.408 -0.721 0.952 0.00 0.00 C+0 HETATM 51 C UNK 0 1.743 -1.656 1.829 0.00 0.00 C+0 HETATM 52 C UNK 0 0.333 -2.030 1.651 0.00 0.00 C+0 HETATM 53 N UNK 0 -0.075 -2.705 0.469 0.00 0.00 N+0 HETATM 54 C UNK 0 -1.329 -3.005 0.355 0.00 0.00 C+0 HETATM 55 N UNK 0 -2.258 -2.671 1.374 0.00 0.00 N+0 HETATM 56 N UNK 0 -1.834 -3.683 -0.796 0.00 0.00 N+0 HETATM 57 C UNK 0 3.051 -4.286 4.760 0.00 0.00 C+0 HETATM 58 O UNK 0 4.076 -4.732 4.226 0.00 0.00 O+0 HETATM 59 N UNK 0 3.060 -3.095 5.495 0.00 0.00 N+0 HETATM 60 C UNK 0 4.224 -2.287 5.696 0.00 0.00 C+0 HETATM 61 C UNK 0 4.011 -1.091 6.512 0.00 0.00 C+0 HETATM 62 O UNK 0 5.037 -0.327 6.669 0.00 0.00 O+0 HETATM 63 N UNK 0 2.839 -0.668 7.142 0.00 0.00 N+0 HETATM 64 C UNK 0 2.703 0.536 7.920 0.00 0.00 C+0 HETATM 65 C UNK 0 1.326 0.677 8.465 0.00 0.00 C+0 HETATM 66 C UNK 0 0.200 0.626 7.519 0.00 0.00 C+0 HETATM 67 N UNK 0 0.089 1.541 6.470 0.00 0.00 N+0 HETATM 68 C UNK 0 0.987 1.406 5.408 0.00 0.00 C+0 HETATM 69 C UNK 0 0.689 2.389 4.263 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.669 2.149 3.650 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.913 3.141 2.520 0.00 0.00 C+0 HETATM 72 N UNK 0 0.101 2.997 1.516 0.00 0.00 N+0 HETATM 73 H UNK 0 1.584 -5.669 8.760 0.00 0.00 H+0 HETATM 74 H UNK 0 1.853 -7.393 8.476 0.00 0.00 H+0 HETATM 75 H UNK 0 0.274 -6.607 7.937 0.00 0.00 H+0 HETATM 76 H UNK 0 1.953 -7.161 6.245 0.00 0.00 H+0 HETATM 77 H UNK 0 0.105 -5.627 5.890 0.00 0.00 H+0 HETATM 78 H UNK 0 1.151 -4.354 6.512 0.00 0.00 H+0 HETATM 79 H UNK 0 1.103 -4.330 4.063 0.00 0.00 H+0 HETATM 80 H UNK 0 2.259 -7.115 4.253 0.00 0.00 H+0 HETATM 81 H UNK 0 2.405 -8.116 1.777 0.00 0.00 H+0 HETATM 82 H UNK 0 0.632 -8.064 1.846 0.00 0.00 H+0 HETATM 83 H UNK 0 1.282 -8.096 -0.448 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.356 -6.816 -0.784 0.00 0.00 H+0 HETATM 85 H UNK 0 2.763 -5.525 0.243 0.00 0.00 H+0 HETATM 86 H UNK 0 3.477 -7.142 -0.109 0.00 0.00 H+0 HETATM 87 H UNK 0 3.800 -5.915 -1.993 0.00 0.00 H+0 HETATM 88 H UNK 0 3.118 -7.852 -2.392 0.00 0.00 H+0 HETATM 89 H UNK 0 0.974 -5.021 -2.647 0.00 0.00 H+0 HETATM 90 H UNK 0 2.191 -3.932 -4.296 0.00 0.00 H+0 HETATM 91 H UNK 0 2.566 -5.677 -4.202 0.00 0.00 H+0 HETATM 92 H UNK 0 4.427 -3.894 -4.156 0.00 0.00 H+0 HETATM 93 H UNK 0 2.890 -3.696 -0.807 0.00 0.00 H+0 HETATM 94 H UNK 0 0.809 -0.756 -1.120 0.00 0.00 H+0 HETATM 95 H UNK 0 2.557 -0.488 -3.505 0.00 0.00 H+0 HETATM 96 H UNK 0 1.277 1.137 -5.019 0.00 0.00 H+0 HETATM 97 H UNK 0 2.681 3.204 -5.251 0.00 0.00 H+0 HETATM 98 H UNK 0 2.755 3.344 -3.504 0.00 0.00 H+0 HETATM 99 H UNK 0 4.692 2.481 -4.799 0.00 0.00 H+0 HETATM 100 H UNK 0 5.531 1.947 -2.894 0.00 0.00 H+0 HETATM 101 H UNK 0 4.700 0.371 -3.080 0.00 0.00 H+0 HETATM 102 H UNK 0 3.928 1.780 -2.187 0.00 0.00 H+0 HETATM 103 H UNK 0 0.679 3.882 -3.934 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.478 4.689 -4.670 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.726 4.611 -6.754 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.267 2.842 -6.938 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.005 4.123 -6.964 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.432 2.399 -4.500 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.630 4.945 -2.944 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.985 2.961 -2.505 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.565 3.826 -5.648 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.472 4.853 -4.964 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.971 6.760 -4.857 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.149 5.834 -6.147 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.131 6.536 -6.077 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.006 4.728 -7.305 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.490 8.037 -7.922 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.683 8.420 -6.335 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.256 8.772 -8.210 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.566 7.511 -7.167 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.070 7.042 -9.813 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.439 5.702 -8.739 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.952 6.127 -10.472 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.797 7.909 -10.004 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.264 5.880 -9.087 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.538 7.382 -8.221 0.00 0.00 H+0 HETATM 127 H UNK 0 2.988 0.328 -0.677 0.00 0.00 H+0 HETATM 128 H UNK 0 4.787 -0.591 -0.514 0.00 0.00 H+0 HETATM 129 H UNK 0 4.136 -1.513 -1.758 0.00 0.00 H+0 HETATM 130 H UNK 0 1.760 0.263 1.019 0.00 0.00 H+0 HETATM 131 H UNK 0 3.362 -0.295 1.486 0.00 0.00 H+0 HETATM 132 H UNK 0 2.402 -2.573 1.999 0.00 0.00 H+0 HETATM 133 H UNK 0 1.800 -1.197 2.887 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.348 -1.114 1.835 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.031 -2.703 2.511 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.463 -3.342 2.125 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.721 -1.734 1.340 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.904 -3.281 -1.743 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.152 -4.671 -0.621 0.00 0.00 H+0 HETATM 140 H UNK 0 2.161 -2.748 5.936 0.00 0.00 H+0 HETATM 141 H UNK 0 4.997 -2.948 6.200 0.00 0.00 H+0 HETATM 142 H UNK 0 4.733 -2.048 4.711 0.00 0.00 H+0 HETATM 143 H UNK 0 1.986 -1.258 7.062 0.00 0.00 H+0 HETATM 144 H UNK 0 3.337 0.304 8.871 0.00 0.00 H+0 HETATM 145 H UNK 0 3.139 1.424 7.487 0.00 0.00 H+0 HETATM 146 H UNK 0 1.259 1.587 9.147 0.00 0.00 H+0 HETATM 147 H UNK 0 1.139 -0.160 9.235 0.00 0.00 H+0 HETATM 148 H UNK 0 0.189 -0.420 7.025 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.786 0.571 8.121 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.889 1.623 6.150 0.00 0.00 H+0 HETATM 151 H UNK 0 2.036 1.541 5.651 0.00 0.00 H+0 HETATM 152 H UNK 0 0.886 0.356 4.977 0.00 0.00 H+0 HETATM 153 H UNK 0 0.731 3.402 4.713 0.00 0.00 H+0 HETATM 154 H UNK 0 1.460 2.227 3.513 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.506 2.204 4.346 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.643 1.122 3.199 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.900 2.920 2.048 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.882 4.147 2.967 0.00 0.00 H+0 HETATM 159 H UNK 0 0.133 2.069 1.066 0.00 0.00 H+0 HETATM 160 H UNK 0 0.143 3.746 0.824 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 CONECT 3 2 4 77 78 CONECT 4 3 5 57 79 CONECT 5 4 6 80 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 81 82 CONECT 9 8 10 11 83 CONECT 10 9 84 CONECT 11 9 12 85 86 CONECT 12 11 13 14 87 CONECT 13 12 88 CONECT 14 12 15 17 89 CONECT 15 14 16 90 91 CONECT 16 15 92 CONECT 17 14 18 93 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 48 94 CONECT 21 20 22 95 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 96 CONECT 25 24 26 97 98 CONECT 26 25 27 99 CONECT 27 26 100 101 102 CONECT 28 24 29 103 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 104 CONECT 32 31 105 106 107 CONECT 33 31 34 108 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 109 CONECT 37 36 110 CONECT 38 36 39 40 111 CONECT 39 38 112 CONECT 40 38 41 113 114 CONECT 41 40 42 43 115 CONECT 42 41 116 CONECT 43 41 44 117 118 CONECT 44 43 45 119 120 CONECT 45 44 46 121 122 CONECT 46 45 47 123 124 CONECT 47 46 125 126 CONECT 48 20 49 50 127 CONECT 49 48 128 129 CONECT 50 48 51 130 131 CONECT 51 50 52 132 133 CONECT 52 51 53 134 135 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 136 137 CONECT 56 54 138 139 CONECT 57 4 58 59 CONECT 58 57 CONECT 59 57 60 140 CONECT 60 59 61 141 142 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 143 CONECT 64 63 65 144 145 CONECT 65 64 66 146 147 CONECT 66 65 67 148 149 CONECT 67 66 68 150 CONECT 68 67 69 151 152 CONECT 69 68 70 153 154 CONECT 70 69 71 155 156 CONECT 71 70 72 157 158 CONECT 72 71 159 160 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 3 CONECT 78 3 CONECT 79 4 CONECT 80 5 CONECT 81 8 CONECT 82 8 CONECT 83 9 CONECT 84 10 CONECT 85 11 CONECT 86 11 CONECT 87 12 CONECT 88 13 CONECT 89 14 CONECT 90 15 CONECT 91 15 CONECT 92 16 CONECT 93 17 CONECT 94 20 CONECT 95 21 CONECT 96 24 CONECT 97 25 CONECT 98 25 CONECT 99 26 CONECT 100 27 CONECT 101 27 CONECT 102 27 CONECT 103 28 CONECT 104 31 CONECT 105 32 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 36 CONECT 110 37 CONECT 111 38 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 43 CONECT 119 44 CONECT 120 44 CONECT 121 45 CONECT 122 45 CONECT 123 46 CONECT 124 46 CONECT 125 47 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 49 CONECT 130 50 CONECT 131 50 CONECT 132 51 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 55 CONECT 137 55 CONECT 138 56 CONECT 139 56 CONECT 140 59 CONECT 141 60 CONECT 142 60 CONECT 143 63 CONECT 144 64 CONECT 145 64 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 67 CONECT 151 68 CONECT 152 68 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 71 CONECT 158 71 CONECT 159 72 CONECT 160 72 MASTER 0 0 0 0 0 0 0 0 160 0 318 0 END SMILES for NP0013136 (Paenilamicin B1)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])N([H])C([H])([H])[H] INCHI for NP0013136 (Paenilamicin B1)InChI=1S/C43H88N16O13/c1-25(55-42(72)37(67)33(64)18-26(61)10-4-5-12-44)38(68)57-30(22-50-3)40(70)59-36(28(46)11-8-16-53-43(47)48)41(71)58-31(24-60)32(63)19-27(62)20-34(65)56-29(21-49-2)39(69)54-23-35(66)52-17-9-15-51-14-7-6-13-45/h25-33,36-37,49-51,60-64,67H,4-24,44-46H2,1-3H3,(H,52,66)(H,54,69)(H,55,72)(H,56,65)(H,57,68)(H,58,71)(H,59,70)(H4,47,48,53)/t25-,26-,27+,28-,29+,30+,31+,32-,33+,36-,37-/m1/s1 3D Structure for NP0013136 (Paenilamicin B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H88N16O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1037.2760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1036.67168 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,5R)-9-amino-N-[(1R)-1-{[(1S)-1-{[(1R)-2-amino-1-{[(2S,3R,5S)-6-{[(1S)-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}ethyl]-2,3,5-trihydroxynonanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,5R)-9-amino-N-[(1R)-1-{[(1S)-1-{[(1R)-2-amino-1-{[(2S,3R,5S)-6-{[(1S)-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}-1,3,5-trihydroxyhexan-2-yl]carbamoyl}-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(methylamino)ethyl]carbamoyl}ethyl]-2,3,5-trihydroxynonanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC[C@H](NC(=O)C[C@@H](O)C[C@@H](O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CNC)NC(=O)[C@@H](C)NC(=O)[C@H](O)[C@@H](O)C[C@H](O)CCCCN)[C@H](N)CCCN=C(N)N)C(=O)NCC(=O)NCCCNCCCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H88N16O13/c1-25(55-42(72)37(67)33(64)18-26(61)10-4-5-12-44)38(68)57-30(22-50-3)40(70)59-36(28(46)11-8-16-53-43(47)48)41(71)58-31(24-60)32(63)19-27(62)20-34(65)56-29(21-49-2)39(69)54-23-35(66)52-17-9-15-51-14-7-6-13-45/h25-33,36-37,49-51,60-64,67H,4-24,44-46H2,1-3H3,(H,52,66)(H,54,69)(H,55,72)(H,56,65)(H,57,68)(H,58,71)(H,59,70)(H4,47,48,53)/t25-,26-,27+,28-,29+,30+,31+,32-,33+,36-,37-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BQTCONVHRFKHOI-CDNLDTHVSA-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 | NPA024855 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
