Showing NP-Card for Pleofungin D (NP0006986)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:54:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pleofungin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pleofungin D is found in Phoma. Based on a literature review very few articles have been published on Pleofungin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006986 (Pleofungin D)
Mrv1652307012119083D
172172 0 0 0 0 999 V2000
10.6028 1.2442 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5644 2.1574 0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1526 1.8766 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2279 2.8549 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 0.4397 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5117 -0.4397 -0.7054 N 0 0 2 0 0 0 0 0 0 0 0 0
8.4167 -0.2306 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 0.2389 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -0.0094 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 0.3049 0.8676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 0.1181 0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1142 1.1414 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 1.2877 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.7900 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 3.0609 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9673 3.5508 -0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7066 4.9795 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.7239 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 3.1635 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 3.0267 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 3.3942 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 4.4787 1.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9353 5.7855 0.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1106 7.0206 1.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3731 7.2221 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 8.2516 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 4.1948 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 3.6452 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 4.4110 1.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 4.0749 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7849 5.3558 -0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5790 5.0583 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 6.1591 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1459 7.4213 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1378 3.3747 -1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 1.6180 -0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 0.7724 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 1.0587 -0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4568 1.2523 -1.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8229 0.8382 -0.7649 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1700 -0.5633 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4182 1.7450 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 -0.2260 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 -0.2267 1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 -1.4199 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 -2.5614 -0.4885 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5842 -2.5795 -1.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3134 -1.5655 -2.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3521 -3.0719 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -2.3894 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -4.1413 -0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 -5.0693 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -4.4936 0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6952 -5.9106 1.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1922 -6.1428 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -6.2500 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 -4.1218 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -2.8720 1.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 -4.8468 0.9464 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 -5.9072 1.6640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5158 -7.2326 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -5.8900 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -7.0099 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -5.0700 1.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 -4.4826 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 -4.6814 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5299 -4.5885 -0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9657 -5.8371 -1.5058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3924 -5.5168 -2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -6.8884 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -3.3642 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 -3.4020 0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -2.2152 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -1.2950 1.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9761 -1.3244 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5293 0.2020 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6225 1.5929 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6709 1.2855 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6582 2.2239 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8388 3.1953 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1512 2.1526 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5432 3.0449 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3349 3.8463 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1538 2.5980 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0041 0.1382 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 -1.4314 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 -1.0975 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4412 -0.3042 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8730 0.6578 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 0.5029 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 0.1782 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 3.8542 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 3.5739 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 5.5314 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 5.0123 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 5.4169 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 3.3340 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 1.7741 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 2.4066 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 4.4585 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 5.7329 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 5.8349 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 7.1284 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 8.2299 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2212 7.1407 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 6.4832 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 8.0165 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 9.1199 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 8.2528 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1928 4.9484 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3946 3.6911 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 6.0059 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 4.2338 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 4.9374 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5223 5.9764 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7019 5.5344 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4205 6.3312 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 8.1679 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 7.8156 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0311 7.2759 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 -0.0076 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 1.3401 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 0.2587 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 1.8542 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1255 0.9468 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 2.3981 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4484 1.1465 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3843 -1.1226 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3934 -1.1134 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1666 -0.6506 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5043 1.4848 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3680 2.8018 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9843 1.4772 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 -1.5980 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 -3.4637 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6506 -2.7576 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -3.5260 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8712 -1.6163 -3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 -4.5873 -2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9847 -3.8073 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9117 -4.5364 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -6.0119 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -7.8184 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1197 -7.0526 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 -4.3117 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -5.2054 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5660 -3.4915 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 -5.4278 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 -3.7272 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3656 -4.3213 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -6.2591 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -6.3924 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -5.4109 -3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -4.5917 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 -7.2765 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -6.5467 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -7.7451 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 -1.2166 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -1.0782 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 -0.6067 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -2.3264 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0 0 0 0
12 13 2 0 0 0 0
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16 18 1 0 0 0 0
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M END
3D MOL for NP0006986 (Pleofungin D)
RDKit 3D
172172 0 0 0 0 0 0 0 0999 V2000
10.6028 1.2442 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5644 2.1574 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1526 1.8766 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2279 2.8549 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 0.4397 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5117 -0.4397 -0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4167 -0.2306 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 0.2389 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -0.0094 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 0.3049 0.8676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 0.1181 0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1142 1.1414 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 1.2877 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.7900 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 3.0609 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9673 3.5508 -0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7066 4.9795 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.7239 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 3.1635 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 3.0267 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 3.3942 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 4.4787 1.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9353 5.7855 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 7.0206 1.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3731 7.2221 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 8.2516 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 4.1948 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 3.6452 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 4.4110 1.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 4.0749 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7849 5.3558 -0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5790 5.0583 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 6.1591 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 7.4213 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 3.0362 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 3.3747 -1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 1.6180 -0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 0.7724 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 1.0587 -0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5752 -7.0099 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0010 -4.4826 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5293 0.2020 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6709 1.2855 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
15 19 1 0
19 20 2 0
19 21 1 0
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58 59 2 0
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18100 1 0
22101 1 1
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30112 1 1
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34120 1 0
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38122 1 0
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40126 1 0
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41128 1 6
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71168 1 0
75169 1 1
76170 1 0
76171 1 0
76172 1 0
M END
3D SDF for NP0006986 (Pleofungin D)
Mrv1652307012119083D
172172 0 0 0 0 999 V2000
10.6028 1.2442 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5644 2.1574 0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1526 1.8766 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2279 2.8549 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 0.4397 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5117 -0.4397 -0.7054 N 0 0 2 0 0 0 0 0 0 0 0 0
8.4167 -0.2306 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 0.2389 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -0.0094 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 0.3049 0.8676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 0.1181 0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1142 1.1414 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 1.2877 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.7900 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 3.0609 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9673 3.5508 -0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7066 4.9795 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.7239 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 3.1635 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 3.0267 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 3.3942 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 4.4787 1.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9353 5.7855 0.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1106 7.0206 1.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2747 -4.8468 0.9464 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 -5.9072 1.6640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5158 -7.2326 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -5.8900 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -7.0099 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -5.0700 1.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 -4.4826 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 -4.6814 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5299 -4.5885 -0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9657 -5.8371 -1.5058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3924 -5.5168 -2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -6.8884 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -3.3642 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 -3.4020 0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -2.2152 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -1.2950 1.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9761 -1.3244 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5293 0.2020 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6225 1.5929 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6709 1.2855 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6582 2.2239 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8388 3.1953 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1512 2.1526 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5432 3.0449 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3349 3.8463 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1538 2.5980 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0041 0.1382 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 -1.4314 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 -1.0975 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4412 -0.3042 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8730 0.6578 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 0.5029 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 0.1782 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 3.8542 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 3.5739 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 5.5314 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 5.0123 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 5.4169 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 3.3340 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 1.7741 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 2.4066 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 4.4585 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0947 5.8349 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 7.1284 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 8.2299 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2212 7.1407 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2804 9.1199 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4205 6.3312 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 8.1679 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 7.8156 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0311 7.2759 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 -0.0076 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 1.3401 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 0.2587 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 1.8542 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1255 0.9468 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 2.3981 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4484 1.1465 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3843 -1.1226 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3934 -1.1134 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1666 -0.6506 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5043 1.4848 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3680 2.8018 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9843 1.4772 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 -1.5980 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 -3.4637 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6506 -2.7576 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -3.5260 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8712 -1.6163 -3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6103 -5.9796 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1903 -6.6305 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 -5.6907 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 -5.7744 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1505 -7.2544 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -5.4740 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -6.2113 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 -4.5364 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -6.0119 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -7.8184 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 -7.8579 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 -7.0526 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 -4.3117 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -5.2054 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5660 -3.4915 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 -5.4278 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 -3.7272 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3656 -4.3213 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -6.2591 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -6.3924 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -5.4109 -3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -4.5917 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 -7.2765 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -6.5467 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -7.7451 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 -1.2166 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -1.0782 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 -0.6067 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -2.3264 0.4892 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 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 2 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
16 17 1 0 0 0 0
16 18 1 0 0 0 0
15 19 1 0 0 0 0
19 20 2 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
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24 26 1 0 0 0 0
22 27 1 0 0 0 0
27 28 2 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
31 33 1 0 0 0 0
33 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 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
39 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
54 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 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
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 11 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 6 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 1 0 0 0
6 87 1 0 0 0 0
7 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 6 0 0 0
15 93 1 1 0 0 0
16 94 1 1 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
18100 1 0 0 0 0
22101 1 1 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 1 0 0 0
25105 1 0 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
29111 1 0 0 0 0
30112 1 1 0 0 0
31113 1 6 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 1 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 6 0 0 0
42129 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
46135 1 0 0 0 0
47136 1 1 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 0 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
53142 1 0 0 0 0
54143 1 1 0 0 0
55144 1 6 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 1 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
66158 1 0 0 0 0
67159 1 6 0 0 0
68160 1 0 0 0 0
68161 1 0 0 0 0
69162 1 1 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
75169 1 1 0 0 0
76170 1 0 0 0 0
76171 1 0 0 0 0
76172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006986
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
> <INCHI_KEY>
GXFBCGGMHKXYFU-JSMYWGPYSA-N
> <FORMULA>
C54H96N8O14
> <MOLECULAR_WEIGHT>
1081.404
> <EXACT_MASS>
1080.704599803
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
119.43849180583061
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-bis(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexaazacyclooctacosan-27-yl]-3-methyl-2-(methylamino)pentanamide
> <ALOGPS_LOGP>
3.55
> <JCHEM_LOGP>
4.343222408333336
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.929140541740537
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.518098341596874
> <JCHEM_PKA_STRONGEST_BASIC>
9.22254073298298
> <JCHEM_POLAR_SURFACE_AREA>
288.49
> <JCHEM_REFRACTIVITY>
281.9582000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-2,17-diisopropyl-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-1,4,25-trioxa-7,10,13,16,19,22-hexaazacyclooctacosan-27-yl]-3-methyl-2-(methylamino)pentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006986 (Pleofungin D)
RDKit 3D
172172 0 0 0 0 0 0 0 0999 V2000
10.6028 1.2442 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5644 2.1574 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1526 1.8766 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2279 2.8549 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 0.4397 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5117 -0.4397 -0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4167 -0.2306 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 0.2389 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -0.0094 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 0.3049 0.8676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 0.1181 0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1142 1.1414 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 1.2877 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.7900 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 3.0609 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9673 3.5508 -0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7066 4.9795 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.7239 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 3.1635 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 3.0267 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 3.3942 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 4.4787 1.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9353 5.7855 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 7.0206 1.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3731 7.2221 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 8.2516 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 4.1948 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 3.6452 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 4.4110 1.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 4.0749 0.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7849 5.3558 -0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5790 5.0583 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 6.1591 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 7.4213 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 3.0362 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 3.3747 -1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 1.6180 -0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 0.7724 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 1.0587 -0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4568 1.2523 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8229 0.8382 -0.7649 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1700 -0.5633 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4182 1.7450 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 -0.2260 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 -0.2267 1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 -1.4199 0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 -2.5614 -0.4885 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5842 -2.5795 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3134 -1.5655 -2.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3521 -3.0719 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -2.3894 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -4.1413 -0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 -5.0693 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -4.4936 0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6952 -5.9106 1.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1922 -6.1428 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -6.2500 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 -4.1218 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -2.8720 1.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 -4.8468 0.9464 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 -5.9072 1.6640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5158 -7.2326 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -5.8900 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -7.0099 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -5.0700 1.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 -4.4826 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 -4.6814 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5299 -4.5885 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 -5.8371 -1.5058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3924 -5.5168 -2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -6.8884 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -3.3642 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 -3.4020 0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -2.2152 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -1.2950 1.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9761 -1.3244 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5293 0.2020 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6225 1.5929 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6709 1.2855 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6582 2.2239 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8388 3.1953 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1512 2.1526 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5432 3.0449 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3349 3.8463 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1538 2.5980 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0041 0.1382 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 -1.4314 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 -1.0975 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4412 -0.3042 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8730 0.6578 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 0.5029 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 0.1782 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 3.8542 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 3.5739 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 5.5314 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 5.0123 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 5.4169 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 3.3340 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 1.7741 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 2.4066 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 4.4585 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 5.7329 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 5.8349 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 7.1284 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 8.2299 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2212 7.1407 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 6.4832 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 8.0165 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 9.1199 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 8.2528 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1928 4.9484 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3946 3.6911 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 6.0059 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 4.2338 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 4.9374 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5223 5.9764 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6797 -2.3264 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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3 5 1 0
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15 16 1 0
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16 18 1 0
15 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
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22 27 1 0
27 28 2 0
27 29 1 0
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33 34 1 0
30 35 1 0
35 36 2 0
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76171 1 0
76172 1 0
M END
PDB for NP0006986 (Pleofungin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.603 1.244 -0.117 0.00 0.00 C+0 HETATM 2 C UNK 0 9.564 2.157 0.445 0.00 0.00 C+0 HETATM 3 C UNK 0 8.153 1.877 0.017 0.00 0.00 C+0 HETATM 4 C UNK 0 7.228 2.855 0.669 0.00 0.00 C+0 HETATM 5 C UNK 0 7.730 0.440 0.127 0.00 0.00 C+0 HETATM 6 N UNK 0 8.512 -0.440 -0.705 0.00 0.00 N+0 HETATM 7 C UNK 0 8.417 -0.231 -2.110 0.00 0.00 C+0 HETATM 8 C UNK 0 6.301 0.239 -0.133 0.00 0.00 C+0 HETATM 9 O UNK 0 5.933 -0.009 -1.310 0.00 0.00 O+0 HETATM 10 N UNK 0 5.298 0.305 0.868 0.00 0.00 N+0 HETATM 11 C UNK 0 3.890 0.118 0.633 0.00 0.00 C+0 HETATM 12 C UNK 0 3.114 1.141 1.377 0.00 0.00 C+0 HETATM 13 O UNK 0 3.568 1.288 2.583 0.00 0.00 O+0 HETATM 14 O UNK 0 2.095 1.790 0.832 0.00 0.00 O+0 HETATM 15 C UNK 0 1.797 3.061 0.398 0.00 0.00 C+0 HETATM 16 C UNK 0 2.967 3.551 -0.469 0.00 0.00 C+0 HETATM 17 C UNK 0 2.707 4.979 -0.941 0.00 0.00 C+0 HETATM 18 C UNK 0 3.164 2.724 -1.699 0.00 0.00 C+0 HETATM 19 C UNK 0 0.546 3.163 -0.406 0.00 0.00 C+0 HETATM 20 O UNK 0 0.662 3.027 -1.664 0.00 0.00 O+0 HETATM 21 O UNK 0 -0.720 3.394 0.113 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.999 4.479 1.031 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.935 5.785 0.330 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.111 7.021 1.111 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.373 7.222 1.865 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.004 8.252 0.168 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.285 4.195 1.718 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.115 3.645 2.873 0.00 0.00 O+0 HETATM 29 N UNK 0 -3.595 4.411 1.344 0.00 0.00 N+0 HETATM 30 C UNK 0 -4.369 4.075 0.185 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.785 5.356 -0.538 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.579 5.058 -1.796 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.758 6.159 0.333 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.146 7.421 -0.409 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.882 3.036 -0.702 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.138 3.375 -1.703 0.00 0.00 O+0 HETATM 37 N UNK 0 -4.126 1.618 -0.617 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.077 0.772 -1.140 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.369 1.059 -0.062 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.457 1.252 -1.056 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.823 0.838 -0.765 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.170 -0.563 -0.494 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.418 1.745 0.318 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.207 -0.226 0.616 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.813 -0.227 1.805 0.00 0.00 O+0 HETATM 46 N UNK 0 -4.595 -1.420 0.355 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.678 -2.561 -0.489 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.584 -2.579 -1.663 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.313 -1.565 -2.577 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.352 -3.072 -0.959 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.859 -2.389 -1.928 0.00 0.00 O+0 HETATM 52 N UNK 0 -2.616 -4.141 -0.508 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.999 -5.069 -1.484 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.319 -4.494 0.893 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.695 -5.911 1.087 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.192 -6.143 0.805 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.534 -6.250 2.570 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.913 -4.122 1.085 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.787 -2.872 1.448 0.00 0.00 O+0 HETATM 60 N UNK 0 0.275 -4.847 0.946 0.00 0.00 N+0 HETATM 61 C UNK 0 0.856 -5.907 1.664 0.00 0.00 C+0 HETATM 62 C UNK 0 0.516 -7.233 1.015 0.00 0.00 C+0 HETATM 63 C UNK 0 2.322 -5.890 1.889 0.00 0.00 C+0 HETATM 64 O UNK 0 2.575 -7.010 2.553 0.00 0.00 O+0 HETATM 65 N UNK 0 3.404 -5.070 1.609 0.00 0.00 N+0 HETATM 66 C UNK 0 4.001 -4.483 2.868 0.00 0.00 C+0 HETATM 67 C UNK 0 4.122 -4.681 0.446 0.00 0.00 C+0 HETATM 68 C UNK 0 3.530 -4.588 -0.886 0.00 0.00 C+0 HETATM 69 C UNK 0 2.966 -5.837 -1.506 0.00 0.00 C+0 HETATM 70 C UNK 0 2.392 -5.517 -2.899 0.00 0.00 C+0 HETATM 71 C UNK 0 4.019 -6.888 -1.754 0.00 0.00 C+0 HETATM 72 C UNK 0 4.853 -3.364 0.634 0.00 0.00 C+0 HETATM 73 O UNK 0 6.098 -3.402 0.931 0.00 0.00 O+0 HETATM 74 O UNK 0 4.210 -2.215 0.489 0.00 0.00 O+0 HETATM 75 C UNK 0 3.464 -1.295 1.143 0.00 0.00 C+0 HETATM 76 C UNK 0 1.976 -1.324 0.837 0.00 0.00 C+0 HETATM 77 H UNK 0 10.529 0.202 0.291 0.00 0.00 H+0 HETATM 78 H UNK 0 11.623 1.593 0.239 0.00 0.00 H+0 HETATM 79 H UNK 0 10.671 1.286 -1.215 0.00 0.00 H+0 HETATM 80 H UNK 0 9.658 2.224 1.565 0.00 0.00 H+0 HETATM 81 H UNK 0 9.839 3.195 0.064 0.00 0.00 H+0 HETATM 82 H UNK 0 8.151 2.153 -1.100 0.00 0.00 H+0 HETATM 83 H UNK 0 7.543 3.045 1.704 0.00 0.00 H+0 HETATM 84 H UNK 0 7.335 3.846 0.146 0.00 0.00 H+0 HETATM 85 H UNK 0 6.154 2.598 0.556 0.00 0.00 H+0 HETATM 86 H UNK 0 8.004 0.138 1.190 0.00 0.00 H+0 HETATM 87 H UNK 0 8.460 -1.431 -0.420 0.00 0.00 H+0 HETATM 88 H UNK 0 7.839 -1.097 -2.555 0.00 0.00 H+0 HETATM 89 H UNK 0 9.441 -0.304 -2.537 0.00 0.00 H+0 HETATM 90 H UNK 0 7.873 0.658 -2.409 0.00 0.00 H+0 HETATM 91 H UNK 0 5.622 0.503 1.841 0.00 0.00 H+0 HETATM 92 H UNK 0 3.655 0.178 -0.431 0.00 0.00 H+0 HETATM 93 H UNK 0 1.689 3.854 1.179 0.00 0.00 H+0 HETATM 94 H UNK 0 3.906 3.574 0.107 0.00 0.00 H+0 HETATM 95 H UNK 0 2.429 5.531 -0.011 0.00 0.00 H+0 HETATM 96 H UNK 0 1.908 5.012 -1.678 0.00 0.00 H+0 HETATM 97 H UNK 0 3.636 5.417 -1.362 0.00 0.00 H+0 HETATM 98 H UNK 0 2.941 3.334 -2.602 0.00 0.00 H+0 HETATM 99 H UNK 0 2.571 1.774 -1.703 0.00 0.00 H+0 HETATM 100 H UNK 0 4.222 2.407 -1.756 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.163 4.458 1.754 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.599 5.733 -0.579 0.00 0.00 H+0 HETATM 103 H UNK 0 0.095 5.835 -0.137 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.200 7.128 1.771 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.410 8.230 2.361 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.221 7.141 1.182 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.438 6.483 2.684 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.786 8.017 -0.611 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.280 9.120 0.758 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.029 8.253 -0.315 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.193 4.948 2.078 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.395 3.691 0.543 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.953 6.006 -0.791 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.160 4.234 -2.399 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.664 4.937 -1.569 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.522 5.976 -2.430 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.702 5.534 0.376 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.420 6.331 1.343 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.372 8.168 0.409 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.326 7.816 -1.021 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.031 7.276 -1.060 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.857 -0.008 -0.393 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.147 1.340 -1.393 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.389 0.259 -2.077 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.634 1.854 0.734 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.125 0.947 -2.099 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.501 2.398 -1.201 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.448 1.147 -1.690 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.384 -1.123 -1.459 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.393 -1.113 -0.003 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.167 -0.651 0.055 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.504 1.485 0.363 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.368 2.802 0.055 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.984 1.477 1.297 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.729 -1.598 1.057 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.074 -3.464 0.139 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.651 -2.758 -1.463 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.338 -3.526 -2.307 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.871 -1.616 -3.383 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.942 -4.587 -2.483 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.977 -5.271 -1.167 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.610 -5.980 -1.583 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.985 -3.807 1.497 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.190 -6.630 0.460 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.824 -5.691 1.591 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.513 -5.774 -0.160 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.396 -7.255 0.820 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.151 -7.254 2.750 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.936 -5.474 3.099 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.536 -6.211 3.100 0.00 0.00 H+0 HETATM 151 H UNK 0 0.912 -4.536 0.117 0.00 0.00 H+0 HETATM 152 H UNK 0 0.349 -6.012 2.703 0.00 0.00 H+0 HETATM 153 H UNK 0 1.459 -7.818 0.840 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.164 -7.858 1.595 0.00 0.00 H+0 HETATM 155 H UNK 0 0.120 -7.053 -0.025 0.00 0.00 H+0 HETATM 156 H UNK 0 5.092 -4.312 2.737 0.00 0.00 H+0 HETATM 157 H UNK 0 3.952 -5.205 3.700 0.00 0.00 H+0 HETATM 158 H UNK 0 3.566 -3.491 3.077 0.00 0.00 H+0 HETATM 159 H UNK 0 5.010 -5.428 0.281 0.00 0.00 H+0 HETATM 160 H UNK 0 2.837 -3.727 -1.043 0.00 0.00 H+0 HETATM 161 H UNK 0 4.366 -4.321 -1.626 0.00 0.00 H+0 HETATM 162 H UNK 0 2.207 -6.259 -0.873 0.00 0.00 H+0 HETATM 163 H UNK 0 1.788 -6.392 -3.177 0.00 0.00 H+0 HETATM 164 H UNK 0 3.256 -5.411 -3.590 0.00 0.00 H+0 HETATM 165 H UNK 0 1.787 -4.592 -2.856 0.00 0.00 H+0 HETATM 166 H UNK 0 4.458 -7.277 -0.812 0.00 0.00 H+0 HETATM 167 H UNK 0 4.791 -6.547 -2.471 0.00 0.00 H+0 HETATM 168 H UNK 0 3.502 -7.745 -2.237 0.00 0.00 H+0 HETATM 169 H UNK 0 3.547 -1.217 2.243 0.00 0.00 H+0 HETATM 170 H UNK 0 1.370 -1.078 1.739 0.00 0.00 H+0 HETATM 171 H UNK 0 1.674 -0.607 0.048 0.00 0.00 H+0 HETATM 172 H UNK 0 1.680 -2.326 0.489 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 80 81 CONECT 3 2 4 5 82 CONECT 4 3 83 84 85 CONECT 5 3 6 8 86 CONECT 6 5 7 87 CONECT 7 6 88 89 90 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 91 CONECT 11 10 12 75 92 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 19 93 CONECT 16 15 17 18 94 CONECT 17 16 95 96 97 CONECT 18 16 98 99 100 CONECT 19 15 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 27 101 CONECT 23 22 24 102 103 CONECT 24 23 25 26 104 CONECT 25 24 105 106 107 CONECT 26 24 108 109 110 CONECT 27 22 28 29 CONECT 28 27 CONECT 29 27 30 111 CONECT 30 29 31 35 112 CONECT 31 30 32 33 113 CONECT 32 31 114 115 116 CONECT 33 31 34 117 118 CONECT 34 33 119 120 121 CONECT 35 30 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 122 123 124 CONECT 39 37 40 44 125 CONECT 40 39 41 126 127 CONECT 41 40 42 43 128 CONECT 42 41 129 130 131 CONECT 43 41 132 133 134 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 135 CONECT 47 46 48 50 136 CONECT 48 47 49 137 138 CONECT 49 48 139 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 140 141 142 CONECT 54 52 55 58 143 CONECT 55 54 56 57 144 CONECT 56 55 145 146 147 CONECT 57 55 148 149 150 CONECT 58 54 59 60 CONECT 59 58 CONECT 60 58 61 151 CONECT 61 60 62 63 152 CONECT 62 61 153 154 155 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 156 157 158 CONECT 67 65 68 72 159 CONECT 68 67 69 160 161 CONECT 69 68 70 71 162 CONECT 70 69 163 164 165 CONECT 71 69 166 167 168 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 11 169 CONECT 76 75 170 171 172 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 7 CONECT 89 7 CONECT 90 7 CONECT 91 10 CONECT 92 11 CONECT 93 15 CONECT 94 16 CONECT 95 17 CONECT 96 17 CONECT 97 17 CONECT 98 18 CONECT 99 18 CONECT 100 18 CONECT 101 22 CONECT 102 23 CONECT 103 23 CONECT 104 24 CONECT 105 25 CONECT 106 25 CONECT 107 25 CONECT 108 26 CONECT 109 26 CONECT 110 26 CONECT 111 29 CONECT 112 30 CONECT 113 31 CONECT 114 32 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 34 CONECT 122 38 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 42 CONECT 131 42 CONECT 132 43 CONECT 133 43 CONECT 134 43 CONECT 135 46 CONECT 136 47 CONECT 137 48 CONECT 138 48 CONECT 139 49 CONECT 140 53 CONECT 141 53 CONECT 142 53 CONECT 143 54 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 57 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 62 CONECT 155 62 CONECT 156 66 CONECT 157 66 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 70 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 71 CONECT 169 75 CONECT 170 76 CONECT 171 76 CONECT 172 76 MASTER 0 0 0 0 0 0 0 0 172 0 344 0 END SMILES for NP0006986 (Pleofungin D)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006986 (Pleofungin D)InChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 3D Structure for NP0006986 (Pleofungin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H96N8O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1081.4040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1080.70460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-bis(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexaazacyclooctacosan-27-yl]-3-methyl-2-(methylamino)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-2,17-diisopropyl-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-1,4,25-trioxa-7,10,13,16,19,22-hexaazacyclooctacosan-27-yl]-3-methyl-2-(methylamino)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](OC1=O)C(C)C)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GXFBCGGMHKXYFU-JSMYWGPYSA-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 | NPA018803 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17226884 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16067307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
