Showing NP-Card for RHM4 (NP0008015)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:38:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:59:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | RHM4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | RHM4 is found in Acremonium sp. RHM4 was first documented in 2007 (PMID: 18820723). Based on a literature review very few articles have been published on RHM4. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008015 (RHM4)
Mrv1652307012119533D
172171 0 0 0 0 999 V2000
1.0650 1.5745 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 0.7443 -2.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4663 0.1145 -1.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3178 -0.8325 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -0.4632 -0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6147 -0.9396 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 -0.2038 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 0.9670 1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7847 -0.5987 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8990 -1.6913 2.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1772 -1.4554 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -3.0300 2.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4296 -3.4313 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 0.5369 2.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 1.3440 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7783 0.7607 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 -0.0756 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9643 1.5669 1.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4472 1.4153 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3619 0.4328 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8454 -0.3746 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 0.2591 -2.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3390 1.5023 -2.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5153 2.1422 -2.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7499 1.3639 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8829 0.4360 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 1.6196 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0358 0.8767 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.8455 -2.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6044 -1.8397 -3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5635 -2.9593 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6904 -1.7345 -3.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 2.9345 1.6272 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9158 3.0955 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4800 3.5112 1.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5178 2.6801 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -1.5401 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -2.4020 1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -2.0222 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -3.2720 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -1.6160 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3178 -1.6057 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 -2.6388 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -0.4736 0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 0.6719 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 -0.6274 1.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2789 0.0574 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4439 -0.5396 0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 1.0903 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 2.0232 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7999 1.2262 -1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7676 1.4615 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 2.5488 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9676 0.9347 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6327 -0.2088 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5259 1.5209 1.5658 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7315 2.3334 1.5531 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0552 1.9036 1.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2658 1.5000 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0705 3.0437 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5165 0.5118 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9922 0.7899 3.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9735 -0.7301 2.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9674 0.0916 -2.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2252 0.1946 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 -0.0388 -3.0534 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9893 -1.2208 -3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -0.3526 2.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5763 -0.5375 3.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 -1.1299 3.2808 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2584 -2.6101 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.7794 -1.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1268 -2.5504 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -3.0272 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 2.4091 -3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 0.9439 -4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 2.0246 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 1.3685 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 0.0006 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 1.0324 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -0.7004 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 -1.8660 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -0.6938 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 0.4189 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -1.8776 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -1.0427 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 -1.7250 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -2.4905 4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7943 -1.0466 4.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -0.9517 3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -3.1079 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 -3.8255 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 -4.5464 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4508 -3.0422 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9762 -3.0731 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 1.0677 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 1.3043 4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1446 2.4238 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7692 0.9093 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 2.0834 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8896 -0.0325 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5368 1.2779 -3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4975 2.2657 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2837 2.3686 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6625 3.1490 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8596 1.4577 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3343 0.6283 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9239 -0.0558 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4534 -0.9448 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7870 -3.2468 -4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4911 -2.7251 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0721 -3.8168 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 3.6466 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0118 3.6068 3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8333 3.6404 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0185 2.0921 3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5103 3.5074 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4747 4.5561 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 3.3780 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0377 2.1723 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9281 1.9162 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -3.1937 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 -3.2621 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -4.1618 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 -0.7145 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 1.4756 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 0.2718 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 1.1070 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 -1.7581 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 2.5887 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9293 2.8639 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6633 1.5902 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6624 2.1895 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2103 -0.0987 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4187 -0.5684 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9011 -1.0527 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7049 2.2874 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5224 3.3449 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8711 2.7207 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4677 1.0632 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4117 0.3978 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2702 1.9084 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4766 1.8590 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9716 2.8146 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6254 4.0112 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3675 3.0173 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4247 -1.2319 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -0.9028 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7951 -0.7250 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9670 0.3471 -4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8481 1.0590 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 -0.2417 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7393 0.8569 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1311 -2.1655 -3.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 -1.4080 -4.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8285 -1.1384 -4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 0.7434 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2615 0.3036 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0544 -1.4769 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5588 -0.5254 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -0.7708 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -0.7675 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8808 -2.9494 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 -3.0478 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -3.0216 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -3.6730 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -1.6660 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -2.3826 -3.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 -3.4892 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -3.0705 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -2.2649 -3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -3.9904 -3.0413 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
18 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
5 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
51 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
46 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
41 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 1 0 0 0
6 85 1 0 0 0 0
9 86 1 6 0 0 0
10 87 1 1 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
11 90 1 0 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
18 99 1 1 0 0 0
19100 1 0 0 0 0
22101 1 6 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
33113 1 6 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
36119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
41125 1 6 0 0 0
45126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
46129 1 1 0 0 0
50130 1 0 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
51133 1 6 0 0 0
55134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 1 0 0 0
57138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 1 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
60146 1 0 0 0 0
63147 1 0 0 0 0
64148 1 1 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
65151 1 0 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
68157 1 6 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 1 0 0 0
73167 1 0 0 0 0
73168 1 0 0 0 0
73169 1 0 0 0 0
74170 1 0 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
M END
3D MOL for NP0008015 (RHM4)
RDKit 3D
172171 0 0 0 0 0 0 0 0999 V2000
1.0650 1.5745 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 0.7443 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 0.1145 -1.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3178 -0.8325 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -0.4632 -0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6147 -0.9396 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 -0.2038 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 0.9670 1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7847 -0.5987 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8990 -1.6913 2.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1772 -1.4554 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -3.0300 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 -3.4313 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 0.5369 2.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 1.3440 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7783 0.7607 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 -0.0756 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9643 1.5669 1.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4472 1.4153 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3619 0.4328 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8454 -0.3746 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 0.2591 -2.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3390 1.5023 -2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5153 2.1422 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7499 1.3639 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8829 0.4360 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 1.6196 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0358 0.8767 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.8455 -2.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6044 -1.8397 -3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5635 -2.9593 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6904 -1.7345 -3.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 2.9345 1.6272 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9158 3.0955 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4800 3.5112 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5178 2.6801 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -1.5401 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -2.4020 1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -2.0222 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -3.2720 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -1.6160 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
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-13.0552 1.9036 1.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2130 0.0006 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.8596 1.4577 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4747 4.5561 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 3.3780 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0377 2.1723 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7049 2.2874 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5224 3.3449 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8711 2.7207 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4677 1.0632 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
9 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
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22 29 1 0
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18 33 1 0
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56 57 1 0
57 58 1 0
58 59 1 0
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56 61 1 0
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46 68 1 0
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41 72 1 0
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18 99 1 1
19100 1 0
22101 1 6
23102 1 0
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31110 1 0
31111 1 0
31112 1 0
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35117 1 0
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36119 1 0
36120 1 0
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40122 1 0
40123 1 0
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50130 1 0
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72166 1 1
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73168 1 0
73169 1 0
74170 1 0
74171 1 0
74172 1 0
M END
3D SDF for NP0008015 (RHM4)
Mrv1652307012119533D
172171 0 0 0 0 999 V2000
1.0650 1.5745 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 0.7443 -2.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4663 0.1145 -1.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3178 -0.8325 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -0.4632 -0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6147 -0.9396 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 -0.2038 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 0.9670 1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7847 -0.5987 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8990 -1.6913 2.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1772 -1.4554 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -3.0300 2.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4296 -3.4313 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 0.5369 2.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 1.3440 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7783 0.7607 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 -0.0756 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9643 1.5669 1.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4472 1.4153 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3619 0.4328 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8454 -0.3746 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 0.2591 -2.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3390 1.5023 -2.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5153 2.1422 -2.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7499 1.3639 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8829 0.4360 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 1.6196 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0358 0.8767 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.8455 -2.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6044 -1.8397 -3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5635 -2.9593 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6904 -1.7345 -3.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 2.9345 1.6272 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9158 3.0955 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4800 3.5112 1.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5178 2.6801 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -1.5401 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -2.4020 1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -2.0222 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -3.2720 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -1.6160 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3178 -1.6057 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 -2.6388 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -0.4736 0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 0.6719 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 -0.6274 1.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2789 0.0574 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4439 -0.5396 0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 1.0903 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 2.0232 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7999 1.2262 -1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7676 1.4615 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 2.5488 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9676 0.9347 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6327 -0.2088 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5259 1.5209 1.5658 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7315 2.3334 1.5531 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0552 1.9036 1.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2658 1.5000 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0705 3.0437 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5165 0.5118 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9922 0.7899 3.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9735 -0.7301 2.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9674 0.0916 -2.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2252 0.1946 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 -0.0388 -3.0534 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9893 -1.2208 -3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -0.3526 2.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5763 -0.5375 3.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 -1.1299 3.2808 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2584 -2.6101 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.7794 -1.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1268 -2.5504 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -3.0272 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 2.4091 -3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 0.9439 -4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 2.0246 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 1.3685 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 0.0006 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 1.0324 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -0.7004 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 -1.8660 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -0.6938 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 0.4189 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -1.8776 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -1.0427 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 -1.7250 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -2.4905 4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7943 -1.0466 4.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -0.9517 3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -3.1079 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 -3.8255 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 -4.5464 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4508 -3.0422 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9762 -3.0731 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 1.0677 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 1.3043 4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1446 2.4238 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7692 0.9093 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 2.0834 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8896 -0.0325 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5368 1.2779 -3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4975 2.2657 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2837 2.3686 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6625 3.1490 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8596 1.4577 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3343 0.6283 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9239 -0.0558 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4534 -0.9448 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7870 -3.2468 -4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4911 -2.7251 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0721 -3.8168 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 3.6466 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0118 3.6068 3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8333 3.6404 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0185 2.0921 3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5103 3.5074 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4747 4.5561 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 3.3780 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0377 2.1723 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9281 1.9162 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -3.1937 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 -3.2621 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -4.1618 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 -0.7145 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 1.4756 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 0.2718 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 1.1070 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 -1.7581 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 2.5887 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9293 2.8639 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6633 1.5902 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6624 2.1895 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2103 -0.0987 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4187 -0.5684 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9011 -1.0527 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7049 2.2874 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5224 3.3449 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8711 2.7207 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4677 1.0632 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4117 0.3978 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2702 1.9084 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4766 1.8590 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9716 2.8146 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6254 4.0112 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3675 3.0173 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4247 -1.2319 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 -0.9028 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7951 -0.7250 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9670 0.3471 -4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8481 1.0590 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 -0.2417 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7393 0.8569 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1311 -2.1655 -3.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 -1.4080 -4.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8285 -1.1384 -4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 0.7434 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2615 0.3036 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0544 -1.4769 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5588 -0.5254 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -0.7708 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -0.7675 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8808 -2.9494 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 -3.0478 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -3.0216 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -3.6730 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -1.6660 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -2.3826 -3.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 -3.4892 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -3.0705 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -2.2649 -3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -3.9904 -3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
3 5 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
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19 20 1 0 0 0 0
20 21 2 0 0 0 0
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22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
18 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
5 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
51 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
46 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
41 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 1 0 0 0
6 85 1 0 0 0 0
9 86 1 6 0 0 0
10 87 1 1 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
11 90 1 0 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
18 99 1 1 0 0 0
19100 1 0 0 0 0
22101 1 6 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
33113 1 6 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
36119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
41125 1 6 0 0 0
45126 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
46129 1 1 0 0 0
50130 1 0 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
51133 1 6 0 0 0
55134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 1 0 0 0
57138 1 0 0 0 0
57139 1 0 0 0 0
58140 1 1 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
60146 1 0 0 0 0
63147 1 0 0 0 0
64148 1 1 0 0 0
65149 1 0 0 0 0
65150 1 0 0 0 0
65151 1 0 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
67156 1 0 0 0 0
68157 1 6 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 1 0 0 0
73167 1 0 0 0 0
73168 1 0 0 0 0
73169 1 0 0 0 0
74170 1 0 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008015
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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])(C([H])([H])[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])(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/C54H98N8O12/c1-22-32(10)41(56-47(65)38(55-37(15)63)27-28-40(64)74-21)50(68)60(18)44(34(12)24-3)48(66)57-42(33(11)23-2)49(67)59(17)43(31(8)9)51(69)61(19)46(36(14)26-5)53(71)62(20)45(35(13)25-4)52(70)58(16)39(54(72)73)29-30(6)7/h30-36,38-39,41-46H,22-29H2,1-21H3,(H,55,63)(H,56,65)(H,57,66)(H,72,73)/t32-,33-,34-,35-,36-,38+,39-,41-,42-,43-,44-,45-,46-/m0/s1
> <INCHI_KEY>
UUFXBYSIAAYRFG-RZJKCRIBSA-N
> <FORMULA>
C54H98N8O12
> <MOLECULAR_WEIGHT>
1051.422
> <EXACT_MASS>
1050.730420628
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
119.26836451111527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2R)-2-acetamido-4-(methyl carboxy)butanamido]-N,3-dimethylpentanamido]-3-methylpentanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylpentanamido]-4-methylpentanoic acid
> <ALOGPS_LOGP>
4.17
> <JCHEM_LOGP>
5.1975507956666664
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.06079547376343
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.973408297883194
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6940559986382753
> <JCHEM_POLAR_SURFACE_AREA>
252.45000000000002
> <JCHEM_REFRACTIVITY>
281.71810000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.38e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2R)-2-acetamido-4-(methyl carboxy)butanamido]-N,3-dimethylpentanamido]-3-methylpentanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylpentanamido]-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008015 (RHM4)
RDKit 3D
172171 0 0 0 0 0 0 0 0999 V2000
1.0650 1.5745 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 0.7443 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 0.1145 -1.3684 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3178 -0.8325 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -0.4632 -0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6147 -0.9396 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 -0.2038 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 0.9670 1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7847 -0.5987 1.6810 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8990 -1.6913 2.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1772 -1.4554 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -3.0300 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 -3.4313 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 0.5369 2.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 1.3440 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7783 0.7607 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 -0.0756 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9643 1.5669 1.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4472 1.4153 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3619 0.4328 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8454 -0.3746 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8175 0.2591 -2.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3390 1.5023 -2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5153 2.1422 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7499 1.3639 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8829 0.4360 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 1.6196 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0358 0.8767 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.8455 -2.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6044 -1.8397 -3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5635 -2.9593 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6904 -1.7345 -3.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 2.9345 1.6272 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9158 3.0955 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4800 3.5112 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5178 2.6801 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -1.5401 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -2.4020 1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -2.0222 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -3.2720 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -1.6160 -0.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3178 -1.6057 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 -2.6388 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -0.4736 0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 0.6719 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 -0.6274 1.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2789 0.0574 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4439 -0.5396 0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 1.0903 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 2.0232 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7999 1.2262 -1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7676 1.4615 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 2.5488 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9676 0.9347 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6327 -0.2088 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5259 1.5209 1.5658 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7315 2.3334 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0552 1.9036 1.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2658 1.5000 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0705 3.0437 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5165 0.5118 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9922 0.7899 3.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9735 -0.7301 2.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9674 0.0916 -2.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2252 0.1946 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 -0.0388 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9893 -1.2208 -3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 -0.3526 2.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5763 -0.5375 3.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 -1.1299 3.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 -2.6101 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -2.7794 -1.8798 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1268 -2.5504 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -3.0272 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 2.4091 -3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 0.9439 -4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 2.0246 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 1.3685 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 0.0006 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 1.0324 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -0.7004 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 -1.8660 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -0.6938 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 0.4189 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -1.8776 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -1.0427 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 -1.7250 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -2.4905 4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7943 -1.0466 4.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -0.9517 3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -3.1079 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7605 -3.8255 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 -4.5464 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4508 -3.0422 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9762 -3.0731 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 1.0677 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9293 1.3043 4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1446 2.4238 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7692 0.9093 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 2.0834 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8896 -0.0325 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5368 1.2779 -3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4975 2.2657 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2837 2.3686 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6625 3.1490 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8596 1.4577 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3343 0.6283 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9239 -0.0558 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4534 -0.9448 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7870 -3.2468 -4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4911 -2.7251 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0721 -3.8168 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 3.6466 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0118 3.6068 3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8333 3.6404 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0185 2.0921 3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5103 3.5074 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4747 4.5561 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 3.3780 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0377 2.1723 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9281 1.9162 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9293 2.8639 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4187 -0.5684 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7049 2.2874 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7393 0.8569 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8285 -1.1384 -4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 0.7434 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2615 0.3036 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0544 -1.4769 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5588 -0.5254 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -0.7708 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -0.7675 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8808 -2.9494 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 -3.0478 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -3.0216 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -3.6730 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -1.6660 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -2.3826 -3.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 -3.4892 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -3.0705 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -2.2649 -3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -3.9904 -3.0413 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
9 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
22 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
18 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
5 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
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56 57 1 0
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61 62 2 0
61 63 1 0
51 64 1 0
64 65 1 0
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66 67 1 0
46 68 1 0
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70 71 1 0
41 72 1 0
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3 80 1 1
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9 86 1 6
10 87 1 1
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13 94 1 0
13 95 1 0
15 96 1 0
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22101 1 6
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28106 1 0
28107 1 0
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29109 1 0
31110 1 0
31111 1 0
31112 1 0
33113 1 6
34114 1 0
34115 1 0
34116 1 0
35117 1 0
35118 1 0
36119 1 0
36120 1 0
36121 1 0
40122 1 0
40123 1 0
40124 1 0
41125 1 6
45126 1 0
45127 1 0
45128 1 0
46129 1 1
50130 1 0
50131 1 0
50132 1 0
51133 1 6
55134 1 0
55135 1 0
55136 1 0
56137 1 1
57138 1 0
57139 1 0
58140 1 1
59141 1 0
59142 1 0
59143 1 0
60144 1 0
60145 1 0
60146 1 0
63147 1 0
64148 1 1
65149 1 0
65150 1 0
65151 1 0
66152 1 0
66153 1 0
67154 1 0
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68157 1 6
69158 1 0
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73167 1 0
73168 1 0
73169 1 0
74170 1 0
74171 1 0
74172 1 0
M END
PDB for NP0008015 (RHM4)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 1.065 1.575 -3.295 0.00 0.00 C+0 HETATM 2 C UNK 0 0.391 0.744 -2.163 0.00 0.00 C+0 HETATM 3 C UNK 0 1.466 0.115 -1.368 0.00 0.00 C+0 HETATM 4 C UNK 0 2.318 -0.833 -2.226 0.00 0.00 C+0 HETATM 5 C UNK 0 1.245 -0.463 -0.042 0.00 0.00 C+0 HETATM 6 N UNK 0 2.615 -0.940 0.424 0.00 0.00 N+0 HETATM 7 C UNK 0 3.469 -0.204 1.217 0.00 0.00 C+0 HETATM 8 O UNK 0 3.074 0.967 1.587 0.00 0.00 O+0 HETATM 9 C UNK 0 4.785 -0.599 1.681 0.00 0.00 C+0 HETATM 10 C UNK 0 4.899 -1.691 2.692 0.00 0.00 C+0 HETATM 11 C UNK 0 4.177 -1.455 3.987 0.00 0.00 C+0 HETATM 12 C UNK 0 4.564 -3.030 2.135 0.00 0.00 C+0 HETATM 13 C UNK 0 5.430 -3.431 0.964 0.00 0.00 C+0 HETATM 14 N UNK 0 5.673 0.537 2.049 0.00 0.00 N+0 HETATM 15 C UNK 0 5.300 1.344 3.173 0.00 0.00 C+0 HETATM 16 C UNK 0 6.778 0.761 1.249 0.00 0.00 C+0 HETATM 17 O UNK 0 6.716 -0.076 0.176 0.00 0.00 O+0 HETATM 18 C UNK 0 7.964 1.567 1.161 0.00 0.00 C+0 HETATM 19 N UNK 0 8.447 1.415 -0.239 0.00 0.00 N+0 HETATM 20 C UNK 0 9.362 0.433 -0.614 0.00 0.00 C+0 HETATM 21 O UNK 0 9.845 -0.375 0.251 0.00 0.00 O+0 HETATM 22 C UNK 0 9.818 0.259 -2.019 0.00 0.00 C+0 HETATM 23 C UNK 0 10.339 1.502 -2.635 0.00 0.00 C+0 HETATM 24 C UNK 0 11.515 2.142 -2.038 0.00 0.00 C+0 HETATM 25 C UNK 0 12.750 1.364 -2.149 0.00 0.00 C+0 HETATM 26 O UNK 0 12.883 0.436 -2.972 0.00 0.00 O+0 HETATM 27 O UNK 0 13.851 1.620 -1.333 0.00 0.00 O+0 HETATM 28 C UNK 0 15.036 0.877 -1.433 0.00 0.00 C+0 HETATM 29 N UNK 0 10.717 -0.846 -2.103 0.00 0.00 N+0 HETATM 30 C UNK 0 10.604 -1.840 -3.115 0.00 0.00 C+0 HETATM 31 C UNK 0 11.563 -2.959 -3.150 0.00 0.00 C+0 HETATM 32 O UNK 0 9.690 -1.734 -3.949 0.00 0.00 O+0 HETATM 33 C UNK 0 8.091 2.934 1.627 0.00 0.00 C+0 HETATM 34 C UNK 0 7.916 3.095 3.117 0.00 0.00 C+0 HETATM 35 C UNK 0 9.480 3.511 1.248 0.00 0.00 C+0 HETATM 36 C UNK 0 10.518 2.680 1.925 0.00 0.00 C+0 HETATM 37 C UNK 0 0.364 -1.540 0.282 0.00 0.00 C+0 HETATM 38 O UNK 0 0.986 -2.402 1.142 0.00 0.00 O+0 HETATM 39 N UNK 0 -0.903 -2.022 0.026 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.267 -3.272 0.789 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.974 -1.616 -0.837 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.318 -1.606 -0.219 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.058 -2.639 -0.284 0.00 0.00 O+0 HETATM 44 N UNK 0 -3.905 -0.474 0.485 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.034 0.672 0.559 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.194 -0.627 1.083 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.279 0.057 0.367 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.444 -0.540 0.678 0.00 0.00 O+0 HETATM 49 N UNK 0 -6.434 1.090 -0.497 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.450 2.023 -0.931 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.800 1.226 -1.173 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.768 1.462 -0.147 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.372 2.549 0.577 0.00 0.00 O+0 HETATM 54 N UNK 0 -9.968 0.935 0.346 0.00 0.00 N+0 HETATM 55 C UNK 0 -10.633 -0.209 -0.168 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.526 1.521 1.566 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.732 2.333 1.553 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.055 1.904 1.118 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.266 1.500 -0.297 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.070 3.044 1.402 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.517 0.512 2.670 0.00 0.00 C+0 HETATM 62 O UNK 0 -10.992 0.790 3.797 0.00 0.00 O+0 HETATM 63 O UNK 0 -9.973 -0.730 2.426 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.967 0.092 -2.092 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.225 0.195 -2.895 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.781 -0.039 -3.053 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.989 -1.221 -3.968 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.194 -0.353 2.548 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.576 -0.538 3.127 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.162 -1.130 3.281 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.258 -2.610 3.209 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.094 -2.779 -1.880 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.127 -2.550 -2.898 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.744 -3.027 -2.454 0.00 0.00 C+0 HETATM 75 H UNK 0 0.407 2.409 -3.594 0.00 0.00 H+0 HETATM 76 H UNK 0 1.240 0.944 -4.184 0.00 0.00 H+0 HETATM 77 H UNK 0 2.010 2.025 -2.922 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.306 1.369 -1.602 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.213 0.001 -2.757 0.00 0.00 H+0 HETATM 80 H UNK 0 2.185 1.032 -1.159 0.00 0.00 H+0 HETATM 81 H UNK 0 2.115 -0.700 -3.289 0.00 0.00 H+0 HETATM 82 H UNK 0 2.057 -1.866 -1.945 0.00 0.00 H+0 HETATM 83 H UNK 0 3.390 -0.694 -1.995 0.00 0.00 H+0 HETATM 84 H UNK 0 1.008 0.419 0.647 0.00 0.00 H+0 HETATM 85 H UNK 0 2.865 -1.878 0.073 0.00 0.00 H+0 HETATM 86 H UNK 0 5.292 -1.043 0.753 0.00 0.00 H+0 HETATM 87 H UNK 0 5.996 -1.725 2.986 0.00 0.00 H+0 HETATM 88 H UNK 0 3.878 -2.490 4.359 0.00 0.00 H+0 HETATM 89 H UNK 0 4.794 -1.047 4.794 0.00 0.00 H+0 HETATM 90 H UNK 0 3.194 -0.952 3.864 0.00 0.00 H+0 HETATM 91 H UNK 0 3.515 -3.108 1.862 0.00 0.00 H+0 HETATM 92 H UNK 0 4.761 -3.825 2.940 0.00 0.00 H+0 HETATM 93 H UNK 0 5.452 -4.546 0.925 0.00 0.00 H+0 HETATM 94 H UNK 0 6.451 -3.042 1.007 0.00 0.00 H+0 HETATM 95 H UNK 0 4.976 -3.073 0.006 0.00 0.00 H+0 HETATM 96 H UNK 0 4.271 1.068 3.553 0.00 0.00 H+0 HETATM 97 H UNK 0 5.929 1.304 4.050 0.00 0.00 H+0 HETATM 98 H UNK 0 5.145 2.424 2.884 0.00 0.00 H+0 HETATM 99 H UNK 0 8.769 0.909 1.736 0.00 0.00 H+0 HETATM 100 H UNK 0 8.063 2.083 -0.916 0.00 0.00 H+0 HETATM 101 H UNK 0 8.890 -0.033 -2.637 0.00 0.00 H+0 HETATM 102 H UNK 0 10.537 1.278 -3.724 0.00 0.00 H+0 HETATM 103 H UNK 0 9.498 2.266 -2.712 0.00 0.00 H+0 HETATM 104 H UNK 0 11.284 2.369 -0.958 0.00 0.00 H+0 HETATM 105 H UNK 0 11.662 3.149 -2.552 0.00 0.00 H+0 HETATM 106 H UNK 0 15.860 1.458 -1.884 0.00 0.00 H+0 HETATM 107 H UNK 0 15.334 0.628 -0.380 0.00 0.00 H+0 HETATM 108 H UNK 0 14.924 -0.056 -2.035 0.00 0.00 H+0 HETATM 109 H UNK 0 11.453 -0.945 -1.380 0.00 0.00 H+0 HETATM 110 H UNK 0 11.787 -3.247 -4.200 0.00 0.00 H+0 HETATM 111 H UNK 0 12.491 -2.725 -2.587 0.00 0.00 H+0 HETATM 112 H UNK 0 11.072 -3.817 -2.619 0.00 0.00 H+0 HETATM 113 H UNK 0 7.378 3.647 1.162 0.00 0.00 H+0 HETATM 114 H UNK 0 7.012 3.607 3.408 0.00 0.00 H+0 HETATM 115 H UNK 0 8.833 3.640 3.529 0.00 0.00 H+0 HETATM 116 H UNK 0 8.018 2.092 3.565 0.00 0.00 H+0 HETATM 117 H UNK 0 9.510 3.507 0.157 0.00 0.00 H+0 HETATM 118 H UNK 0 9.475 4.556 1.599 0.00 0.00 H+0 HETATM 119 H UNK 0 11.317 3.378 2.270 0.00 0.00 H+0 HETATM 120 H UNK 0 10.038 2.172 2.806 0.00 0.00 H+0 HETATM 121 H UNK 0 10.928 1.916 1.280 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.322 -3.194 1.090 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.702 -3.262 1.769 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.097 -4.162 0.205 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.776 -0.715 -1.367 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.392 1.476 1.227 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.095 0.272 1.074 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.753 1.107 -0.398 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.421 -1.758 0.967 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.963 2.589 -0.116 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.929 2.864 -1.546 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.663 1.590 -1.580 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.662 2.189 -1.769 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.210 -0.099 -1.077 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.419 -0.568 0.597 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.901 -1.053 -0.285 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.705 2.287 1.922 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.522 3.345 1.010 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.871 2.721 2.633 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.468 1.063 1.766 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.412 0.398 -0.382 0.00 0.00 H+0 HETATM 142 H UNK 0 -14.270 1.908 -0.659 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.477 1.859 -0.958 0.00 0.00 H+0 HETATM 144 H UNK 0 -14.972 2.815 0.803 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.625 4.011 1.114 0.00 0.00 H+0 HETATM 146 H UNK 0 -14.367 3.017 2.487 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.425 -1.232 3.139 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.980 -0.903 -1.561 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.795 -0.725 -2.845 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.967 0.347 -4.002 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.848 1.059 -2.576 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.875 -0.242 -2.473 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.739 0.857 -3.690 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.131 -2.166 -3.380 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.069 -1.408 -4.588 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.829 -1.138 -4.657 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.954 0.743 2.758 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.261 0.304 2.838 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.054 -1.477 2.806 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.559 -0.525 4.247 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.158 -0.771 2.921 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.189 -0.768 4.354 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.881 -2.949 4.080 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.700 -3.048 2.325 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.223 -3.022 3.354 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.383 -3.673 -1.268 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.781 -1.666 -2.758 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.619 -2.383 -3.889 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.725 -3.489 -3.049 0.00 0.00 H+0 HETATM 170 H UNK 0 0.040 -3.071 -1.637 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.391 -2.265 -3.172 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.712 -3.990 -3.041 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 5 80 CONECT 4 3 81 82 83 CONECT 5 3 6 37 84 CONECT 6 5 7 85 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 86 CONECT 10 9 11 12 87 CONECT 11 10 88 89 90 CONECT 12 10 13 91 92 CONECT 13 12 93 94 95 CONECT 14 9 15 16 CONECT 15 14 96 97 98 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 33 99 CONECT 19 18 20 100 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 29 101 CONECT 23 22 24 102 103 CONECT 24 23 25 104 105 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 106 107 108 CONECT 29 22 30 109 CONECT 30 29 31 32 CONECT 31 30 110 111 112 CONECT 32 30 CONECT 33 18 34 35 113 CONECT 34 33 114 115 116 CONECT 35 33 36 117 118 CONECT 36 35 119 120 121 CONECT 37 5 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 122 123 124 CONECT 41 39 42 72 125 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 126 127 128 CONECT 46 44 47 68 129 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 130 131 132 CONECT 51 49 52 64 133 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 134 135 136 CONECT 56 54 57 61 137 CONECT 57 56 58 138 139 CONECT 58 57 59 60 140 CONECT 59 58 141 142 143 CONECT 60 58 144 145 146 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 147 CONECT 64 51 65 66 148 CONECT 65 64 149 150 151 CONECT 66 64 67 152 153 CONECT 67 66 154 155 156 CONECT 68 46 69 70 157 CONECT 69 68 158 159 160 CONECT 70 68 71 161 162 CONECT 71 70 163 164 165 CONECT 72 41 73 74 166 CONECT 73 72 167 168 169 CONECT 74 72 170 171 172 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 6 CONECT 86 9 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 11 CONECT 91 12 CONECT 92 12 CONECT 93 13 CONECT 94 13 CONECT 95 13 CONECT 96 15 CONECT 97 15 CONECT 98 15 CONECT 99 18 CONECT 100 19 CONECT 101 22 CONECT 102 23 CONECT 103 23 CONECT 104 24 CONECT 105 24 CONECT 106 28 CONECT 107 28 CONECT 108 28 CONECT 109 29 CONECT 110 31 CONECT 111 31 CONECT 112 31 CONECT 113 33 CONECT 114 34 CONECT 115 34 CONECT 116 34 CONECT 117 35 CONECT 118 35 CONECT 119 36 CONECT 120 36 CONECT 121 36 CONECT 122 40 CONECT 123 40 CONECT 124 40 CONECT 125 41 CONECT 126 45 CONECT 127 45 CONECT 128 45 CONECT 129 46 CONECT 130 50 CONECT 131 50 CONECT 132 50 CONECT 133 51 CONECT 134 55 CONECT 135 55 CONECT 136 55 CONECT 137 56 CONECT 138 57 CONECT 139 57 CONECT 140 58 CONECT 141 59 CONECT 142 59 CONECT 143 59 CONECT 144 60 CONECT 145 60 CONECT 146 60 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 65 CONECT 151 65 CONECT 152 66 CONECT 153 66 CONECT 154 67 CONECT 155 67 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 69 CONECT 160 69 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 73 CONECT 168 73 CONECT 169 73 CONECT 170 74 CONECT 171 74 CONECT 172 74 MASTER 0 0 0 0 0 0 0 0 172 0 342 0 END SMILES for NP0008015 (RHM4)[H]OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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])(C([H])([H])[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])(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 NP0008015 (RHM4)InChI=1S/C54H98N8O12/c1-22-32(10)41(56-47(65)38(55-37(15)63)27-28-40(64)74-21)50(68)60(18)44(34(12)24-3)48(66)57-42(33(11)23-2)49(67)59(17)43(31(8)9)51(69)61(19)46(36(14)26-5)53(71)62(20)45(35(13)25-4)52(70)58(16)39(54(72)73)29-30(6)7/h30-36,38-39,41-46H,22-29H2,1-21H3,(H,55,63)(H,56,65)(H,57,66)(H,72,73)/t32-,33-,34-,35-,36-,38+,39-,41-,42-,43-,44-,45-,46-/m0/s1 3D Structure for NP0008015 (RHM4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H98N8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1051.4220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1050.73042 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2R)-2-acetamido-4-(methyl carboxy)butanamido]-N,3-dimethylpentanamido]-3-methylpentanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylpentanamido]-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2R)-2-acetamido-4-(methyl carboxy)butanamido]-N,3-dimethylpentanamido]-3-methylpentanamido]-N,3-dimethylpentanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamido]-N,3-dimethylpentanamido]-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)OC)NC(C)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H98N8O12/c1-22-32(10)41(56-47(65)38(55-37(15)63)27-28-40(64)74-21)50(68)60(18)44(34(12)24-3)48(66)57-42(33(11)23-2)49(67)59(17)43(31(8)9)51(69)61(19)46(36(14)26-5)53(71)62(20)45(35(13)25-4)52(70)58(16)39(54(72)73)29-30(6)7/h30-36,38-39,41-46H,22-29H2,1-21H3,(H,55,63)(H,56,65)(H,57,66)(H,72,73)/t32-,33-,34-,35-,36-,38+,39-,41-,42-,43-,44-,45-,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UUFXBYSIAAYRFG-RZJKCRIBSA-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 | NPA016388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29213754 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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