Showing NP-Card for Dinghupeptin D (NP0018714)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:21:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dinghupeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dinghupeptin D is found in Streptomyces. Based on a literature review very few articles have been published on CHEMBL4207516. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0018714 (Dinghupeptin D)
Mrv1652307042107413D
139142 0 0 0 0 999 V2000
-8.1510 7.0174 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 6.0733 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2663 4.8160 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4382 4.3683 -3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 3.9872 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 4.4547 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3517 2.6249 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 1.8335 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7950 0.7379 0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1339 1.1594 1.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9915 1.8224 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0261 2.6958 0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8720 1.6642 -1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 1.2931 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 1.5471 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 0.5267 1.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -0.0709 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6465 -1.5111 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 -1.7477 2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -2.6070 0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -2.8417 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0531 -3.2317 1.6633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3666 -3.5510 1.8324 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8945 -4.7517 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -5.5842 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 -5.0150 1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 -6.1970 0.4186 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3392 -7.4849 1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7446 -7.5710 2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 -3.8451 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 -4.7650 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -3.9118 -1.8035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -3.1642 -2.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8699 -3.2884 -3.4978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7267 -4.0062 -4.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2229 -4.8041 -2.9564 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1245 -5.8496 -2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -7.0870 -2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -1.7015 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -1.1713 -2.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 -0.8966 -0.9545 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 -0.7112 -0.8699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4209 -1.9569 -0.9930 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8738 -1.7883 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 -1.6280 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 -1.5081 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6692 -1.5417 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1222 -1.6974 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 -1.8153 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 0.4234 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 0.2022 -2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 1.7465 -1.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 2.5264 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1842 2.3516 -0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9542 3.6535 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6781 4.3981 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 4.2132 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 4.9125 3.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 5.8407 3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 6.5489 4.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 6.0408 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 5.3406 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 2.5804 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 2.6703 -1.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 2.7114 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 2.1286 2.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5752 2.9619 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 0.7019 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -0.0968 2.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 0.1976 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 0.6800 1.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0685 0.6733 3.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3598 7.4654 -3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8880 6.4247 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7456 7.8172 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4987 6.4358 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4134 5.2508 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4572 3.9455 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7129 3.6167 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4051 2.2226 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 2.5451 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3506 0.0580 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9619 0.0217 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6433 0.2327 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9615 1.8331 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0261 2.4541 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7926 3.5725 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 0.3374 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 0.1505 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 -3.3868 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -1.8735 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 -2.4478 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -4.1436 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 -2.6687 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 -3.7628 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -4.3608 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 -6.2511 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8976 -6.2093 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -7.6885 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 -8.2987 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -8.2344 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 -3.6299 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -3.8844 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 -2.3375 -3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -3.3497 -4.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -4.7066 -4.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -5.2039 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -7.8602 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -7.3052 -3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -7.2093 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 -0.3125 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -0.3411 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2278 -2.3653 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 -2.6718 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 -1.5985 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3201 -1.3840 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7480 -1.4480 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7063 -1.7332 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3426 -1.9694 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 1.9951 -3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 2.7489 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 3.4802 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 1.7336 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 3.3596 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 4.3415 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 3.4885 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 4.7564 4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 6.4166 5.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 6.7675 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 5.4950 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 3.2943 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 2.2194 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 3.6400 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 2.3323 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 3.6176 2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.7562 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.2462 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 1.7126 3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 0.1250 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
8 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
21 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
42 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
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
54 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
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 17 1 0 0 0 0
36 32 1 0 0 0 0
49 44 1 0 0 0 0
62 56 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
4 77 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 1 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
16 88 1 0 0 0 0
17 89 1 6 0 0 0
20 90 1 0 0 0 0
21 91 1 6 0 0 0
22 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 0 0 0 0
23 95 1 0 0 0 0
26 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
28 99 1 0 0 0 0
28100 1 0 0 0 0
29101 1 0 0 0 0
33102 1 1 0 0 0
34103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 0 0 0 0
35106 1 0 0 0 0
36107 1 6 0 0 0
38108 1 0 0 0 0
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38110 1 0 0 0 0
41111 1 0 0 0 0
42112 1 1 0 0 0
43113 1 0 0 0 0
43114 1 0 0 0 0
45115 1 0 0 0 0
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47117 1 0 0 0 0
48118 1 0 0 0 0
49119 1 0 0 0 0
53120 1 0 0 0 0
53121 1 0 0 0 0
53122 1 0 0 0 0
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55124 1 0 0 0 0
55125 1 0 0 0 0
57126 1 0 0 0 0
58127 1 0 0 0 0
60128 1 0 0 0 0
61129 1 0 0 0 0
62130 1 0 0 0 0
65131 1 0 0 0 0
66132 1 1 0 0 0
67133 1 0 0 0 0
67134 1 0 0 0 0
67135 1 0 0 0 0
71136 1 6 0 0 0
72137 1 0 0 0 0
72138 1 0 0 0 0
72139 1 0 0 0 0
M END
3D MOL for NP0018714 (Dinghupeptin D)
RDKit 3D
139142 0 0 0 0 0 0 0 0999 V2000
-8.1510 7.0174 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 6.0733 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2663 4.8160 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4382 4.3683 -3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 3.9872 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 4.4547 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3517 2.6249 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 1.8335 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7950 0.7379 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1339 1.1594 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9915 1.8224 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0261 2.6958 0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8720 1.6642 -1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 1.2931 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 1.5471 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 0.5267 1.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -0.0709 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6465 -1.5111 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 -1.7477 2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -2.6070 0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -2.8417 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0531 -3.2317 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -3.5510 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -4.7517 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -5.5842 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 -5.0150 1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 -6.1970 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3392 -7.4849 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -7.5710 2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 -3.8451 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 -4.7650 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -3.9118 -1.8035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -3.1642 -2.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8699 -3.2884 -3.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -4.0062 -4.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -4.8041 -2.9564 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1245 -5.8496 -2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -7.0870 -2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -1.7015 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -1.1713 -2.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 -0.8966 -0.9545 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 -0.7112 -0.8699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4209 -1.9569 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -1.7883 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 -1.6280 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 -1.5081 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6692 -1.5417 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1222 -1.6974 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 -1.8153 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 0.4234 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 0.2022 -2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 1.7465 -1.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 2.5264 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1842 2.3516 -0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9542 3.6535 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 4.3981 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 4.2132 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 4.9125 3.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 5.8407 3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 6.5489 4.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 6.0408 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 5.3406 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 2.5804 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 2.6703 -1.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 2.7114 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 2.1286 2.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5752 2.9619 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 0.7019 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -0.0968 2.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 0.1976 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 0.6800 1.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0685 0.6733 3.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3598 7.4654 -3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8880 6.4247 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7456 7.8172 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4987 6.4358 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4134 5.2508 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4572 3.9455 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7129 3.6167 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4051 2.2226 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 2.5451 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
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72139 1 0
M END
3D SDF for NP0018714 (Dinghupeptin D)
Mrv1652307042107413D
139142 0 0 0 0 999 V2000
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71136 1 6 0 0 0
72137 1 0 0 0 0
72138 1 0 0 0 0
72139 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018714
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)43(64)56-41-29(4)72-49(70)28(3)52-45(66)37(26-31-13-15-32(60)16-14-31)57(5)47(68)35(25-30-11-9-8-10-12-30)55-44(65)36-19-22-40(71-6)58(36)48(69)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,65)(H,56,64)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1
> <INCHI_KEY>
HCNWTASKWLYYJZ-TTYFGDPKSA-N
> <FORMULA>
C49H67N9O14
> <MOLECULAR_WEIGHT>
1006.124
> <EXACT_MASS>
1005.480747873
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
103.8531477873287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-3-benzyl-16-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-6-[(4-hydroxyphenyl)methyl]-19-methoxy-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2E)-2-methylbut-2-enamido]pentanediamide
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
-1.637346452666667
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.456943256320557
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498451254555464
> <JCHEM_PKA_STRONGEST_BASIC>
-0.32270769074184924
> <JCHEM_POLAR_SURFACE_AREA>
334.29999999999995
> <JCHEM_REFRACTIVITY>
256.98449999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-3-benzyl-16-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-6-[(4-hydroxyphenyl)methyl]-19-methoxy-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-dodecahydro-2H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2E)-2-methylbut-2-enamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018714 (Dinghupeptin D)
RDKit 3D
139142 0 0 0 0 0 0 0 0999 V2000
-8.1510 7.0174 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 6.0733 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0261 2.6958 0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4768 1.2931 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 1.5471 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 0.5267 1.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -0.0709 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6465 -1.5111 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6184 -2.8417 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0531 -3.2317 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -3.5510 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1270 -5.5842 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8025 -6.1970 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3392 -7.4849 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -7.5710 2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 -3.8451 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4499 -4.7650 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -3.9118 -1.8035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -3.1642 -2.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7267 -4.0062 -4.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4452 -1.7015 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2117 -0.8966 -0.9545 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.4209 -1.9569 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -1.7883 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 -1.6280 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0937 0.4234 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 0.2022 -2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 1.7465 -1.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.1842 2.3516 -0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9542 3.6535 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 4.3981 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 4.2132 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 4.9125 3.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 5.8407 3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 6.5489 4.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 6.0408 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 5.3406 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 2.5804 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 2.6703 -1.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9280 2.7114 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 2.1286 2.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5752 2.9619 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 0.7019 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -0.0968 2.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 0.1976 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 0.6800 1.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0685 0.6733 3.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3598 7.4654 -3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8880 6.4247 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7456 7.8172 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4987 6.4358 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4134 5.2508 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4572 3.9455 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7129 3.6167 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4051 2.2226 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 2.5451 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3506 0.0580 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9619 0.0217 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6433 0.2327 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9615 1.8331 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0261 2.4541 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7926 3.5725 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 0.3374 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 0.1505 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 -3.3868 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -1.8735 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 -2.4478 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -4.1436 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 -2.6687 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 -3.7628 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -4.3608 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 -6.2511 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8976 -6.2093 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -7.6885 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 -8.2987 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -8.2344 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 -3.6299 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -3.8844 -3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 -2.3375 -3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -3.3497 -4.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -4.7066 -4.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -5.2039 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -7.8602 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -7.3052 -3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -7.2093 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 -0.3125 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -0.3411 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2278 -2.3653 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 -2.6718 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 -1.5985 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3426 -1.9694 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 1.9951 -3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 2.7489 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 3.4802 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 1.7336 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 3.3596 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 4.3415 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 3.4885 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 4.7564 4.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 6.4166 5.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 6.7675 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 5.4950 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 3.2943 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 2.2194 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 3.6400 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 2.3323 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 3.6176 2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.7562 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.2462 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 1.7126 3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 0.1250 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
8 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
21 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
33 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
42 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
54 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
71 17 1 0
36 32 1 0
49 44 1 0
62 56 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
4 77 1 0
4 78 1 0
4 79 1 0
7 80 1 0
8 81 1 1
9 82 1 0
9 83 1 0
10 84 1 0
10 85 1 0
12 86 1 0
12 87 1 0
16 88 1 0
17 89 1 6
20 90 1 0
21 91 1 6
22 92 1 0
22 93 1 0
23 94 1 0
23 95 1 0
26 96 1 0
27 97 1 0
27 98 1 0
28 99 1 0
28100 1 0
29101 1 0
33102 1 1
34103 1 0
34104 1 0
35105 1 0
35106 1 0
36107 1 6
38108 1 0
38109 1 0
38110 1 0
41111 1 0
42112 1 1
43113 1 0
43114 1 0
45115 1 0
46116 1 0
47117 1 0
48118 1 0
49119 1 0
53120 1 0
53121 1 0
53122 1 0
54123 1 1
55124 1 0
55125 1 0
57126 1 0
58127 1 0
60128 1 0
61129 1 0
62130 1 0
65131 1 0
66132 1 1
67133 1 0
67134 1 0
67135 1 0
71136 1 6
72137 1 0
72138 1 0
72139 1 0
M END
PDB for NP0018714 (Dinghupeptin D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.151 7.017 -2.423 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.615 6.073 -1.424 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.266 4.816 -1.706 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.438 4.368 -3.113 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.761 3.987 -0.647 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.658 4.455 0.514 0.00 0.00 O+0 HETATM 7 N UNK 0 -6.352 2.625 -0.804 0.00 0.00 N+0 HETATM 8 C UNK 0 -5.859 1.833 0.274 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.795 0.738 0.655 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.134 1.159 1.119 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.992 1.822 0.146 0.00 0.00 C+0 HETATM 12 N UNK 0 -10.026 2.696 0.657 0.00 0.00 N+0 HETATM 13 O UNK 0 -8.872 1.664 -1.079 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.477 1.293 0.037 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.916 1.547 -1.036 0.00 0.00 O+0 HETATM 16 N UNK 0 -3.878 0.527 1.034 0.00 0.00 N+0 HETATM 17 C UNK 0 -2.521 -0.071 0.932 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.647 -1.511 1.223 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.438 -1.748 2.221 0.00 0.00 O+0 HETATM 20 N UNK 0 -2.062 -2.607 0.602 0.00 0.00 N+0 HETATM 21 C UNK 0 -0.618 -2.842 0.356 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.053 -3.232 1.663 0.00 0.00 C+0 HETATM 23 C UNK 0 1.367 -3.551 1.832 0.00 0.00 C+0 HETATM 24 C UNK 0 1.895 -4.752 1.167 0.00 0.00 C+0 HETATM 25 O UNK 0 1.127 -5.584 0.656 0.00 0.00 O+0 HETATM 26 N UNK 0 3.293 -5.015 1.076 0.00 0.00 N+0 HETATM 27 C UNK 0 3.803 -6.197 0.419 0.00 0.00 C+0 HETATM 28 C UNK 0 3.339 -7.485 1.052 0.00 0.00 C+0 HETATM 29 O UNK 0 3.745 -7.571 2.388 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.549 -3.845 -0.713 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.450 -4.765 -0.596 0.00 0.00 O+0 HETATM 32 N UNK 0 0.347 -3.912 -1.804 0.00 0.00 N+0 HETATM 33 C UNK 0 1.543 -3.164 -2.016 0.00 0.00 C+0 HETATM 34 C UNK 0 1.870 -3.288 -3.498 0.00 0.00 C+0 HETATM 35 C UNK 0 0.727 -4.006 -4.134 0.00 0.00 C+0 HETATM 36 C UNK 0 0.223 -4.804 -2.956 0.00 0.00 C+0 HETATM 37 O UNK 0 1.125 -5.850 -2.741 0.00 0.00 O+0 HETATM 38 C UNK 0 0.482 -7.087 -2.768 0.00 0.00 C+0 HETATM 39 C UNK 0 1.445 -1.702 -1.794 0.00 0.00 C+0 HETATM 40 O UNK 0 0.505 -1.171 -2.506 0.00 0.00 O+0 HETATM 41 N UNK 0 2.212 -0.897 -0.955 0.00 0.00 N+0 HETATM 42 C UNK 0 3.635 -0.711 -0.870 0.00 0.00 C+0 HETATM 43 C UNK 0 4.421 -1.957 -0.993 0.00 0.00 C+0 HETATM 44 C UNK 0 5.874 -1.788 -0.903 0.00 0.00 C+0 HETATM 45 C UNK 0 6.468 -1.628 0.360 0.00 0.00 C+0 HETATM 46 C UNK 0 7.837 -1.508 0.497 0.00 0.00 C+0 HETATM 47 C UNK 0 8.669 -1.542 -0.603 0.00 0.00 C+0 HETATM 48 C UNK 0 8.122 -1.697 -1.849 0.00 0.00 C+0 HETATM 49 C UNK 0 6.753 -1.815 -1.957 0.00 0.00 C+0 HETATM 50 C UNK 0 4.094 0.423 -1.709 0.00 0.00 C+0 HETATM 51 O UNK 0 4.978 0.202 -2.570 0.00 0.00 O+0 HETATM 52 N UNK 0 3.563 1.746 -1.567 0.00 0.00 N+0 HETATM 53 C UNK 0 3.404 2.526 -2.773 0.00 0.00 C+0 HETATM 54 C UNK 0 3.184 2.352 -0.304 0.00 0.00 C+0 HETATM 55 C UNK 0 3.954 3.654 -0.187 0.00 0.00 C+0 HETATM 56 C UNK 0 3.678 4.398 1.060 0.00 0.00 C+0 HETATM 57 C UNK 0 4.416 4.213 2.219 0.00 0.00 C+0 HETATM 58 C UNK 0 4.163 4.912 3.384 0.00 0.00 C+0 HETATM 59 C UNK 0 3.146 5.841 3.438 0.00 0.00 C+0 HETATM 60 O UNK 0 2.890 6.549 4.616 0.00 0.00 O+0 HETATM 61 C UNK 0 2.400 6.041 2.298 0.00 0.00 C+0 HETATM 62 C UNK 0 2.656 5.341 1.139 0.00 0.00 C+0 HETATM 63 C UNK 0 1.710 2.580 -0.262 0.00 0.00 C+0 HETATM 64 O UNK 0 1.074 2.670 -1.375 0.00 0.00 O+0 HETATM 65 N UNK 0 0.928 2.711 0.891 0.00 0.00 N+0 HETATM 66 C UNK 0 1.218 2.129 2.184 0.00 0.00 C+0 HETATM 67 C UNK 0 0.575 2.962 3.280 0.00 0.00 C+0 HETATM 68 C UNK 0 0.843 0.702 2.293 0.00 0.00 C+0 HETATM 69 O UNK 0 1.628 -0.097 2.895 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.316 0.198 1.774 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.607 0.680 1.875 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.068 0.673 3.292 0.00 0.00 C+0 HETATM 73 H UNK 0 -7.360 7.465 -3.058 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.888 6.425 -3.040 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.746 7.817 -1.892 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.499 6.436 -0.398 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.413 5.251 -3.812 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.457 3.946 -3.210 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.713 3.617 -3.426 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.405 2.223 -1.763 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.791 2.545 1.173 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.351 0.058 1.436 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.962 0.022 -0.217 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.643 0.233 1.552 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.962 1.833 2.021 0.00 0.00 H+0 HETATM 86 H UNK 0 -11.026 2.454 0.525 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.793 3.572 1.164 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.388 0.337 1.924 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.182 0.151 -0.093 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.715 -3.387 0.261 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.152 -1.874 0.053 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.386 -2.448 2.430 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.623 -4.144 2.082 0.00 0.00 H+0 HETATM 94 H UNK 0 2.053 -2.669 1.684 0.00 0.00 H+0 HETATM 95 H UNK 0 1.520 -3.763 2.946 0.00 0.00 H+0 HETATM 96 H UNK 0 3.992 -4.361 1.486 0.00 0.00 H+0 HETATM 97 H UNK 0 3.448 -6.251 -0.648 0.00 0.00 H+0 HETATM 98 H UNK 0 4.898 -6.209 0.363 0.00 0.00 H+0 HETATM 99 H UNK 0 2.279 -7.689 0.923 0.00 0.00 H+0 HETATM 100 H UNK 0 3.902 -8.299 0.506 0.00 0.00 H+0 HETATM 101 H UNK 0 3.208 -8.234 2.864 0.00 0.00 H+0 HETATM 102 H UNK 0 2.342 -3.630 -1.400 0.00 0.00 H+0 HETATM 103 H UNK 0 2.821 -3.884 -3.588 0.00 0.00 H+0 HETATM 104 H UNK 0 2.050 -2.337 -3.998 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.026 -3.350 -4.579 0.00 0.00 H+0 HETATM 106 H UNK 0 1.116 -4.707 -4.884 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.777 -5.204 -3.099 0.00 0.00 H+0 HETATM 108 H UNK 0 1.268 -7.860 -2.586 0.00 0.00 H+0 HETATM 109 H UNK 0 0.057 -7.305 -3.771 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.264 -7.209 -1.962 0.00 0.00 H+0 HETATM 111 H UNK 0 1.635 -0.313 -0.266 0.00 0.00 H+0 HETATM 112 H UNK 0 3.842 -0.341 0.197 0.00 0.00 H+0 HETATM 113 H UNK 0 4.228 -2.365 -2.015 0.00 0.00 H+0 HETATM 114 H UNK 0 4.142 -2.672 -0.188 0.00 0.00 H+0 HETATM 115 H UNK 0 5.859 -1.599 1.243 0.00 0.00 H+0 HETATM 116 H UNK 0 8.320 -1.384 1.453 0.00 0.00 H+0 HETATM 117 H UNK 0 9.748 -1.448 -0.523 0.00 0.00 H+0 HETATM 118 H UNK 0 8.706 -1.733 -2.761 0.00 0.00 H+0 HETATM 119 H UNK 0 6.343 -1.969 -2.957 0.00 0.00 H+0 HETATM 120 H UNK 0 2.811 1.995 -3.568 0.00 0.00 H+0 HETATM 121 H UNK 0 4.430 2.749 -3.181 0.00 0.00 H+0 HETATM 122 H UNK 0 2.874 3.480 -2.625 0.00 0.00 H+0 HETATM 123 H UNK 0 3.514 1.734 0.566 0.00 0.00 H+0 HETATM 124 H UNK 0 5.037 3.360 -0.252 0.00 0.00 H+0 HETATM 125 H UNK 0 3.790 4.341 -1.036 0.00 0.00 H+0 HETATM 126 H UNK 0 5.216 3.489 2.191 0.00 0.00 H+0 HETATM 127 H UNK 0 4.752 4.756 4.290 0.00 0.00 H+0 HETATM 128 H UNK 0 3.421 6.417 5.456 0.00 0.00 H+0 HETATM 129 H UNK 0 1.599 6.768 2.332 0.00 0.00 H+0 HETATM 130 H UNK 0 2.068 5.495 0.234 0.00 0.00 H+0 HETATM 131 H UNK 0 0.034 3.294 0.816 0.00 0.00 H+0 HETATM 132 H UNK 0 2.327 2.219 2.369 0.00 0.00 H+0 HETATM 133 H UNK 0 1.302 3.640 3.769 0.00 0.00 H+0 HETATM 134 H UNK 0 0.159 2.332 4.099 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.192 3.618 2.804 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.685 1.756 1.525 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.279 0.246 3.969 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.251 1.713 3.698 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.982 0.125 3.508 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 CONECT 3 2 4 5 CONECT 4 3 77 78 79 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 80 CONECT 8 7 9 14 81 CONECT 9 8 10 82 83 CONECT 10 9 11 84 85 CONECT 11 10 12 13 CONECT 12 11 86 87 CONECT 13 11 CONECT 14 8 15 16 CONECT 15 14 CONECT 16 14 17 88 CONECT 17 16 18 71 89 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 90 CONECT 21 20 22 30 91 CONECT 22 21 23 92 93 CONECT 23 22 24 94 95 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 96 CONECT 27 26 28 97 98 CONECT 28 27 29 99 100 CONECT 29 28 101 CONECT 30 21 31 32 CONECT 31 30 CONECT 32 30 33 36 CONECT 33 32 34 39 102 CONECT 34 33 35 103 104 CONECT 35 34 36 105 106 CONECT 36 35 37 32 107 CONECT 37 36 38 CONECT 38 37 108 109 110 CONECT 39 33 40 41 CONECT 40 39 CONECT 41 39 42 111 CONECT 42 41 43 50 112 CONECT 43 42 44 113 114 CONECT 44 43 45 49 CONECT 45 44 46 115 CONECT 46 45 47 116 CONECT 47 46 48 117 CONECT 48 47 49 118 CONECT 49 48 44 119 CONECT 50 42 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 120 121 122 CONECT 54 52 55 63 123 CONECT 55 54 56 124 125 CONECT 56 55 57 62 CONECT 57 56 58 126 CONECT 58 57 59 127 CONECT 59 58 60 61 CONECT 60 59 128 CONECT 61 59 62 129 CONECT 62 61 56 130 CONECT 63 54 64 65 CONECT 64 63 CONECT 65 63 66 131 CONECT 66 65 67 68 132 CONECT 67 66 133 134 135 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 17 136 CONECT 72 71 137 138 139 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 4 CONECT 78 4 CONECT 79 4 CONECT 80 7 CONECT 81 8 CONECT 82 9 CONECT 83 9 CONECT 84 10 CONECT 85 10 CONECT 86 12 CONECT 87 12 CONECT 88 16 CONECT 89 17 CONECT 90 20 CONECT 91 21 CONECT 92 22 CONECT 93 22 CONECT 94 23 CONECT 95 23 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 28 CONECT 100 28 CONECT 101 29 CONECT 102 33 CONECT 103 34 CONECT 104 34 CONECT 105 35 CONECT 106 35 CONECT 107 36 CONECT 108 38 CONECT 109 38 CONECT 110 38 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 43 CONECT 115 45 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 53 CONECT 121 53 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 55 CONECT 126 57 CONECT 127 58 CONECT 128 60 CONECT 129 61 CONECT 130 62 CONECT 131 65 CONECT 132 66 CONECT 133 67 CONECT 134 67 CONECT 135 67 CONECT 136 71 CONECT 137 72 CONECT 138 72 CONECT 139 72 MASTER 0 0 0 0 0 0 0 0 139 0 284 0 END SMILES for NP0018714 (Dinghupeptin D)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0018714 (Dinghupeptin D)InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)43(64)56-41-29(4)72-49(70)28(3)52-45(66)37(26-31-13-15-32(60)16-14-31)57(5)47(68)35(25-30-11-9-8-10-12-30)55-44(65)36-19-22-40(71-6)58(36)48(69)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,65)(H,56,64)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1 3D Structure for NP0018714 (Dinghupeptin D) | 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| Synonyms |
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| Chemical Formula | C49H67N9O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1006.1240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1005.48075 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-3-benzyl-16-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-6-[(4-hydroxyphenyl)methyl]-19-methoxy-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2E)-2-methylbut-2-enamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(3S,6S,9S,12R,13S,16S,19R,21aS)-3-benzyl-16-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-6-[(4-hydroxyphenyl)methyl]-19-methoxy-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-dodecahydro-2H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(2E)-2-methylbut-2-enamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1CC[C@@H]2N1C(=O)[C@H](CCC(=O)NCCO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(\C)=C\C)[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CC1=CC=CC=C1)NC2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)43(64)56-41-29(4)72-49(70)28(3)52-45(66)37(26-31-13-15-32(60)16-14-31)57(5)47(68)35(25-30-11-9-8-10-12-30)55-44(65)36-19-22-40(71-6)58(36)48(69)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,65)(H,56,64)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HCNWTASKWLYYJZ-TTYFGDPKSA-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 | NPA022776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439129 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
