Showing NP-Card for [Dha7]MC-HilR (NP0007673)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:29:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [Dha7]MC-HilR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [Dha7]MC-HilR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [Dha7]MC-HilR is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on [Dha7]MC-HilR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007673 ([Dha7]MC-HilR)
Mrv1652307012119523D
145146 0 0 0 0 999 V2000
-6.2612 7.1086 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5667 5.9878 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 5.6972 -1.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 5.1861 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 4.2225 -1.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 5.6857 -0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0430 4.5712 0.8243 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5212 4.4317 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1537 5.7542 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 6.1251 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 6.6856 1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 3.6849 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3620 2.2776 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 1.7846 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 1.3123 0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1913 0.5842 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 0.3444 0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4022 1.1142 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 0.5274 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 1.1888 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 2.6106 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 0.5022 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3121 1.1040 -0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8504 1.1244 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1326 0.3473 0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5467 0.8544 0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2583 0.0301 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9104 -1.1387 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5851 -1.9275 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6333 -1.5762 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0007 -0.4308 4.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3263 0.3536 3.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0517 -1.0331 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 -1.6745 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -0.1579 -1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 -1.4587 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -1.4619 -2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -2.6665 -1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2693 -3.7690 -2.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0872 -4.2424 -2.7693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5088 -5.3864 -3.6664 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5473 -5.0059 -4.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -5.9229 -5.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -5.6450 -6.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 -7.2838 -4.8032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -3.2491 0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -3.0646 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -2.5530 1.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 -3.3784 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5061 -4.8752 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 -2.7877 0.9013 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7123 -3.7551 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -4.3543 2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -4.0279 3.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5119 -2.6600 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 -1.5364 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 -1.6553 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 -0.2100 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4835 -0.1561 1.3760 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4997 -1.0302 2.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3845 -0.7533 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -0.7015 1.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8048 -1.7117 2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 0.3240 -0.7568 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 1.6625 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1635 1.8750 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 2.8694 -1.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0333 3.6792 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8291 3.6367 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 5.0539 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 5.5289 1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0901 7.2899 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9923 7.7922 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 5.8923 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 6.2927 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 6.3397 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2804 4.8110 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 3.6059 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 3.9429 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 7.2665 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 4.2139 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 1.8943 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 0.2204 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -0.2579 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 1.3259 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -0.4319 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 2.1561 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -0.5179 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6783 2.7723 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 3.2035 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 3.0670 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8068 -0.5496 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2772 2.1596 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4211 0.3392 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 1.0614 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5520 2.0947 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6597 0.5531 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1162 0.7725 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4961 1.8770 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8795 -1.4257 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0950 -2.8346 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1580 -2.1736 4.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0185 -0.1188 5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8110 1.2723 3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4350 -2.7610 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0955 -1.5475 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4064 -1.3689 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 0.5702 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -2.3832 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -4.6424 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0782 -3.5163 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 -4.5821 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -3.4345 -3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -5.6430 -4.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -6.3072 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3241 -4.8277 -6.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1152 -6.3000 -6.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -7.8159 -5.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 -7.7828 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -3.9420 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -3.0129 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 -5.2677 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -5.3480 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -5.1904 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0231 -1.8522 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -3.6879 3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 -3.5596 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 0.4806 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8382 0.9132 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 -0.1887 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 -2.0961 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 0.1179 3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -0.4907 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7671 -1.6175 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2333 0.2982 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1835 -0.7238 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5764 -2.0716 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3311 -1.2242 3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1888 -2.5615 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0447 -0.3858 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 2.6304 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6828 4.3790 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4651 4.1476 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7278 2.9627 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 3.1375 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
25 33 1 0 0 0 0
33 34 1 0 0 0 0
17 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 3 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
38 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
51 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
58 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 2 1 0 0 0 0
32 27 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
3 74 1 0 0 0 0
6 75 1 0 0 0 0
6 76 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
8 79 1 1 0 0 0
11 80 1 0 0 0 0
12 81 1 0 0 0 0
15 82 1 1 0 0 0
16 83 1 0 0 0 0
16 84 1 0 0 0 0
16 85 1 0 0 0 0
17 86 1 1 0 0 0
18 87 1 0 0 0 0
19 88 1 0 0 0 0
21 89 1 0 0 0 0
21 90 1 0 0 0 0
21 91 1 0 0 0 0
22 92 1 0 0 0 0
23 93 1 1 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
25 97 1 1 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
28100 1 0 0 0 0
29101 1 0 0 0 0
30102 1 0 0 0 0
31103 1 0 0 0 0
32104 1 0 0 0 0
34105 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
35108 1 0 0 0 0
38109 1 1 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
40112 1 0 0 0 0
40113 1 0 0 0 0
41114 1 0 0 0 0
41115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 0 0 0 0
49121 1 6 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
51125 1 1 0 0 0
54126 1 0 0 0 0
55127 1 0 0 0 0
58128 1 1 0 0 0
59129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 1 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 0 0 0 0
67141 1 6 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
69145 1 0 0 0 0
M END
3D MOL for NP0007673 ([Dha7]MC-HilR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-6.2612 7.1086 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5667 5.9878 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 5.6972 -1.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 5.1861 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 4.2225 -1.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 5.6857 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 4.5712 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 4.4317 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1537 5.7542 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 6.1251 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 6.6856 1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 3.6849 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3620 2.2776 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 1.7846 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 1.3123 0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1913 0.5842 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 0.3444 0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4022 1.1142 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 0.5274 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 1.1888 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 2.6106 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 0.5022 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3121 1.1040 -0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8504 1.1244 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1326 0.3473 0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5467 0.8544 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2583 0.0301 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9104 -1.1387 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5851 -1.9275 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6333 -1.5762 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0007 -0.4308 4.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3263 0.3536 3.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0517 -1.0331 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 -1.6745 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -0.1579 -1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 -1.4587 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -1.4619 -2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -2.6665 -1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2693 -3.7690 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -4.2424 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 -5.3864 -3.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 -5.0059 -4.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -5.9229 -5.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -5.6450 -6.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 -7.2838 -4.8032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -3.2491 0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -3.0646 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -2.5530 1.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 -3.3784 0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5061 -4.8752 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 -2.7877 0.9013 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7123 -3.7551 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -4.3543 2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -4.0279 3.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5119 -2.6600 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 -1.5364 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 -1.6553 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 -0.2100 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4835 -0.1561 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4997 -1.0302 2.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3845 -0.7533 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -0.7015 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8048 -1.7117 2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 0.3240 -0.7568 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 1.6625 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1635 1.8750 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 2.8694 -1.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0333 3.6792 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8291 3.6367 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 5.0539 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 5.5289 1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0007673 ([Dha7]MC-HilR)
Mrv1652307012119523D
145146 0 0 0 0 999 V2000
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41114 1 0 0 0 0
41115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 0 0 0 0
49121 1 6 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
50124 1 0 0 0 0
51125 1 1 0 0 0
54126 1 0 0 0 0
55127 1 0 0 0 0
58128 1 1 0 0 0
59129 1 0 0 0 0
59130 1 0 0 0 0
60131 1 1 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
64140 1 0 0 0 0
67141 1 6 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
69145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007673
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,32+,34-,35-,36+,37-,38-,40+/m0/s1
> <INCHI_KEY>
SHJJNWJJWOOLFA-WKOHKIDGSA-N
> <FORMULA>
C49H74N10O12
> <MOLECULAR_WEIGHT>
995.189
> <EXACT_MASS>
994.548767863
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
106.80616046581072
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.65
> <JCHEM_LOGP>
-1.215769272338342
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.739095122100066
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09518865871124
> <JCHEM_PKA_STRONGEST_BASIC>
10.822982631996645
> <JCHEM_POLAR_SURFACE_AREA>
351.9299999999999
> <JCHEM_REFRACTIVITY>
262.9860000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007673 ([Dha7]MC-HilR)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
-6.2612 7.1086 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5667 5.9878 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 5.6972 -1.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 5.1861 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 4.2225 -1.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 5.6857 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 4.5712 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 4.4317 0.7771 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1537 5.7542 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 6.1251 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 6.6856 1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 3.6849 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8554 1.7846 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 1.3123 0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1913 0.5842 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 0.3444 0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4022 1.1142 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 0.5274 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 1.1888 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 2.6106 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 0.5022 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3121 1.1040 -0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8504 1.1244 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1326 0.3473 0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5467 0.8544 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2583 0.0301 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9104 -1.1387 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5851 -1.9275 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6333 -1.5762 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0007 -0.4308 4.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3263 0.3536 3.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0517 -1.0331 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 -1.6745 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -0.1579 -1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 -1.4587 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -1.4619 -2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -2.6665 -1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2693 -3.7690 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -4.2424 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 -5.3864 -3.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 -5.0059 -4.5915 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -5.9229 -5.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -5.6450 -6.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 -7.2838 -4.8032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -3.2491 0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -3.0646 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -2.5530 1.8619 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5119 -2.6600 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4835 -0.1561 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4997 -1.0302 2.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3845 -0.7533 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -0.7015 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8048 -1.7117 2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 0.3240 -0.7568 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 1.6625 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1635 1.8750 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 2.8694 -1.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0333 3.6792 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8291 3.6367 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 5.0539 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 5.5289 1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0901 7.2899 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9923 7.7922 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 5.8923 -2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 6.2927 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 6.3397 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2804 4.8110 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 3.6059 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 3.9429 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 7.2665 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 4.2139 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 1.8943 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 0.2204 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -0.2579 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 1.3259 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -0.4319 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 2.1561 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -0.5179 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6783 2.7723 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 3.2035 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 3.0670 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8068 -0.5496 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2772 2.1596 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4211 0.3392 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 1.0614 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5520 2.0947 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6597 0.5531 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1162 0.7725 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4961 1.8770 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8795 -1.4257 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0950 -2.8346 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1580 -2.1736 4.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0185 -0.1188 5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8110 1.2723 3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4350 -2.7610 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0955 -1.5475 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4064 -1.3689 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 0.5702 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -2.3832 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -4.6424 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0782 -3.5163 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 -4.5821 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -3.4345 -3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -5.6430 -4.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -6.3072 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3241 -4.8277 -6.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1152 -6.3000 -6.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -7.8159 -5.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 -7.7828 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -3.9420 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -3.0129 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 -5.2677 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -5.3480 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -5.1904 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0231 -1.8522 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -3.6879 3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 -3.5596 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 0.4806 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8382 0.9132 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 -0.1887 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 -2.0961 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 0.1179 3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -0.4907 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7671 -1.6175 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2333 0.2982 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1835 -0.7238 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5764 -2.0716 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3311 -1.2242 3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2243 2.6304 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4651 4.1476 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7278 2.9627 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 3.1375 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
25 33 1 0
33 34 1 0
17 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 3
43 44 1 0
43 45 1 0
38 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
51 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
58 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 2 0
70 2 1 0
32 27 1 0
1 72 1 0
1 73 1 0
3 74 1 0
6 75 1 0
6 76 1 0
7 77 1 0
7 78 1 0
8 79 1 1
11 80 1 0
12 81 1 0
15 82 1 1
16 83 1 0
16 84 1 0
16 85 1 0
17 86 1 1
18 87 1 0
19 88 1 0
21 89 1 0
21 90 1 0
21 91 1 0
22 92 1 0
23 93 1 1
24 94 1 0
24 95 1 0
24 96 1 0
25 97 1 1
26 98 1 0
26 99 1 0
28100 1 0
29101 1 0
30102 1 0
31103 1 0
32104 1 0
34105 1 0
34106 1 0
34107 1 0
35108 1 0
38109 1 1
39110 1 0
39111 1 0
40112 1 0
40113 1 0
41114 1 0
41115 1 0
44116 1 0
44117 1 0
45118 1 0
45119 1 0
46120 1 0
49121 1 6
50122 1 0
50123 1 0
50124 1 0
51125 1 1
54126 1 0
55127 1 0
58128 1 1
59129 1 0
59130 1 0
60131 1 1
61132 1 0
61133 1 0
61134 1 0
62135 1 0
62136 1 0
63137 1 0
63138 1 0
63139 1 0
64140 1 0
67141 1 6
68142 1 0
68143 1 0
68144 1 0
69145 1 0
M END
PDB for NP0007673 ([Dha7]MC-HilR)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 -6.261 7.109 -1.008 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.567 5.988 -0.838 0.00 0.00 C+0 HETATM 3 N UNK 0 -4.455 5.697 -1.704 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.209 5.186 -1.253 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.716 4.223 -1.942 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.465 5.686 -0.073 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.043 4.571 0.824 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.521 4.432 0.777 0.00 0.00 C+0 HETATM 9 C UNK 0 0.154 5.754 0.722 0.00 0.00 C+0 HETATM 10 O UNK 0 0.878 6.125 -0.233 0.00 0.00 O+0 HETATM 11 O UNK 0 0.009 6.686 1.768 0.00 0.00 O+0 HETATM 12 N UNK 0 -0.199 3.685 -0.414 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.362 2.278 -0.534 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.855 1.785 -1.585 0.00 0.00 O+0 HETATM 15 C UNK 0 0.020 1.312 0.528 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.191 0.584 1.071 0.00 0.00 C+0 HETATM 17 C UNK 0 1.102 0.344 0.116 0.00 0.00 C+0 HETATM 18 C UNK 0 2.402 1.114 0.176 0.00 0.00 C+0 HETATM 19 C UNK 0 3.549 0.527 -0.094 0.00 0.00 C+0 HETATM 20 C UNK 0 4.846 1.189 -0.061 0.00 0.00 C+0 HETATM 21 C UNK 0 5.039 2.611 0.275 0.00 0.00 C+0 HETATM 22 C UNK 0 5.953 0.502 -0.351 0.00 0.00 C+0 HETATM 23 C UNK 0 7.312 1.104 -0.340 0.00 0.00 C+0 HETATM 24 C UNK 0 7.850 1.124 -1.724 0.00 0.00 C+0 HETATM 25 C UNK 0 8.133 0.347 0.664 0.00 0.00 C+0 HETATM 26 C UNK 0 9.547 0.854 0.773 0.00 0.00 C+0 HETATM 27 C UNK 0 10.258 0.030 1.786 0.00 0.00 C+0 HETATM 28 C UNK 0 10.910 -1.139 1.395 0.00 0.00 C+0 HETATM 29 C UNK 0 11.585 -1.928 2.292 0.00 0.00 C+0 HETATM 30 C UNK 0 11.633 -1.576 3.617 0.00 0.00 C+0 HETATM 31 C UNK 0 11.001 -0.431 4.030 0.00 0.00 C+0 HETATM 32 C UNK 0 10.326 0.354 3.123 0.00 0.00 C+0 HETATM 33 O UNK 0 8.052 -1.033 0.497 0.00 0.00 O+0 HETATM 34 C UNK 0 7.455 -1.675 1.559 0.00 0.00 C+0 HETATM 35 N UNK 0 0.854 -0.158 -1.200 0.00 0.00 N+0 HETATM 36 C UNK 0 0.403 -1.459 -1.545 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.564 -1.462 -2.380 0.00 0.00 O+0 HETATM 38 C UNK 0 0.987 -2.667 -1.001 0.00 0.00 C+0 HETATM 39 C UNK 0 1.269 -3.769 -2.004 0.00 0.00 C+0 HETATM 40 C UNK 0 0.087 -4.242 -2.769 0.00 0.00 C+0 HETATM 41 C UNK 0 0.509 -5.386 -3.666 0.00 0.00 C+0 HETATM 42 N UNK 0 1.547 -5.006 -4.591 0.00 0.00 N+0 HETATM 43 C UNK 0 2.264 -5.923 -5.141 0.00 0.00 C+0 HETATM 44 N UNK 0 3.304 -5.645 -6.059 0.00 0.00 N+0 HETATM 45 N UNK 0 1.989 -7.284 -4.803 0.00 0.00 N+0 HETATM 46 N UNK 0 0.345 -3.249 0.156 0.00 0.00 N+0 HETATM 47 C UNK 0 -0.922 -3.065 0.679 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.977 -2.553 1.862 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.233 -3.378 0.063 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.506 -4.875 0.067 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.383 -2.788 0.901 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.712 -3.755 1.995 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.812 -4.354 2.041 0.00 0.00 O+0 HETATM 54 O UNK 0 -2.808 -4.028 3.009 0.00 0.00 O+0 HETATM 55 N UNK 0 -4.512 -2.660 0.023 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.973 -1.536 -0.652 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.111 -1.655 -1.931 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.332 -0.210 -0.092 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.484 -0.156 1.376 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.500 -1.030 2.014 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.385 -0.753 3.536 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.937 -0.702 1.686 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.805 -1.712 2.454 0.00 0.00 C+0 HETATM 64 N UNK 0 -6.497 0.324 -0.757 0.00 0.00 N+0 HETATM 65 C UNK 0 -6.956 1.663 -0.700 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.164 1.875 -0.328 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.171 2.869 -1.036 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.033 3.679 -2.006 0.00 0.00 C+0 HETATM 69 N UNK 0 -5.829 3.637 0.121 0.00 0.00 N+0 HETATM 70 C UNK 0 -5.957 5.054 0.242 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.419 5.529 1.312 0.00 0.00 O+0 HETATM 72 H UNK 0 -7.090 7.290 -0.336 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.992 7.792 -1.792 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.618 5.892 -2.741 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.605 6.293 -0.451 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.166 6.340 0.489 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.280 4.811 1.896 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.507 3.606 0.609 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.142 3.943 1.699 0.00 0.00 H+0 HETATM 80 H UNK 0 0.757 7.266 2.074 0.00 0.00 H+0 HETATM 81 H UNK 0 0.174 4.214 -1.231 0.00 0.00 H+0 HETATM 82 H UNK 0 0.423 1.894 1.405 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.936 0.220 2.080 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.492 -0.258 0.453 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.025 1.326 1.228 0.00 0.00 H+0 HETATM 86 H UNK 0 1.152 -0.432 0.892 0.00 0.00 H+0 HETATM 87 H UNK 0 2.423 2.156 0.440 0.00 0.00 H+0 HETATM 88 H UNK 0 3.503 -0.518 -0.356 0.00 0.00 H+0 HETATM 89 H UNK 0 5.678 2.772 1.178 0.00 0.00 H+0 HETATM 90 H UNK 0 4.141 3.204 0.410 0.00 0.00 H+0 HETATM 91 H UNK 0 5.575 3.067 -0.610 0.00 0.00 H+0 HETATM 92 H UNK 0 5.807 -0.550 -0.601 0.00 0.00 H+0 HETATM 93 H UNK 0 7.277 2.160 0.047 0.00 0.00 H+0 HETATM 94 H UNK 0 7.421 0.339 -2.397 0.00 0.00 H+0 HETATM 95 H UNK 0 8.939 1.061 -1.821 0.00 0.00 H+0 HETATM 96 H UNK 0 7.552 2.095 -2.215 0.00 0.00 H+0 HETATM 97 H UNK 0 7.660 0.553 1.654 0.00 0.00 H+0 HETATM 98 H UNK 0 10.116 0.773 -0.172 0.00 0.00 H+0 HETATM 99 H UNK 0 9.496 1.877 1.166 0.00 0.00 H+0 HETATM 100 H UNK 0 10.880 -1.426 0.343 0.00 0.00 H+0 HETATM 101 H UNK 0 12.095 -2.835 2.006 0.00 0.00 H+0 HETATM 102 H UNK 0 12.158 -2.174 4.362 0.00 0.00 H+0 HETATM 103 H UNK 0 11.018 -0.119 5.082 0.00 0.00 H+0 HETATM 104 H UNK 0 9.811 1.272 3.411 0.00 0.00 H+0 HETATM 105 H UNK 0 7.435 -2.761 1.333 0.00 0.00 H+0 HETATM 106 H UNK 0 8.095 -1.548 2.449 0.00 0.00 H+0 HETATM 107 H UNK 0 6.406 -1.369 1.733 0.00 0.00 H+0 HETATM 108 H UNK 0 1.038 0.570 -1.978 0.00 0.00 H+0 HETATM 109 H UNK 0 2.057 -2.383 -0.677 0.00 0.00 H+0 HETATM 110 H UNK 0 1.663 -4.642 -1.404 0.00 0.00 H+0 HETATM 111 H UNK 0 2.078 -3.516 -2.719 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.770 -4.582 -2.193 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.222 -3.434 -3.520 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.381 -5.643 -4.320 0.00 0.00 H+0 HETATM 115 H UNK 0 0.734 -6.307 -3.085 0.00 0.00 H+0 HETATM 116 H UNK 0 3.324 -4.828 -6.696 0.00 0.00 H+0 HETATM 117 H UNK 0 4.115 -6.300 -6.113 0.00 0.00 H+0 HETATM 118 H UNK 0 1.179 -7.816 -5.191 0.00 0.00 H+0 HETATM 119 H UNK 0 2.609 -7.783 -4.143 0.00 0.00 H+0 HETATM 120 H UNK 0 0.980 -3.942 0.698 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.373 -3.013 -0.950 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.870 -5.268 1.014 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.485 -5.348 -0.065 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.172 -5.190 -0.762 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.023 -1.852 1.310 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.921 -3.688 3.956 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.080 -3.560 -0.135 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.475 0.481 -0.352 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.838 0.913 1.603 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.526 -0.189 1.961 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.312 -2.096 1.912 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.008 0.118 3.801 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.330 -0.491 3.772 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.767 -1.617 4.099 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.233 0.298 2.052 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.184 -0.724 0.618 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.576 -2.072 1.738 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.331 -1.224 3.299 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.189 -2.562 2.753 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.045 -0.386 -1.355 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.224 2.630 -1.573 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.683 4.379 -1.441 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.465 4.148 -2.809 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.728 2.963 -2.493 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.451 3.138 0.963 0.00 0.00 H+0 CONECT 1 2 72 73 CONECT 2 1 3 70 CONECT 3 2 4 74 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 75 76 CONECT 7 6 8 77 78 CONECT 8 7 9 12 79 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 80 CONECT 12 8 13 81 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 82 CONECT 16 15 83 84 85 CONECT 17 15 18 35 86 CONECT 18 17 19 87 CONECT 19 18 20 88 CONECT 20 19 21 22 CONECT 21 20 89 90 91 CONECT 22 20 23 92 CONECT 23 22 24 25 93 CONECT 24 23 94 95 96 CONECT 25 23 26 33 97 CONECT 26 25 27 98 99 CONECT 27 26 28 32 CONECT 28 27 29 100 CONECT 29 28 30 101 CONECT 30 29 31 102 CONECT 31 30 32 103 CONECT 32 31 27 104 CONECT 33 25 34 CONECT 34 33 105 106 107 CONECT 35 17 36 108 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 109 CONECT 39 38 40 110 111 CONECT 40 39 41 112 113 CONECT 41 40 42 114 115 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 116 117 CONECT 45 43 118 119 CONECT 46 38 47 120 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 121 CONECT 50 49 122 123 124 CONECT 51 49 52 55 125 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 126 CONECT 55 51 56 127 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 64 128 CONECT 59 58 60 129 130 CONECT 60 59 61 62 131 CONECT 61 60 132 133 134 CONECT 62 60 63 135 136 CONECT 63 62 137 138 139 CONECT 64 58 65 140 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 69 141 CONECT 68 67 142 143 144 CONECT 69 67 70 145 CONECT 70 69 71 2 CONECT 71 70 CONECT 72 1 CONECT 73 1 CONECT 74 3 CONECT 75 6 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 8 CONECT 80 11 CONECT 81 12 CONECT 82 15 CONECT 83 16 CONECT 84 16 CONECT 85 16 CONECT 86 17 CONECT 87 18 CONECT 88 19 CONECT 89 21 CONECT 90 21 CONECT 91 21 CONECT 92 22 CONECT 93 23 CONECT 94 24 CONECT 95 24 CONECT 96 24 CONECT 97 25 CONECT 98 26 CONECT 99 26 CONECT 100 28 CONECT 101 29 CONECT 102 30 CONECT 103 31 CONECT 104 32 CONECT 105 34 CONECT 106 34 CONECT 107 34 CONECT 108 35 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 40 CONECT 113 40 CONECT 114 41 CONECT 115 41 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 45 CONECT 120 46 CONECT 121 49 CONECT 122 50 CONECT 123 50 CONECT 124 50 CONECT 125 51 CONECT 126 54 CONECT 127 55 CONECT 128 58 CONECT 129 59 CONECT 130 59 CONECT 131 60 CONECT 132 61 CONECT 133 61 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 63 CONECT 139 63 CONECT 140 64 CONECT 141 67 CONECT 142 68 CONECT 143 68 CONECT 144 68 CONECT 145 69 MASTER 0 0 0 0 0 0 0 0 145 0 292 0 END SMILES for NP0007673 ([Dha7]MC-HilR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0007673 ([Dha7]MC-HilR)InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,32+,34-,35-,36+,37-,38-,40+/m0/s1 3D Structure for NP0007673 ([Dha7]MC-HilR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H74N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 995.1890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 994.54877 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,32+,34-,35-,36+,37-,38-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SHJJNWJJWOOLFA-WKOHKIDGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684734 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
