Showing NP-Card for Apramide B (NP0003412)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:40:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003412 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Apramide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Apramide B is found in Lyngbya majuscula and Symploca.sp.. Based on a literature review very few articles have been published on N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{methyl[(1,3-thiazol-2-yl)methyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003412 (Apramide B)
Mrv1652307012117093D
146148 0 0 0 0 999 V2000
15.1620 -0.3013 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0365 -0.1791 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6521 -0.0388 1.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9501 0.9055 0.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0240 0.2354 -1.1802 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3655 1.0370 -2.2502 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9130 1.3265 -2.0078 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1250 0.0989 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6879 -1.0156 -1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6991 0.1837 -1.8820 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 -1.1236 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9442 1.3894 -1.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2234 1.2995 -3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 1.7127 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 2.2230 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.5748 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2067 0.9787 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.0238 1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6393 1.4657 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 2.3013 1.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 0.2303 0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -0.8632 0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3219 -1.0552 -1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8591 -0.8367 -0.6943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8469 -0.2772 0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5329 -1.1221 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4195 -1.0572 2.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 -2.0012 2.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -2.6474 3.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 -2.3238 1.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9038 -2.2234 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 -2.6113 3.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -1.7893 1.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2943 -1.8827 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 -1.1832 0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8124 0.2103 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 0.9111 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 1.0275 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 2.4829 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2912 0.5568 0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0443 0.8569 1.3815 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4309 0.4151 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7191 -0.8937 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0087 -1.3643 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0610 -0.5774 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3565 -1.0769 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3956 -0.2065 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7455 0.7195 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4773 1.2169 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9134 1.1834 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5479 2.3479 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 0.5853 -1.8652 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3789 -0.7497 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5311 1.2733 -2.9906 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7619 2.0261 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8708 3.1939 -1.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 3.6725 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1394 2.9362 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4163 1.5731 -2.7559 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -2.0649 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6568 -1.4229 -2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 -3.0773 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -3.8296 0.8746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4496 -4.3570 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -4.1732 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 3.5198 1.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2650 4.0708 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 4.3457 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1500 -0.3872 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1216 -0.9991 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6444 0.4295 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4335 1.8823 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9270 1.0559 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7141 -0.8007 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1290 0.2270 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4023 0.4338 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9405 1.9740 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 2.0237 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8003 1.9492 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5406 -1.8445 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1326 -1.5103 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 -1.0201 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6905 2.2390 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7942 2.2978 -3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 0.5714 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9095 0.9175 -4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1027 1.2481 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0564 -0.0875 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3773 1.4410 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 1.6773 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 -0.7223 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -1.7843 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -2.0600 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -0.2596 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5109 -0.0322 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 -1.6992 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 0.6032 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -2.7660 3.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1133 -3.6237 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -2.0005 4.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 -1.7988 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 -1.6870 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 -1.1604 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 -2.8777 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -1.1089 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 2.9010 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6935 3.0028 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 2.7174 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 -0.5168 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 0.2865 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9385 1.9225 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9215 -1.5644 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1753 -2.4049 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2149 0.3060 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3467 -0.7793 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5312 0.5690 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5799 1.3339 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2214 2.2230 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7714 -1.3637 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3972 -1.3274 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4135 -0.7388 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8912 0.4942 -3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8193 1.9106 -3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1682 4.6522 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2054 3.1871 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 -2.7733 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 -1.8000 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -0.3246 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7293 -1.6788 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 -3.6186 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 -2.7973 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2722 -3.8655 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -4.3536 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -3.9841 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -4.3030 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -5.4728 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 -5.1863 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -4.1090 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -3.4366 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 3.6781 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2171 5.1861 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 3.7055 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1007 3.7772 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 5.3678 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 4.0366 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 4.6153 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
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12 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
16 18 1 0 0 0 0
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28 30 1 0 0 0 0
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33 35 1 0 0 0 0
35 36 1 0 0 0 0
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38 40 1 0 0 0 0
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41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
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45 48 1 0 0 0 0
48 49 2 0 0 0 0
40 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 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
35 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
30 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
18 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
25 21 1 0 0 0 0
49 42 1 0 0 0 0
59 55 1 0 0 0 0
1 69 1 0 0 0 0
3 70 1 0 0 0 0
3 71 1 0 0 0 0
4 72 1 0 0 0 0
4 73 1 0 0 0 0
5 74 1 0 0 0 0
5 75 1 0 0 0 0
6 76 1 0 0 0 0
6 77 1 0 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
11 80 1 0 0 0 0
11 81 1 0 0 0 0
11 82 1 0 0 0 0
12 83 1 6 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
17 87 1 0 0 0 0
17 88 1 0 0 0 0
17 89 1 0 0 0 0
18 90 1 1 0 0 0
22 91 1 0 0 0 0
22 92 1 0 0 0 0
23 93 1 0 0 0 0
23 94 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
25 97 1 6 0 0 0
29 98 1 0 0 0 0
29 99 1 0 0 0 0
29100 1 0 0 0 0
30101 1 6 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 6 0 0 0
39106 1 0 0 0 0
39107 1 0 0 0 0
39108 1 0 0 0 0
40109 1 6 0 0 0
41110 1 0 0 0 0
41111 1 0 0 0 0
43112 1 0 0 0 0
44113 1 0 0 0 0
47114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
48117 1 0 0 0 0
49118 1 0 0 0 0
53119 1 0 0 0 0
53120 1 0 0 0 0
53121 1 0 0 0 0
54122 1 0 0 0 0
54123 1 0 0 0 0
57124 1 0 0 0 0
58125 1 0 0 0 0
60126 1 6 0 0 0
61127 1 0 0 0 0
61128 1 0 0 0 0
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62130 1 0 0 0 0
62131 1 0 0 0 0
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63133 1 1 0 0 0
64134 1 0 0 0 0
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68145 1 0 0 0 0
68146 1 0 0 0 0
M END
3D MOL for NP0003412 (Apramide B)
RDKit 3D
146148 0 0 0 0 0 0 0 0999 V2000
15.1620 -0.3013 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0365 -0.1791 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6521 -0.0388 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9501 0.9055 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0240 0.2354 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3655 1.0370 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9130 1.3265 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 0.0989 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6879 -1.0156 -1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6991 0.1837 -1.8820 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 -1.1236 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9442 1.3894 -1.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2234 1.2995 -3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 1.7127 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 2.2230 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.5748 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2067 0.9787 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.0238 1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6393 1.4657 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 2.3013 1.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 0.2303 0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -0.8632 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3219 -1.0552 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 -0.8367 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 -0.2772 0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5329 -1.1221 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4195 -1.0572 2.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 -2.0012 2.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -2.6474 3.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 -2.3238 1.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9038 -2.2234 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 -2.6113 3.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -1.7893 1.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2943 -1.8827 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 -1.1832 0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8124 0.2103 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 0.9111 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 1.0275 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 2.4829 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0443 0.8569 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4309 0.4151 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7191 -0.8937 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0610 -0.5774 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3565 -1.0769 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3956 -0.2065 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7455 0.7195 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4773 1.2169 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9134 1.1834 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5479 2.3479 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 0.5853 -1.8652 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3789 -0.7497 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5311 1.2733 -2.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7619 2.0261 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8708 3.1939 -1.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 3.6725 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1394 2.9362 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4163 1.5731 -2.7559 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -2.0649 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6568 -1.4229 -2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 -3.0773 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -3.8296 0.8746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4496 -4.3570 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -4.1732 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 3.5198 1.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2650 4.0708 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 4.3457 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1500 -0.3872 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1216 -0.9991 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9270 1.0559 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7141 -0.8007 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1290 0.2270 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9405 1.9740 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3773 1.4410 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 1.6773 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 -0.7223 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -1.7843 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -2.0600 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1133 -3.6237 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2079 5.3678 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 4.0366 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 4.6153 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 6 1 0
6 7 1 0
7 8 1 0
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8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
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31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
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29 98 1 0
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29100 1 0
30101 1 6
34102 1 0
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43112 1 0
44113 1 0
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66140 1 1
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67143 1 0
68144 1 0
68145 1 0
68146 1 0
M END
3D SDF for NP0003412 (Apramide B)
Mrv1652307012117093D
146148 0 0 0 0 999 V2000
15.1620 -0.3013 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0365 -0.1791 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6521 -0.0388 1.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9501 0.9055 0.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0240 0.2354 -1.1802 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3655 1.0370 -2.2502 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9130 1.3265 -2.0078 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1250 0.0989 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6879 -1.0156 -1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.0286 -1.1236 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9442 1.3894 -1.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2234 1.2995 -3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 1.7127 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 2.2230 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.5748 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2067 0.9787 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.0238 1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6393 1.4657 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 2.3013 1.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 0.2303 0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -0.8632 0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3219 -1.0552 -1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8591 -0.8367 -0.6943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8469 -0.2772 0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5329 -1.1221 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3956 -0.2065 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7455 0.7195 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5479 2.3479 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4438 -3.8296 0.8746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4496 -4.3570 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -4.1732 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 3.5198 1.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2650 4.0708 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 4.3457 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1500 -0.3872 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1216 -0.9991 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6444 0.4295 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4335 1.8823 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9270 1.0559 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7141 -0.8007 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1290 0.2270 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4023 0.4338 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9405 1.9740 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 2.0237 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3952 0.5714 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9095 0.9175 -4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1027 1.2481 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0564 -0.0875 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3773 1.4410 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 1.6773 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 -0.7223 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -1.7843 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -2.0600 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5109 -0.0322 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 -1.6992 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 0.6032 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -2.7660 3.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1133 -3.6237 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -2.0005 4.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 -1.7988 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 98 1 0 0 0 0
29 99 1 0 0 0 0
29100 1 0 0 0 0
30101 1 6 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 6 0 0 0
39106 1 0 0 0 0
39107 1 0 0 0 0
39108 1 0 0 0 0
40109 1 6 0 0 0
41110 1 0 0 0 0
41111 1 0 0 0 0
43112 1 0 0 0 0
44113 1 0 0 0 0
47114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
48117 1 0 0 0 0
49118 1 0 0 0 0
53119 1 0 0 0 0
53120 1 0 0 0 0
53121 1 0 0 0 0
54122 1 0 0 0 0
54123 1 0 0 0 0
57124 1 0 0 0 0
58125 1 0 0 0 0
60126 1 6 0 0 0
61127 1 0 0 0 0
61128 1 0 0 0 0
61129 1 0 0 0 0
62130 1 0 0 0 0
62131 1 0 0 0 0
62132 1 0 0 0 0
63133 1 1 0 0 0
64134 1 0 0 0 0
64135 1 0 0 0 0
64136 1 0 0 0 0
65137 1 0 0 0 0
65138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 1 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
68146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003412
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H78N8O8S/c1-16-17-18-19-20-23-42(60)54(10)36(8)46(61)56(12)45(35(6)7)51(66)59-29-21-22-39(59)48(63)57(13)44(34(4)5)50(65)58(14)43(33(2)3)49(64)55(11)40(31-37-24-26-38(67-15)27-25-37)47(62)53(9)32-41-52-28-30-68-41/h1,24-28,30,33-36,39-40,43-45H,17-23,29,31-32H2,2-15H3/t36-,39-,40-,43-,44-,45-/m0/s1
> <INCHI_KEY>
BCUVOJDQGDCCLP-ASAKNYMISA-N
> <FORMULA>
C51H78N8O8S
> <MOLECULAR_WEIGHT>
963.29
> <EXACT_MASS>
962.566332678
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
107.99450554955797
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{methyl[(1,3-thiazol-2-yl)methyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide
> <ALOGPS_LOGP>
4.86
> <JCHEM_LOGP>
4.322793249333336
> <ALOGPS_LOGS>
-5.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.1878746079613243
> <JCHEM_POLAR_SURFACE_AREA>
164.29000000000002
> <JCHEM_REFRACTIVITY>
263.5268
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003412 (Apramide B)
RDKit 3D
146148 0 0 0 0 0 0 0 0999 V2000
15.1620 -0.3013 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0365 -0.1791 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6521 -0.0388 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9501 0.9055 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0240 0.2354 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3655 1.0370 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9130 1.3265 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 0.0989 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6879 -1.0156 -1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6991 0.1837 -1.8820 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 -1.1236 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9442 1.3894 -1.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2234 1.2995 -3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 1.7127 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 2.2230 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.5748 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2067 0.9787 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.0238 1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6393 1.4657 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 2.3013 1.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 0.2303 0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -0.8632 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3219 -1.0552 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 -0.8367 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 -0.2772 0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5329 -1.1221 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4195 -1.0572 2.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 -2.0012 2.1104 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -2.6474 3.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 -2.3238 1.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9038 -2.2234 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 -2.6113 3.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -1.7893 1.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2943 -1.8827 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 -1.1832 0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8124 0.2103 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 0.9111 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 1.0275 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 2.4829 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2912 0.5568 0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0443 0.8569 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4309 0.4151 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7191 -0.8937 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0087 -1.3643 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0610 -0.5774 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3565 -1.0769 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3956 -0.2065 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7455 0.7195 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4773 1.2169 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9134 1.1834 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5479 2.3479 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 0.5853 -1.8652 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3789 -0.7497 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5311 1.2733 -2.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7619 2.0261 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8708 3.1939 -1.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 3.6725 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1394 2.9362 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4163 1.5731 -2.7559 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -2.0649 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6568 -1.4229 -2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 -3.0773 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -3.8296 0.8746 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4496 -4.3570 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 -4.1732 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 3.5198 1.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2650 4.0708 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 4.3457 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1500 -0.3872 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1216 -0.9991 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6444 0.4295 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4335 1.8823 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9270 1.0559 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7141 -0.8007 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1290 0.2270 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4023 0.4338 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9405 1.9740 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 2.0237 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8003 1.9492 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5406 -1.8445 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1326 -1.5103 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 -1.0201 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6905 2.2390 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7942 2.2978 -3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 0.5714 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9095 0.9175 -4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1027 1.2481 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0564 -0.0875 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3773 1.4410 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3504 1.6773 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0668 -0.7223 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -1.7843 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -2.0600 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -0.2596 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5109 -0.0322 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 -1.6992 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 0.6032 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -2.7660 3.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1133 -3.6237 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -2.0005 4.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 -1.7988 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 -1.6870 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 -1.1604 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 -2.8777 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 -1.1089 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 2.9010 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6935 3.0028 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 2.7174 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 -0.5168 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 0.2865 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9385 1.9225 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9215 -1.5644 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1753 -2.4049 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2149 0.3060 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3467 -0.7793 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5312 0.5690 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5799 1.3339 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2214 2.2230 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7714 -1.3637 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3972 -1.3274 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4135 -0.7388 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8912 0.4942 -3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8193 1.9106 -3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1682 4.6522 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2054 3.1871 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 -2.7733 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 -1.8000 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -0.3246 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7293 -1.6788 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 -3.6186 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 -2.7973 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2722 -3.8655 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -4.3536 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -3.9841 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -4.3030 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -5.4728 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 -5.1863 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -4.1090 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -3.4366 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 3.6781 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2171 5.1861 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 3.7055 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1007 3.7772 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 5.3678 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 4.0366 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 4.6153 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 2 0
40 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 2 0
56 57 1 0
57 58 2 0
58 59 1 0
35 60 1 0
60 61 1 0
60 62 1 0
30 63 1 0
63 64 1 0
63 65 1 0
18 66 1 0
66 67 1 0
66 68 1 0
25 21 1 0
49 42 1 0
59 55 1 0
1 69 1 0
3 70 1 0
3 71 1 0
4 72 1 0
4 73 1 0
5 74 1 0
5 75 1 0
6 76 1 0
6 77 1 0
7 78 1 0
7 79 1 0
11 80 1 0
11 81 1 0
11 82 1 0
12 83 1 6
13 84 1 0
13 85 1 0
13 86 1 0
17 87 1 0
17 88 1 0
17 89 1 0
18 90 1 1
22 91 1 0
22 92 1 0
23 93 1 0
23 94 1 0
24 95 1 0
24 96 1 0
25 97 1 6
29 98 1 0
29 99 1 0
29100 1 0
30101 1 6
34102 1 0
34103 1 0
34104 1 0
35105 1 6
39106 1 0
39107 1 0
39108 1 0
40109 1 6
41110 1 0
41111 1 0
43112 1 0
44113 1 0
47114 1 0
47115 1 0
47116 1 0
48117 1 0
49118 1 0
53119 1 0
53120 1 0
53121 1 0
54122 1 0
54123 1 0
57124 1 0
58125 1 0
60126 1 6
61127 1 0
61128 1 0
61129 1 0
62130 1 0
62131 1 0
62132 1 0
63133 1 1
64134 1 0
64135 1 0
64136 1 0
65137 1 0
65138 1 0
65139 1 0
66140 1 1
67141 1 0
67142 1 0
67143 1 0
68144 1 0
68145 1 0
68146 1 0
M END
PDB for NP0003412 (Apramide B)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 15.162 -0.301 0.223 0.00 0.00 C+0 HETATM 2 C UNK 0 14.037 -0.179 0.638 0.00 0.00 C+0 HETATM 3 C UNK 0 12.652 -0.039 1.143 0.00 0.00 C+0 HETATM 4 C UNK 0 11.950 0.906 0.183 0.00 0.00 C+0 HETATM 5 C UNK 0 12.024 0.235 -1.180 0.00 0.00 C+0 HETATM 6 C UNK 0 11.366 1.037 -2.250 0.00 0.00 C+0 HETATM 7 C UNK 0 9.913 1.327 -2.008 0.00 0.00 C+0 HETATM 8 C UNK 0 9.125 0.099 -1.938 0.00 0.00 C+0 HETATM 9 O UNK 0 9.688 -1.016 -1.927 0.00 0.00 O+0 HETATM 10 N UNK 0 7.699 0.184 -1.882 0.00 0.00 N+0 HETATM 11 C UNK 0 7.029 -1.124 -1.777 0.00 0.00 C+0 HETATM 12 C UNK 0 6.944 1.389 -1.987 0.00 0.00 C+0 HETATM 13 C UNK 0 6.223 1.300 -3.357 0.00 0.00 C+0 HETATM 14 C UNK 0 5.951 1.713 -0.972 0.00 0.00 C+0 HETATM 15 O UNK 0 4.854 2.223 -1.444 0.00 0.00 O+0 HETATM 16 N UNK 0 5.983 1.575 0.415 0.00 0.00 N+0 HETATM 17 C UNK 0 7.207 0.979 0.992 0.00 0.00 C+0 HETATM 18 C UNK 0 4.992 2.024 1.341 0.00 0.00 C+0 HETATM 19 C UNK 0 3.639 1.466 1.255 0.00 0.00 C+0 HETATM 20 O UNK 0 2.728 2.301 1.713 0.00 0.00 O+0 HETATM 21 N UNK 0 3.235 0.230 0.779 0.00 0.00 N+0 HETATM 22 C UNK 0 4.016 -0.863 0.280 0.00 0.00 C+0 HETATM 23 C UNK 0 3.322 -1.055 -1.070 0.00 0.00 C+0 HETATM 24 C UNK 0 1.859 -0.837 -0.694 0.00 0.00 C+0 HETATM 25 C UNK 0 1.847 -0.277 0.665 0.00 0.00 C+0 HETATM 26 C UNK 0 1.533 -1.122 1.807 0.00 0.00 C+0 HETATM 27 O UNK 0 2.420 -1.057 2.802 0.00 0.00 O+0 HETATM 28 N UNK 0 0.505 -2.001 2.110 0.00 0.00 N+0 HETATM 29 C UNK 0 0.553 -2.647 3.420 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.589 -2.324 1.211 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.904 -2.223 1.872 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.862 -2.611 3.114 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.141 -1.789 1.388 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.294 -1.883 2.339 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.478 -1.183 0.138 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.812 0.210 0.320 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.708 0.911 0.640 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.911 1.028 0.267 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.746 2.483 0.447 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.291 0.557 0.078 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.044 0.857 1.381 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.431 0.415 1.301 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.719 -0.894 1.698 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.009 -1.364 1.686 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.061 -0.577 1.288 0.00 0.00 C+0 HETATM 46 O UNK 0 -12.357 -1.077 1.285 0.00 0.00 O+0 HETATM 47 C UNK 0 -13.396 -0.207 0.869 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.745 0.720 0.898 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.477 1.217 0.898 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.913 1.183 -1.077 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.548 2.348 -1.417 0.00 0.00 O+0 HETATM 52 N UNK 0 -7.904 0.585 -1.865 0.00 0.00 N+0 HETATM 53 C UNK 0 -8.379 -0.750 -1.621 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.531 1.273 -2.991 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.762 2.026 -2.563 0.00 0.00 C+0 HETATM 56 N UNK 0 -9.871 3.194 -1.954 0.00 0.00 N+0 HETATM 57 C UNK 0 -11.043 3.672 -1.676 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.139 2.936 -2.029 0.00 0.00 C+0 HETATM 59 S UNK 0 -11.416 1.573 -2.756 0.00 0.00 S+0 HETATM 60 C UNK 0 -4.219 -2.065 -0.764 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.657 -1.423 -2.087 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.161 -3.077 -0.235 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.444 -3.830 0.875 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.450 -4.357 -0.070 0.00 0.00 C+0 HETATM 65 C UNK 0 0.940 -4.173 0.390 0.00 0.00 C+0 HETATM 66 C UNK 0 4.940 3.520 1.536 0.00 0.00 C+0 HETATM 67 C UNK 0 6.265 4.071 2.035 0.00 0.00 C+0 HETATM 68 C UNK 0 4.460 4.346 0.414 0.00 0.00 C+0 HETATM 69 H UNK 0 16.150 -0.387 -0.145 0.00 0.00 H+0 HETATM 70 H UNK 0 12.122 -0.999 1.126 0.00 0.00 H+0 HETATM 71 H UNK 0 12.644 0.430 2.145 0.00 0.00 H+0 HETATM 72 H UNK 0 12.434 1.882 0.112 0.00 0.00 H+0 HETATM 73 H UNK 0 10.927 1.056 0.533 0.00 0.00 H+0 HETATM 74 H UNK 0 11.714 -0.801 -1.192 0.00 0.00 H+0 HETATM 75 H UNK 0 13.129 0.227 -1.439 0.00 0.00 H+0 HETATM 76 H UNK 0 11.402 0.434 -3.203 0.00 0.00 H+0 HETATM 77 H UNK 0 11.941 1.974 -2.472 0.00 0.00 H+0 HETATM 78 H UNK 0 9.593 2.024 -2.817 0.00 0.00 H+0 HETATM 79 H UNK 0 9.800 1.949 -1.067 0.00 0.00 H+0 HETATM 80 H UNK 0 7.541 -1.845 -2.476 0.00 0.00 H+0 HETATM 81 H UNK 0 7.133 -1.510 -0.748 0.00 0.00 H+0 HETATM 82 H UNK 0 5.982 -1.020 -2.059 0.00 0.00 H+0 HETATM 83 H UNK 0 7.691 2.239 -2.115 0.00 0.00 H+0 HETATM 84 H UNK 0 5.794 2.298 -3.621 0.00 0.00 H+0 HETATM 85 H UNK 0 5.395 0.571 -3.239 0.00 0.00 H+0 HETATM 86 H UNK 0 6.910 0.918 -4.109 0.00 0.00 H+0 HETATM 87 H UNK 0 8.103 1.248 0.427 0.00 0.00 H+0 HETATM 88 H UNK 0 7.056 -0.088 1.184 0.00 0.00 H+0 HETATM 89 H UNK 0 7.377 1.441 2.015 0.00 0.00 H+0 HETATM 90 H UNK 0 5.350 1.677 2.404 0.00 0.00 H+0 HETATM 91 H UNK 0 5.067 -0.722 0.150 0.00 0.00 H+0 HETATM 92 H UNK 0 3.891 -1.784 0.905 0.00 0.00 H+0 HETATM 93 H UNK 0 3.522 -2.060 -1.460 0.00 0.00 H+0 HETATM 94 H UNK 0 3.705 -0.260 -1.740 0.00 0.00 H+0 HETATM 95 H UNK 0 1.511 -0.032 -1.426 0.00 0.00 H+0 HETATM 96 H UNK 0 1.255 -1.699 -0.937 0.00 0.00 H+0 HETATM 97 H UNK 0 1.139 0.603 0.685 0.00 0.00 H+0 HETATM 98 H UNK 0 1.627 -2.766 3.745 0.00 0.00 H+0 HETATM 99 H UNK 0 0.113 -3.624 3.418 0.00 0.00 H+0 HETATM 100 H UNK 0 0.061 -2.001 4.181 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.588 -1.799 0.260 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.240 -1.687 1.863 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.121 -1.160 3.166 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.293 -2.878 2.803 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.412 -1.109 -0.420 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.184 2.901 -0.435 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.694 3.003 0.620 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.087 2.717 1.316 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.263 -0.517 -0.013 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.538 0.287 2.192 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.939 1.923 1.690 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.922 -1.564 2.023 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.175 -2.405 2.010 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.215 0.306 -0.071 0.00 0.00 H+0 HETATM 115 H UNK 0 -14.347 -0.779 0.760 0.00 0.00 H+0 HETATM 116 H UNK 0 -13.531 0.569 1.675 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.580 1.334 0.582 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.221 2.223 0.594 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.771 -1.364 -0.960 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.397 -1.327 -2.602 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.414 -0.739 -1.209 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.891 0.494 -3.691 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.819 1.911 -3.544 0.00 0.00 H+0 HETATM 124 H UNK 0 -11.168 4.652 -1.162 0.00 0.00 H+0 HETATM 125 H UNK 0 -13.205 3.187 -1.873 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.368 -2.773 -1.201 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.108 -1.800 -2.965 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.476 -0.325 -2.033 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.729 -1.679 -2.265 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.698 -3.619 0.617 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.173 -2.797 -0.001 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.272 -3.865 -1.059 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.648 -4.354 1.860 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.345 -3.984 -1.104 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.460 -4.303 0.356 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.257 -5.473 -0.173 0.00 0.00 H+0 HETATM 137 H UNK 0 1.251 -5.186 0.725 0.00 0.00 H+0 HETATM 138 H UNK 0 1.010 -4.109 -0.723 0.00 0.00 H+0 HETATM 139 H UNK 0 1.673 -3.437 0.774 0.00 0.00 H+0 HETATM 140 H UNK 0 4.214 3.678 2.397 0.00 0.00 H+0 HETATM 141 H UNK 0 6.217 5.186 2.033 0.00 0.00 H+0 HETATM 142 H UNK 0 6.439 3.705 3.052 0.00 0.00 H+0 HETATM 143 H UNK 0 7.101 3.777 1.380 0.00 0.00 H+0 HETATM 144 H UNK 0 4.208 5.368 0.869 0.00 0.00 H+0 HETATM 145 H UNK 0 3.494 4.037 -0.024 0.00 0.00 H+0 HETATM 146 H UNK 0 5.215 4.615 -0.356 0.00 0.00 H+0 CONECT 1 2 69 CONECT 2 1 3 CONECT 3 2 4 70 71 CONECT 4 3 5 72 73 CONECT 5 4 6 74 75 CONECT 6 5 7 76 77 CONECT 7 6 8 78 79 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 80 81 82 CONECT 12 10 13 14 83 CONECT 13 12 84 85 86 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 87 88 89 CONECT 18 16 19 66 90 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 CONECT 22 21 23 91 92 CONECT 23 22 24 93 94 CONECT 24 23 25 95 96 CONECT 25 24 26 21 97 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 98 99 100 CONECT 30 28 31 63 101 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 102 103 104 CONECT 35 33 36 60 105 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 106 107 108 CONECT 40 38 41 50 109 CONECT 41 40 42 110 111 CONECT 42 41 43 49 CONECT 43 42 44 112 CONECT 44 43 45 113 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 114 115 116 CONECT 48 45 49 117 CONECT 49 48 42 118 CONECT 50 40 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 119 120 121 CONECT 54 52 55 122 123 CONECT 55 54 56 59 CONECT 56 55 57 CONECT 57 56 58 124 CONECT 58 57 59 125 CONECT 59 58 55 CONECT 60 35 61 62 126 CONECT 61 60 127 128 129 CONECT 62 60 130 131 132 CONECT 63 30 64 65 133 CONECT 64 63 134 135 136 CONECT 65 63 137 138 139 CONECT 66 18 67 68 140 CONECT 67 66 141 142 143 CONECT 68 66 144 145 146 CONECT 69 1 CONECT 70 3 CONECT 71 3 CONECT 72 4 CONECT 73 4 CONECT 74 5 CONECT 75 5 CONECT 76 6 CONECT 77 6 CONECT 78 7 CONECT 79 7 CONECT 80 11 CONECT 81 11 CONECT 82 11 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 13 CONECT 87 17 CONECT 88 17 CONECT 89 17 CONECT 90 18 CONECT 91 22 CONECT 92 22 CONECT 93 23 CONECT 94 23 CONECT 95 24 CONECT 96 24 CONECT 97 25 CONECT 98 29 CONECT 99 29 CONECT 100 29 CONECT 101 30 CONECT 102 34 CONECT 103 34 CONECT 104 34 CONECT 105 35 CONECT 106 39 CONECT 107 39 CONECT 108 39 CONECT 109 40 CONECT 110 41 CONECT 111 41 CONECT 112 43 CONECT 113 44 CONECT 114 47 CONECT 115 47 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 53 CONECT 120 53 CONECT 121 53 CONECT 122 54 CONECT 123 54 CONECT 124 57 CONECT 125 58 CONECT 126 60 CONECT 127 61 CONECT 128 61 CONECT 129 61 CONECT 130 62 CONECT 131 62 CONECT 132 62 CONECT 133 63 CONECT 134 64 CONECT 135 64 CONECT 136 64 CONECT 137 65 CONECT 138 65 CONECT 139 65 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 68 CONECT 146 68 MASTER 0 0 0 0 0 0 0 0 146 0 296 0 END SMILES for NP0003412 (Apramide B)[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003412 (Apramide B)InChI=1S/C51H78N8O8S/c1-16-17-18-19-20-23-42(60)54(10)36(8)46(61)56(12)45(35(6)7)51(66)59-29-21-22-39(59)48(63)57(13)44(34(4)5)50(65)58(14)43(33(2)3)49(64)55(11)40(31-37-24-26-38(67-15)27-25-37)47(62)53(9)32-41-52-28-30-68-41/h1,24-28,30,33-36,39-40,43-45H,17-23,29,31-32H2,2-15H3/t36-,39-,40-,43-,44-,45-/m0/s1 3D Structure for NP0003412 (Apramide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H78N8O8S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 963.2900 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 962.56633 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{methyl[(1,3-thiazol-2-yl)methyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}ethyl]-N-methyloct-7-ynamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC=C(C[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CCCCCC#C)C(=O)N(C)CC2=NC=CS2)C=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H78N8O8S/c1-16-17-18-19-20-23-42(60)54(10)36(8)46(61)56(12)45(35(6)7)51(66)59-29-21-22-39(59)48(63)57(13)44(34(4)5)50(65)58(14)43(33(2)3)49(64)55(11)40(31-37-24-26-38(67-15)27-25-37)47(62)53(9)32-41-52-28-30-68-41/h1,24-28,30,33-36,39-40,43-45H,17-23,29,31-32H2,2-15H3/t36-,39-,40-,43-,44-,45-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BCUVOJDQGDCCLP-ASAKNYMISA-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 | NPA005344 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8899932 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10724599 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
