Showing NP-Card for Nificin (NP0062302)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 06:59:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 06:59:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0062302 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nificin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Nificin is found in Streptomyces hygroscopicus var. enhygrus var. nov. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0062302 (Nificin)Mrv1652304282208592D 80 81 0 0 1 0 999 V2000 -13.7235 8.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0357 8.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4435 7.4386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9668 6.7652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6220 6.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4207 5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6055 5.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3700 4.3922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4713 3.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6654 3.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7214 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1117 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6290 1.4177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2555 0.8810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9699 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7480 0.1943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.5633 0.0677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.3879 0.0931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.1938 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9535 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6413 1.0469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -19.2335 1.6212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.7102 2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0550 3.0441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.7570 3.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2742 4.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.2056 5.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9555 6.2725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.5652 6.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0480 7.6421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.4215 8.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7070 8.5913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.9289 8.8655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.1137 8.9921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.2891 8.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4832 8.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1645 9.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1302 9.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0519 9.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5453 4.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2523 7.1777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2523 8.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5378 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8234 7.1777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8234 8.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1089 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3944 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6800 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9655 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 6.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 8.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 6.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8169 7.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 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 2 0 0 0 0 1 36 1 0 0 0 0 34 37 1 1 0 0 0 33 38 1 6 0 0 0 32 39 1 6 0 0 0 30 40 1 6 0 0 0 28 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 26 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 1 0 0 0 24 53 1 1 0 0 0 22 54 1 6 0 0 0 21 55 1 1 0 0 0 18 56 1 1 0 0 0 17 57 1 1 0 0 0 16 58 1 1 0 0 0 14 59 1 1 0 0 0 13 60 1 1 0 0 0 8 61 1 1 0 0 0 4 62 1 6 0 0 0 62 63 1 6 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 3 80 1 1 0 0 0 M END 3D MOL for NP0062302 (Nificin)
RDKit 3D
183184 0 0 0 0 0 0 0 0999 V2000
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-9.1003 4.0154 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1193 2.0431 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1247 3.7239 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4679 0.7599 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6549 0.2132 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0
4 3 1 0
3 2 2 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 1
48 50 1 0
50 51 1 0
51 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
51 52 1 0
52 53 1 0
53 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
71 72 2 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 60 1 0
58 59 2 0
75 20 1 0
80 48 1 0
5 83 1 0
5 84 1 0
5 85 1 0
4 82 1 0
2 1 1 0
6 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
11 94 1 0
12 95 1 0
12 96 1 0
13 97 1 0
13 98 1 0
14 99 1 0
14100 1 0
15101 1 1
16102 1 0
16103 1 0
16104 1 0
17105 1 0
17106 1 0
18107 1 6
19108 1 0
19109 1 0
19110 1 0
20111 1 1
24112 1 6
25113 1 0
25114 1 0
25115 1 0
26116 1 1
27117 1 0
28118 1 0
29119 1 0
30120 1 6
31121 1 0
31122 1 0
31123 1 0
32124 1 1
33125 1 0
34126 1 0
34127 1 0
35128 1 6
36129 1 0
37130 1 6
38131 1 0
38132 1 0
38133 1 0
39134 1 1
40135 1 0
41136 1 0
41137 1 0
42138 1 0
42139 1 0
43140 1 6
44141 1 0
44142 1 0
44143 1 0
45144 1 1
46145 1 0
47146 1 0
47147 1 0
49148 1 0
51149 1 6
77178 1 0
77179 1 0
78180 1 1
79181 1 0
80182 1 6
81183 1 0
52150 1 0
52151 1 0
53152 1 1
61156 1 0
61157 1 0
62158 1 1
63159 1 0
64160 1 0
64161 1 0
65162 1 1
66163 1 0
67164 1 1
68165 1 0
68166 1 0
68167 1 0
69168 1 1
70169 1 0
71170 1 0
72171 1 0
73172 1 0
74173 1 0
75174 1 6
76175 1 0
76176 1 0
76177 1 0
57153 1 0
57154 1 0
60155 1 0
M END
3D SDF for NP0062302 (Nificin)
Mrv1652304282208592D
80 81 0 0 1 0 999 V2000
-13.7235 8.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0357 8.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4435 7.4386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9668 6.7652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6220 6.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4207 5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6055 5.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3700 4.3922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4713 3.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6654 3.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7214 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1117 2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6290 1.4177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2555 0.8810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9699 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7480 0.1943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5633 0.0677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3879 0.0931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.1938 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9535 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6413 1.0469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.2335 1.6212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.7102 2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.0550 3.0441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.7570 3.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2742 4.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.2056 5.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.9555 6.2725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.5652 6.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0480 7.6421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.4215 8.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7070 8.5913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.9289 8.8655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1137 8.9921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2891 8.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4832 8.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1645 9.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1302 9.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0519 9.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.6403 8.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.7153 6.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.3737 6.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.2723 5.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-22.1334 6.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.7918 5.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.6904 5.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-23.5515 6.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.0894 4.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3875 3.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-22.2027 3.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.8702 2.9175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-21.1683 2.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.4453 2.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.8600 1.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1585 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4893 -0.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5125 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5468 -0.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7788 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0367 0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5453 4.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2523 7.1777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2523 8.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5378 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8234 7.1777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8234 8.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1089 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3944 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6800 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9655 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2510 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5366 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 6.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 6.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 8.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 6.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8169 7.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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 1 0 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 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 2 0 0 0 0
1 36 1 0 0 0 0
34 37 1 1 0 0 0
33 38 1 6 0 0 0
32 39 1 6 0 0 0
30 40 1 6 0 0 0
28 41 1 6 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
26 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
24 51 1 0 0 0 0
51 52 1 1 0 0 0
24 53 1 1 0 0 0
22 54 1 6 0 0 0
21 55 1 1 0 0 0
18 56 1 1 0 0 0
17 57 1 1 0 0 0
16 58 1 1 0 0 0
14 59 1 1 0 0 0
13 60 1 1 0 0 0
8 61 1 1 0 0 0
4 62 1 6 0 0 0
62 63 1 6 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
3 80 1 1 0 0 0
M END
> <DATABASE_ID>
NP0062302
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CNC(=N)NCCC\C=C\CCC[C@@H](C)C[C@@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](O)\C=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@H](O)C[C@@]2(O)O[C@@H](C[C@@H](O)[C@@H]2O)C[C@@H](C[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)\C=C/C=C\[C@H]1C)OC(=O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,55-,56+,59-/m1/s1
> <INCHI_KEY>
VAYOSPAPALLOIO-PBLVVORCSA-N
> <FORMULA>
C59H103N3O18
> <MOLECULAR_WEIGHT>
1142.476
> <EXACT_MASS>
1141.723663489
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
127.24636617761962
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxo-3-{[(1S,3R,5R,7S,8S,9S,10E,12E,14R,15S,18S,19S,20E,22R,23S,25R,26S,27S,30R,31R,33R,34S,35R)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2R,4R,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid
> <ALOGPS_LOGP>
1.89
> <JCHEM_LOGP>
1.4248730470118378
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.935528579553862
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1995250735749377
> <JCHEM_PKA_STRONGEST_BASIC>
12.409451087969245
> <JCHEM_POLAR_SURFACE_AREA>
369.57
> <JCHEM_REFRACTIVITY>
315.99090000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.99e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(1S,3R,5R,7S,8S,9S,10E,12E,14R,15S,18S,19S,20E,22R,23S,25R,26S,27S,30R,31R,33R,34S,35R)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2R,4R,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0062302 (Nificin)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -25.617 15.808 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -24.333 14.957 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -23.228 13.885 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -22.338 12.628 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -21.694 11.229 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -21.319 9.736 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -19.797 9.972 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -21.224 8.199 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -21.413 6.670 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -19.909 6.341 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -21.880 5.203 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -22.609 3.846 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -23.574 2.646 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -24.744 1.644 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -26.077 0.874 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -27.530 0.363 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -29.051 0.126 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -30.591 0.174 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -32.095 0.503 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -33.513 1.104 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -34.797 1.954 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -35.903 3.026 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -36.792 4.283 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -37.436 5.682 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -36.880 7.118 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -37.845 8.318 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -37.717 10.241 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -37.250 11.709 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -36.522 13.065 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -35.556 14.265 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -34.387 15.267 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -33.053 16.037 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -31.601 16.549 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -30.079 16.785 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -28.540 16.738 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -27.035 16.408 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -30.174 18.322 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -31.976 18.042 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -33.697 17.436 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -36.662 15.337 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -38.669 12.309 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -39.897 11.381 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -39.708 9.853 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -41.316 11.981 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -42.545 11.053 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -42.355 9.525 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -43.963 11.653 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -39.367 8.082 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -39.923 6.646 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -41.445 6.410 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -38.958 5.446 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -39.514 4.010 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -38.165 4.325 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -37.072 2.024 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -35.762 0.754 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -30.780 -1.354 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -28.957 -1.411 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -27.154 -1.131 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -23.854 0.388 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -22.468 1.574 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -19.685 8.151 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -21.004 13.398 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -21.004 14.938 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -19.671 12.628 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -18.337 13.398 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -18.337 14.938 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -17.003 12.628 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -15.670 13.398 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -14.336 12.628 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.002 13.398 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.669 12.628 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.335 13.398 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.001 12.628 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.668 13.398 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 -6.334 12.628 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 -5.000 13.398 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 -5.000 14.938 0.000 0.00 0.00 N+0 HETATM 78 N UNK 0 -3.667 12.628 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 -2.333 13.398 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -22.058 14.887 0.000 0.00 0.00 C+0 CONECT 1 2 36 CONECT 2 1 3 CONECT 3 2 4 80 CONECT 4 3 5 62 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 61 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 60 CONECT 14 13 15 59 CONECT 15 14 16 CONECT 16 15 17 58 CONECT 17 16 18 57 CONECT 18 17 19 56 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 55 CONECT 22 21 23 54 CONECT 23 22 24 CONECT 24 23 25 51 53 CONECT 25 24 26 CONECT 26 25 27 48 CONECT 27 26 28 CONECT 28 27 29 41 CONECT 29 28 30 CONECT 30 29 31 40 CONECT 31 30 32 CONECT 32 31 33 39 CONECT 33 32 34 38 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 1 CONECT 37 34 CONECT 38 33 CONECT 39 32 CONECT 40 30 CONECT 41 28 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 26 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 24 52 CONECT 52 51 CONECT 53 24 CONECT 54 22 CONECT 55 21 CONECT 56 18 CONECT 57 17 CONECT 58 16 CONECT 59 14 CONECT 60 13 CONECT 61 8 CONECT 62 4 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 CONECT 80 3 MASTER 0 0 0 0 0 0 0 0 80 0 162 0 END SMILES for NP0062302 (Nificin)CNC(=N)NCCC\C=C\CCC[C@@H](C)C[C@@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](O)\C=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@H](O)C[C@@]2(O)O[C@@H](C[C@@H](O)[C@@H]2O)C[C@@H](C[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)\C=C/C=C\[C@H]1C)OC(=O)CC(O)=O INCHI for NP0062302 (Nificin)InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,55-,56+,59-/m1/s1 3D Structure for NP0062302 (Nificin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H103N3O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1142.4760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1141.72366 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-oxo-3-{[(1S,3R,5R,7S,8S,9S,10E,12E,14R,15S,18S,19S,20E,22R,23S,25R,26S,27S,30R,31R,33R,34S,35R)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2R,4R,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-oxo-3-{[(1S,3R,5R,7S,8S,9S,10E,12E,14R,15S,18S,19S,20E,22R,23S,25R,26S,27S,30R,31R,33R,34S,35R)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(2R,4R,8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(=N)NCCC\C=C\CCC[C@@H](C)C[C@@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](O)\C=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@H](O)C[C@@]2(O)O[C@@H](C[C@@H](O)[C@@H]2O)C[C@@H](C[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)\C=C/C=C\[C@H]1C)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,55-,56+,59-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VAYOSPAPALLOIO-PBLVVORCSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
