Showing NP-Card for Salivaricin P (NP0006983)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:54:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006983 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Salivaricin P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Salivaricin P belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Salivaricin P is found in Lactobacillus. It was first documented in 2007 (PMID: 17416691). Based on a literature review very few articles have been published on Salivaricin P. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006983 (Salivaricin P)
Mrv1652307012119083D
268271 0 0 0 0 999 V2000
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M END
3D MOL for NP0006983 (Salivaricin P)
RDKit 3D
268271 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0006983 (Salivaricin P)
Mrv1652307012119083D
268271 0 0 0 0 999 V2000
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5.5168 1.2087 -9.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3820 -1.8859 -7.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -0.9723 -9.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 -2.5653 -9.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 0.1020 -10.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 -2.2115 -6.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 -4.2007 -4.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 -1.6425 -3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -3.2480 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 -1.2190 -5.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 -4.9850 -5.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 -5.1001 -4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 -1.7368 -3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 -1.9009 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9721 -4.6020 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3624 -3.8988 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1632 -5.7633 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4078 -5.5555 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9597 -6.4315 4.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7321 -7.9860 6.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 -8.9700 6.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -8.9707 5.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 -7.6868 3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 -6.3791 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 -2.4762 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 -1.8148 4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 -1.6259 6.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 -0.7455 5.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 -0.6919 6.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 0.2458 5.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 0.6238 8.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 1.6679 7.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1176 2.6987 6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 0.4597 8.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5202 2.2000 4.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 0.4326 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -2.9467 6.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 -3.1642 5.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -4.9285 6.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -5.8355 5.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 -4.5205 6.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 -6.1323 7.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -4.1168 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 -3.2949 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 -5.0678 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 -4.6571 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 -2.1516 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -3.6021 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 -3.0325 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0097 -4.8687 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -1.2330 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 0.7811 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 1.0975 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 3.1726 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 4.7780 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 4.5163 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 5.5831 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 5.9443 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 8.1935 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 7.8625 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 7.9511 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 8.8662 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7127 9.2146 -4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 9.5719 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 8.6540 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 5.9178 4.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 4.0466 5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 3.2031 4.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.4600 3.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1942 0.4497 3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 2.4825 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 1.5797 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 -1.6050 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1721 -0.6144 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 2.1298 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6248 0.1855 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -1.8248 3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1126 -1.2845 4.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6378 1.2318 5.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0510 0.8857 4.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2362 2.8517 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8992 3.0789 3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6029 3.2537 5.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8881 3.0003 4.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2289 4.9429 3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8409 5.2208 4.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4789 4.9863 5.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3102 6.3298 4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9809 -2.3923 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6215 -4.9546 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3349 -4.2825 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6384 -4.8166 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5634 -3.1003 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4291 -1.6828 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6430 -1.6151 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 0.1391 -4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7762 2.6442 -5.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6425 4.6078 -3.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8088 5.9031 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1721 5.3652 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 4.6796 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4334 0.9020 -5.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2225 0.5888 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8695 1.2393 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6244 -0.2684 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0805 3.3927 -4.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1863 2.0668 -4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2505 2.9782 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
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36 37 2 0 0 0 0
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39 40 1 0 0 0 0
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40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
42 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
56 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
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
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97 98 2 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
100101 2 0 0 0 0
93102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 2 0 0 0 0
109114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
115117 1 0 0 0 0
117118 1 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
38124 1 0 0 0 0
124125 1 0 0 0 0
124126 1 0 0 0 0
5127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 2 0 0 0 0
131133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 2 0 0 0 0
130137 1 0 0 0 0
137138 1 0 0 0 0
137139 1 0 0 0 0
34 30 1 0 0 0 0
52 44 1 0 0 0 0
101 95 1 0 0 0 0
52 47 1 0 0 0 0
1140 1 0 0 0 0
1141 1 0 0 0 0
1142 1 0 0 0 0
2143 1 0 0 0 0
2144 1 0 0 0 0
3145 1 1 0 0 0
4146 1 0 0 0 0
4147 1 0 0 0 0
4148 1 0 0 0 0
5149 1 6 0 0 0
6150 1 0 0 0 0
9151 1 0 0 0 0
9152 1 0 0 0 0
10153 1 0 0 0 0
13154 1 1 0 0 0
14155 1 0 0 0 0
14156 1 0 0 0 0
14157 1 0 0 0 0
15158 1 0 0 0 0
18159 1 0 0 0 0
18160 1 0 0 0 0
19161 1 0 0 0 0
22162 1 6 0 0 0
23163 1 0 0 0 0
23164 1 0 0 0 0
24165 1 0 0 0 0
25166 1 0 0 0 0
28167 1 6 0 0 0
29168 1 0 0 0 0
29169 1 0 0 0 0
31170 1 0 0 0 0
33171 1 0 0 0 0
34172 1 0 0 0 0
35173 1 0 0 0 0
38174 1 1 0 0 0
39175 1 0 0 0 0
42176 1 1 0 0 0
43177 1 0 0 0 0
43178 1 0 0 0 0
45179 1 0 0 0 0
46180 1 0 0 0 0
48181 1 0 0 0 0
49182 1 0 0 0 0
50183 1 0 0 0 0
51184 1 0 0 0 0
53185 1 0 0 0 0
56186 1 6 0 0 0
57187 1 0 0 0 0
57188 1 0 0 0 0
58189 1 0 0 0 0
58190 1 0 0 0 0
59191 1 0 0 0 0
59192 1 0 0 0 0
60193 1 0 0 0 0
62194 1 0 0 0 0
63195 1 0 0 0 0
63196 1 0 0 0 0
64197 1 0 0 0 0
67198 1 1 0 0 0
68199 1 0 0 0 0
68200 1 0 0 0 0
70201 1 0 0 0 0
70202 1 0 0 0 0
72203 1 0 0 0 0
75204 1 0 0 0 0
75205 1 0 0 0 0
76206 1 0 0 0 0
79207 1 6 0 0 0
80208 1 0 0 0 0
80209 1 0 0 0 0
81210 1 0 0 0 0
82211 1 0 0 0 0
85212 1 0 0 0 0
85213 1 0 0 0 0
86214 1 0 0 0 0
89215 1 0 0 0 0
89216 1 0 0 0 0
90217 1 0 0 0 0
93218 1 6 0 0 0
94219 1 0 0 0 0
94220 1 0 0 0 0
96221 1 0 0 0 0
97222 1 0 0 0 0
99223 1 0 0 0 0
100224 1 0 0 0 0
101225 1 0 0 0 0
102226 1 0 0 0 0
105227 1 0 0 0 0
105228 1 0 0 0 0
106229 1 0 0 0 0
109230 1 1 0 0 0
110231 1 0 0 0 0
110232 1 0 0 0 0
112233 1 0 0 0 0
112234 1 0 0 0 0
114235 1 0 0 0 0
117236 1 6 0 0 0
118237 1 0 0 0 0
118238 1 0 0 0 0
119239 1 0 0 0 0
119240 1 0 0 0 0
120241 1 0 0 0 0
120242 1 0 0 0 0
121243 1 0 0 0 0
121244 1 0 0 0 0
122245 1 0 0 0 0
122246 1 0 0 0 0
123247 1 0 0 0 0
123248 1 0 0 0 0
124249 1 6 0 0 0
125250 1 0 0 0 0
125251 1 0 0 0 0
125252 1 0 0 0 0
126253 1 0 0 0 0
126254 1 0 0 0 0
126255 1 0 0 0 0
129256 1 0 0 0 0
130257 1 6 0 0 0
133258 1 0 0 0 0
134259 1 0 0 0 0
134260 1 0 0 0 0
135261 1 0 0 0 0
137262 1 6 0 0 0
138263 1 0 0 0 0
138264 1 0 0 0 0
138265 1 0 0 0 0
139266 1 0 0 0 0
139267 1 0 0 0 0
139268 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006983
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C85H129N29O24S/c1-8-44(6)71(84(138)114-69(42(2)3)82(136)93-24-25-115)112-68(125)38-97-72(126)45(7)103-64(121)35-101-77(131)60(40-139)111-79(133)56(28-48-32-92-41-102-48)110-83(137)70(43(4)5)113-81(135)55(27-47-31-95-52-16-10-9-14-50(47)52)109-78(132)53(17-13-23-94-85(90)91)107-80(134)58(30-62(89)119)105-67(124)37-100-76(130)59(39-116)106-65(122)34-96-63(120)33-98-74(128)54(26-46-18-20-49(117)21-19-46)104-66(123)36-99-75(129)57(29-61(88)118)108-73(127)51(87)15-11-12-22-86/h9-10,14,16,18-21,25,31-32,41-45,51,53-60,69-71,95,116-117,139H,8,11-13,15,17,22-24,26-30,33-40,86-87H2,1-7H3,(H2,88,118)(H2,89,119)(H,92,102)(H,93,136)(H,96,120)(H,97,126)(H,98,128)(H,99,129)(H,100,130)(H,101,131)(H,103,121)(H,104,123)(H,105,124)(H,106,122)(H,107,134)(H,108,127)(H,109,132)(H,110,137)(H,111,133)(H,112,125)(H,113,135)(H,114,138)(H4,90,91,94)/t44-,45-,51-,53-,54-,55-,56-,57-,58-,59-,60-,69-,70-,71-/m0/s1
> <INCHI_KEY>
PMLDSUSBRKQBNO-LFXXSCORSA-N
> <FORMULA>
C85H129N29O24S
> <MOLECULAR_WEIGHT>
1973.21
> <EXACT_MASS>
1971.948597324
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
268
> <JCHEM_AVERAGE_POLARIZABILITY>
198.5144808703391
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
31
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-({[(1S)-1-({[({[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(1H-imidazol-5-yl)-1-{[(1R)-1-[({[(1S)-1-[({[(1S,2S)-2-methyl-1-{[(1S)-2-methyl-1-[(2-oxoethyl)carbamoyl]propyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-2-carbamoylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)-2-[(2S)-2,6-diaminohexanamido]butanediamide
> <JCHEM_LOGP>
-14.974882958883601
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
9.901240361028995
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33313356054984
> <JCHEM_PKA_STRONGEST_BASIC>
12.134452890006298
> <JCHEM_POLAR_SURFACE_AREA>
855.02
> <JCHEM_REFRACTIVITY>
503.94330000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
63
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-({[(1S)-1-({[({[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(3H-imidazol-4-yl)-1-{[(1R)-1-[({[(1S)-1-[({[(1S,2S)-2-methyl-1-{[(1S)-2-methyl-1-[(2-oxoethyl)carbamoyl]propyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-2-carbamoylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)-2-[(2S)-2,6-diaminohexanamido]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006983 (Salivaricin P)
RDKit 3D
268271 0 0 0 0 0 0 0 0999 V2000
-5.0806 -1.7987 -2.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5785 -0.6707 -3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -1.0038 -4.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1239 -2.2722 -5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 0.0920 -5.8994 C 0 0 2 0 0 0 0 0 0 0 0 0
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139267 1 0
139268 1 0
M END
PDB for NP0006983 (Salivaricin P)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 -5.081 -1.799 -2.572 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.579 -0.671 -3.492 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.841 -1.004 -4.910 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.124 -2.272 -5.353 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.727 0.092 -5.899 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.503 0.761 -6.078 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.182 0.488 -5.736 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.709 -0.484 -5.116 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.140 1.505 -6.162 0.00 0.00 C+0 HETATM 10 N UNK 0 0.148 1.278 -5.558 0.00 0.00 N+0 HETATM 11 C UNK 0 1.237 2.080 -5.989 0.00 0.00 C+0 HETATM 12 O UNK 0 1.024 2.899 -6.951 0.00 0.00 O+0 HETATM 13 C UNK 0 2.572 2.031 -5.399 0.00 0.00 C+0 HETATM 14 C UNK 0 2.739 3.493 -4.738 0.00 0.00 C+0 HETATM 15 N UNK 0 3.651 1.943 -6.329 0.00 0.00 N+0 HETATM 16 C UNK 0 4.839 2.673 -6.324 0.00 0.00 C+0 HETATM 17 O UNK 0 5.061 3.581 -5.472 0.00 0.00 O+0 HETATM 18 C UNK 0 5.940 2.442 -7.323 0.00 0.00 C+0 HETATM 19 N UNK 0 5.648 1.178 -8.043 0.00 0.00 N+0 HETATM 20 C UNK 0 5.579 0.024 -7.259 0.00 0.00 C+0 HETATM 21 O UNK 0 5.743 0.196 -5.981 0.00 0.00 O+0 HETATM 22 C UNK 0 5.357 -1.363 -7.673 0.00 0.00 C+0 HETATM 23 C UNK 0 4.861 -1.492 -9.051 0.00 0.00 C+0 HETATM 24 S UNK 0 3.289 -0.678 -9.334 0.00 0.00 S+0 HETATM 25 N UNK 0 4.530 -2.048 -6.655 0.00 0.00 N+0 HETATM 26 C UNK 0 5.094 -2.440 -5.446 0.00 0.00 C+0 HETATM 27 O UNK 0 6.388 -2.147 -5.379 0.00 0.00 O+0 HETATM 28 C UNK 0 4.565 -3.076 -4.266 0.00 0.00 C+0 HETATM 29 C UNK 0 3.176 -2.742 -3.833 0.00 0.00 C+0 HETATM 30 C UNK 0 2.039 -3.028 -4.681 0.00 0.00 C+0 HETATM 31 C UNK 0 1.345 -2.255 -5.556 0.00 0.00 C+0 HETATM 32 N UNK 0 0.354 -2.968 -6.104 0.00 0.00 N+0 HETATM 33 C UNK 0 0.386 -4.197 -5.605 0.00 0.00 C+0 HETATM 34 N UNK 0 1.414 -4.245 -4.732 0.00 0.00 N+0 HETATM 35 N UNK 0 5.404 -2.713 -3.110 0.00 0.00 N+0 HETATM 36 C UNK 0 5.679 -3.542 -2.013 0.00 0.00 C+0 HETATM 37 O UNK 0 5.229 -4.704 -1.917 0.00 0.00 O+0 HETATM 38 C UNK 0 6.553 -2.934 -0.932 0.00 0.00 C+0 HETATM 39 N UNK 0 6.430 -3.726 0.302 0.00 0.00 N+0 HETATM 40 C UNK 0 5.616 -3.263 1.331 0.00 0.00 C+0 HETATM 41 O UNK 0 5.021 -2.158 1.187 0.00 0.00 O+0 HETATM 42 C UNK 0 5.352 -3.962 2.633 0.00 0.00 C+0 HETATM 43 C UNK 0 5.288 -5.433 2.360 0.00 0.00 C+0 HETATM 44 C UNK 0 5.020 -6.325 3.459 0.00 0.00 C+0 HETATM 45 C UNK 0 5.938 -6.736 4.437 0.00 0.00 C+0 HETATM 46 N UNK 0 5.328 -7.523 5.334 0.00 0.00 N+0 HETATM 47 C UNK 0 4.028 -7.668 5.005 0.00 0.00 C+0 HETATM 48 C UNK 0 2.995 -8.397 5.558 0.00 0.00 C+0 HETATM 49 C UNK 0 1.727 -8.411 4.964 0.00 0.00 C+0 HETATM 50 C UNK 0 1.554 -7.673 3.813 0.00 0.00 C+0 HETATM 51 C UNK 0 2.594 -6.945 3.268 0.00 0.00 C+0 HETATM 52 C UNK 0 3.834 -6.937 3.860 0.00 0.00 C+0 HETATM 53 N UNK 0 4.410 -3.290 3.393 0.00 0.00 N+0 HETATM 54 C UNK 0 3.918 -3.356 4.705 0.00 0.00 C+0 HETATM 55 O UNK 0 4.252 -4.197 5.570 0.00 0.00 O+0 HETATM 56 C UNK 0 2.897 -2.321 5.118 0.00 0.00 C+0 HETATM 57 C UNK 0 3.583 -1.240 5.928 0.00 0.00 C+0 HETATM 58 C UNK 0 2.612 -0.171 6.346 0.00 0.00 C+0 HETATM 59 C UNK 0 3.175 0.936 7.167 0.00 0.00 C+0 HETATM 60 N UNK 0 4.242 1.692 6.562 0.00 0.00 N+0 HETATM 61 C UNK 0 5.548 1.155 6.329 0.00 0.00 C+0 HETATM 62 N UNK 0 6.122 0.543 7.304 0.00 0.00 N+0 HETATM 63 N UNK 0 6.225 1.287 5.092 0.00 0.00 N+0 HETATM 64 N UNK 0 1.710 -2.847 5.751 0.00 0.00 N+0 HETATM 65 C UNK 0 0.718 -3.231 4.771 0.00 0.00 C+0 HETATM 66 O UNK 0 1.117 -3.019 3.571 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.603 -3.787 4.905 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.591 -5.133 5.598 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.951 -5.713 5.703 0.00 0.00 C+0 HETATM 70 N UNK 0 -2.844 -5.439 6.759 0.00 0.00 N+0 HETATM 71 O UNK 0 -2.373 -6.515 4.797 0.00 0.00 O+0 HETATM 72 N UNK 0 -1.234 -3.937 3.603 0.00 0.00 N+0 HETATM 73 C UNK 0 -2.582 -3.897 3.300 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.503 -3.771 4.175 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.059 -4.005 1.897 0.00 0.00 C+0 HETATM 76 N UNK 0 -1.887 -3.872 1.018 0.00 0.00 N+0 HETATM 77 C UNK 0 -1.117 -2.702 1.034 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.497 -1.794 1.861 0.00 0.00 O+0 HETATM 79 C UNK 0 0.063 -2.382 0.226 0.00 0.00 C+0 HETATM 80 C UNK 0 1.105 -3.434 0.119 0.00 0.00 C+0 HETATM 81 O UNK 0 0.533 -4.604 -0.336 0.00 0.00 O+0 HETATM 82 N UNK 0 0.671 -1.155 0.707 0.00 0.00 N+0 HETATM 83 C UNK 0 0.787 0.102 0.095 0.00 0.00 C+0 HETATM 84 O UNK 0 0.371 0.316 -1.045 0.00 0.00 O+0 HETATM 85 C UNK 0 1.426 1.162 0.905 0.00 0.00 C+0 HETATM 86 N UNK 0 1.510 2.459 0.394 0.00 0.00 N+0 HETATM 87 C UNK 0 2.243 2.952 -0.689 0.00 0.00 C+0 HETATM 88 O UNK 0 2.989 2.241 -1.408 0.00 0.00 O+0 HETATM 89 C UNK 0 2.167 4.419 -1.057 0.00 0.00 C+0 HETATM 90 N UNK 0 1.303 5.162 -0.214 0.00 0.00 N+0 HETATM 91 C UNK 0 1.396 5.435 1.160 0.00 0.00 C+0 HETATM 92 O UNK 0 2.377 5.031 1.832 0.00 0.00 O+0 HETATM 93 C UNK 0 0.323 6.207 1.882 0.00 0.00 C+0 HETATM 94 C UNK 0 0.534 7.657 1.919 0.00 0.00 C+0 HETATM 95 C UNK 0 0.576 8.248 0.540 0.00 0.00 C+0 HETATM 96 C UNK 0 1.788 8.306 -0.107 0.00 0.00 C+0 HETATM 97 C UNK 0 1.850 8.826 -1.386 0.00 0.00 C+0 HETATM 98 C UNK 0 0.726 9.291 -2.037 0.00 0.00 C+0 HETATM 99 O UNK 0 0.817 9.801 -3.313 0.00 0.00 O+0 HETATM 100 C UNK 0 -0.481 9.215 -1.348 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.557 8.702 -0.078 0.00 0.00 C+0 HETATM 102 N UNK 0 0.147 5.551 3.197 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.670 4.410 3.249 0.00 0.00 C+0 HETATM 104 O UNK 0 -1.208 4.057 2.138 0.00 0.00 O+0 HETATM 105 C UNK 0 -0.985 3.544 4.414 0.00 0.00 C+0 HETATM 106 N UNK 0 -1.716 2.380 3.863 0.00 0.00 N+0 HETATM 107 C UNK 0 -2.954 2.561 3.244 0.00 0.00 C+0 HETATM 108 O UNK 0 -3.556 3.627 3.183 0.00 0.00 O+0 HETATM 109 C UNK 0 -3.606 1.348 2.567 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.051 1.483 1.141 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.432 0.497 0.166 0.00 0.00 C+0 HETATM 112 N UNK 0 -4.202 -0.646 0.364 0.00 0.00 N+0 HETATM 113 O UNK 0 -3.014 0.680 -1.050 0.00 0.00 O+0 HETATM 114 N UNK 0 -5.026 1.372 2.612 0.00 0.00 N+0 HETATM 115 C UNK 0 -5.772 0.328 3.274 0.00 0.00 C+0 HETATM 116 O UNK 0 -5.077 -0.611 3.825 0.00 0.00 O+0 HETATM 117 C UNK 0 -7.201 0.230 3.368 0.00 0.00 C+0 HETATM 118 N UNK 0 -7.618 -1.083 3.923 0.00 0.00 N+0 HETATM 119 C UNK 0 -7.982 1.235 4.113 0.00 0.00 C+0 HETATM 120 C UNK 0 -7.921 2.651 3.663 0.00 0.00 C+0 HETATM 121 C UNK 0 -8.886 3.419 4.594 0.00 0.00 C+0 HETATM 122 C UNK 0 -8.874 4.848 4.169 0.00 0.00 C+0 HETATM 123 N UNK 0 -9.777 5.631 5.007 0.00 0.00 N+0 HETATM 124 C UNK 0 7.952 -2.947 -1.467 0.00 0.00 C+0 HETATM 125 C UNK 0 8.414 -4.370 -1.785 0.00 0.00 C+0 HETATM 126 C UNK 0 8.932 -2.273 -0.530 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.810 1.093 -5.627 0.00 0.00 C+0 HETATM 128 O UNK 0 -5.690 2.166 -6.324 0.00 0.00 O+0 HETATM 129 N UNK 0 -6.856 0.950 -4.719 0.00 0.00 N+0 HETATM 130 C UNK 0 -7.810 2.085 -4.566 0.00 0.00 C+0 HETATM 131 C UNK 0 -7.262 2.982 -3.510 0.00 0.00 C+0 HETATM 132 O UNK 0 -6.221 2.614 -2.905 0.00 0.00 O+0 HETATM 133 N UNK 0 -7.803 4.222 -3.118 0.00 0.00 N+0 HETATM 134 C UNK 0 -7.185 5.020 -2.062 0.00 0.00 C+0 HETATM 135 C UNK 0 -7.157 4.245 -0.787 0.00 0.00 C+0 HETATM 136 O UNK 0 -7.625 3.133 -0.728 0.00 0.00 O+0 HETATM 137 C UNK 0 -9.155 1.543 -4.282 0.00 0.00 C+0 HETATM 138 C UNK 0 -9.210 0.729 -3.004 0.00 0.00 C+0 HETATM 139 C UNK 0 -10.207 2.611 -4.206 0.00 0.00 C+0 HETATM 140 H UNK 0 -4.277 -2.330 -2.075 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.747 -2.492 -3.161 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.744 -1.335 -1.824 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.469 -0.685 -3.312 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.950 0.279 -3.132 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.957 -1.334 -4.915 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.592 -2.018 -6.315 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.864 -3.029 -5.641 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.438 -2.609 -4.561 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.930 -0.474 -6.893 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.637 1.721 -6.616 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.522 2.506 -5.872 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.107 1.411 -7.267 0.00 0.00 H+0 HETATM 153 H UNK 0 0.244 0.543 -4.841 0.00 0.00 H+0 HETATM 154 H UNK 0 2.735 1.437 -4.516 0.00 0.00 H+0 HETATM 155 H UNK 0 1.721 3.736 -4.356 0.00 0.00 H+0 HETATM 156 H UNK 0 2.958 4.203 -5.529 0.00 0.00 H+0 HETATM 157 H UNK 0 3.437 3.463 -3.938 0.00 0.00 H+0 HETATM 158 H UNK 0 3.506 1.234 -7.130 0.00 0.00 H+0 HETATM 159 H UNK 0 6.938 2.415 -6.856 0.00 0.00 H+0 HETATM 160 H UNK 0 5.926 3.258 -8.063 0.00 0.00 H+0 HETATM 161 H UNK 0 5.517 1.209 -9.047 0.00 0.00 H+0 HETATM 162 H UNK 0 6.382 -1.886 -7.574 0.00 0.00 H+0 HETATM 163 H UNK 0 5.609 -0.972 -9.723 0.00 0.00 H+0 HETATM 164 H UNK 0 4.830 -2.565 -9.395 0.00 0.00 H+0 HETATM 165 H UNK 0 3.307 0.102 -10.510 0.00 0.00 H+0 HETATM 166 H UNK 0 3.567 -2.212 -6.931 0.00 0.00 H+0 HETATM 167 H UNK 0 4.595 -4.201 -4.389 0.00 0.00 H+0 HETATM 168 H UNK 0 3.159 -1.643 -3.525 0.00 0.00 H+0 HETATM 169 H UNK 0 3.053 -3.248 -2.809 0.00 0.00 H+0 HETATM 170 H UNK 0 1.565 -1.219 -5.772 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.319 -4.985 -5.871 0.00 0.00 H+0 HETATM 172 H UNK 0 1.680 -5.100 -4.196 0.00 0.00 H+0 HETATM 173 H UNK 0 5.802 -1.737 -3.177 0.00 0.00 H+0 HETATM 174 H UNK 0 6.203 -1.901 -0.762 0.00 0.00 H+0 HETATM 175 H UNK 0 6.972 -4.602 0.336 0.00 0.00 H+0 HETATM 176 H UNK 0 6.362 -3.899 3.223 0.00 0.00 H+0 HETATM 177 H UNK 0 6.163 -5.763 1.734 0.00 0.00 H+0 HETATM 178 H UNK 0 4.408 -5.556 1.631 0.00 0.00 H+0 HETATM 179 H UNK 0 6.960 -6.431 4.413 0.00 0.00 H+0 HETATM 180 H UNK 0 5.732 -7.986 6.185 0.00 0.00 H+0 HETATM 181 H UNK 0 3.137 -8.970 6.464 0.00 0.00 H+0 HETATM 182 H UNK 0 0.905 -8.971 5.363 0.00 0.00 H+0 HETATM 183 H UNK 0 0.577 -7.687 3.365 0.00 0.00 H+0 HETATM 184 H UNK 0 2.405 -6.379 2.373 0.00 0.00 H+0 HETATM 185 H UNK 0 3.902 -2.476 2.828 0.00 0.00 H+0 HETATM 186 H UNK 0 2.559 -1.815 4.162 0.00 0.00 H+0 HETATM 187 H UNK 0 4.193 -1.626 6.742 0.00 0.00 H+0 HETATM 188 H UNK 0 4.300 -0.746 5.203 0.00 0.00 H+0 HETATM 189 H UNK 0 1.807 -0.692 6.945 0.00 0.00 H+0 HETATM 190 H UNK 0 2.067 0.246 5.463 0.00 0.00 H+0 HETATM 191 H UNK 0 3.444 0.624 8.205 0.00 0.00 H+0 HETATM 192 H UNK 0 2.321 1.668 7.333 0.00 0.00 H+0 HETATM 193 H UNK 0 4.118 2.699 6.260 0.00 0.00 H+0 HETATM 194 H UNK 0 5.633 0.460 8.212 0.00 0.00 H+0 HETATM 195 H UNK 0 6.520 2.200 4.713 0.00 0.00 H+0 HETATM 196 H UNK 0 6.441 0.433 4.551 0.00 0.00 H+0 HETATM 197 H UNK 0 1.564 -2.947 6.715 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.293 -3.164 5.516 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.209 -4.928 6.638 0.00 0.00 H+0 HETATM 200 H UNK 0 0.104 -5.835 5.134 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.325 -4.521 6.785 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.031 -6.132 7.510 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.539 -4.117 2.835 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.854 -3.295 1.692 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.442 -5.068 1.715 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.659 -4.657 0.405 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.247 -2.152 -0.852 0.00 0.00 H+0 HETATM 208 H UNK 0 1.723 -3.602 1.018 0.00 0.00 H+0 HETATM 209 H UNK 0 1.850 -3.033 -0.644 0.00 0.00 H+0 HETATM 210 H UNK 0 1.010 -4.869 -1.172 0.00 0.00 H+0 HETATM 211 H UNK 0 1.094 -1.233 1.671 0.00 0.00 H+0 HETATM 212 H UNK 0 2.489 0.781 1.106 0.00 0.00 H+0 HETATM 213 H UNK 0 0.931 1.097 1.914 0.00 0.00 H+0 HETATM 214 H UNK 0 0.884 3.173 0.911 0.00 0.00 H+0 HETATM 215 H UNK 0 3.235 4.778 -0.991 0.00 0.00 H+0 HETATM 216 H UNK 0 1.901 4.516 -2.134 0.00 0.00 H+0 HETATM 217 H UNK 0 0.442 5.583 -0.700 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.601 5.944 1.300 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.171 8.194 2.583 0.00 0.00 H+0 HETATM 220 H UNK 0 1.551 7.862 2.365 0.00 0.00 H+0 HETATM 221 H UNK 0 2.668 7.951 0.403 0.00 0.00 H+0 HETATM 222 H UNK 0 2.811 8.866 -1.888 0.00 0.00 H+0 HETATM 223 H UNK 0 0.713 9.215 -4.146 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.358 9.572 -1.843 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.498 8.654 0.423 0.00 0.00 H+0 HETATM 226 H UNK 0 0.607 5.918 4.044 0.00 0.00 H+0 HETATM 227 H UNK 0 -1.612 4.047 5.170 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.043 3.203 4.906 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.257 1.460 3.978 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.194 0.450 3.009 0.00 0.00 H+0 HETATM 231 H UNK 0 -3.469 2.482 0.791 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.936 1.580 1.201 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.773 -1.605 0.169 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.172 -0.614 0.686 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.561 2.130 2.162 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.625 0.186 2.314 0.00 0.00 H+0 HETATM 237 H UNK 0 -7.505 -1.825 3.204 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.113 -1.285 4.802 0.00 0.00 H+0 HETATM 239 H UNK 0 -7.638 1.232 5.190 0.00 0.00 H+0 HETATM 240 H UNK 0 -9.051 0.886 4.171 0.00 0.00 H+0 HETATM 241 H UNK 0 -8.236 2.852 2.643 0.00 0.00 H+0 HETATM 242 H UNK 0 -6.899 3.079 3.817 0.00 0.00 H+0 HETATM 243 H UNK 0 -8.603 3.254 5.649 0.00 0.00 H+0 HETATM 244 H UNK 0 -9.888 3.000 4.346 0.00 0.00 H+0 HETATM 245 H UNK 0 -9.229 4.943 3.128 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.841 5.221 4.280 0.00 0.00 H+0 HETATM 247 H UNK 0 -10.479 4.986 5.471 0.00 0.00 H+0 HETATM 248 H UNK 0 -10.310 6.330 4.414 0.00 0.00 H+0 HETATM 249 H UNK 0 7.981 -2.392 -2.426 0.00 0.00 H+0 HETATM 250 H UNK 0 8.621 -4.955 -0.886 0.00 0.00 H+0 HETATM 251 H UNK 0 9.335 -4.282 -2.391 0.00 0.00 H+0 HETATM 252 H UNK 0 7.638 -4.817 -2.448 0.00 0.00 H+0 HETATM 253 H UNK 0 9.563 -3.100 -0.105 0.00 0.00 H+0 HETATM 254 H UNK 0 8.429 -1.683 0.233 0.00 0.00 H+0 HETATM 255 H UNK 0 9.643 -1.615 -1.077 0.00 0.00 H+0 HETATM 256 H UNK 0 -7.079 0.139 -4.114 0.00 0.00 H+0 HETATM 257 H UNK 0 -7.776 2.644 -5.503 0.00 0.00 H+0 HETATM 258 H UNK 0 -8.643 4.608 -3.575 0.00 0.00 H+0 HETATM 259 H UNK 0 -7.809 5.903 -1.871 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.172 5.365 -2.361 0.00 0.00 H+0 HETATM 261 H UNK 0 -6.705 4.680 0.119 0.00 0.00 H+0 HETATM 262 H UNK 0 -9.433 0.902 -5.166 0.00 0.00 H+0 HETATM 263 H UNK 0 -8.223 0.589 -2.530 0.00 0.00 H+0 HETATM 264 H UNK 0 -9.870 1.239 -2.258 0.00 0.00 H+0 HETATM 265 H UNK 0 -9.624 -0.268 -3.229 0.00 0.00 H+0 HETATM 266 H UNK 0 -10.081 3.393 -4.956 0.00 0.00 H+0 HETATM 267 H UNK 0 -11.186 2.067 -4.372 0.00 0.00 H+0 HETATM 268 H UNK 0 -10.251 2.978 -3.157 0.00 0.00 H+0 CONECT 1 2 140 141 142 CONECT 2 1 3 143 144 CONECT 3 2 4 5 145 CONECT 4 3 146 147 148 CONECT 5 3 6 127 149 CONECT 6 5 7 150 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 151 152 CONECT 10 9 11 153 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 154 CONECT 14 13 155 156 157 CONECT 15 13 16 158 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 159 160 CONECT 19 18 20 161 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 25 162 CONECT 23 22 24 163 164 CONECT 24 23 165 CONECT 25 22 26 166 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 35 167 CONECT 29 28 30 168 169 CONECT 30 29 31 34 CONECT 31 30 32 170 CONECT 32 31 33 CONECT 33 32 34 171 CONECT 34 33 30 172 CONECT 35 28 36 173 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 124 174 CONECT 39 38 40 175 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 53 176 CONECT 43 42 44 177 178 CONECT 44 43 45 52 CONECT 45 44 46 179 CONECT 46 45 47 180 CONECT 47 46 48 52 CONECT 48 47 49 181 CONECT 49 48 50 182 CONECT 50 49 51 183 CONECT 51 50 52 184 CONECT 52 51 44 47 CONECT 53 42 54 185 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 64 186 CONECT 57 56 58 187 188 CONECT 58 57 59 189 190 CONECT 59 58 60 191 192 CONECT 60 59 61 193 CONECT 61 60 62 63 CONECT 62 61 194 CONECT 63 61 195 196 CONECT 64 56 65 197 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 198 CONECT 68 67 69 199 200 CONECT 69 68 70 71 CONECT 70 69 201 202 CONECT 71 69 CONECT 72 67 73 203 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 204 205 CONECT 76 75 77 206 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 82 207 CONECT 80 79 81 208 209 CONECT 81 80 210 CONECT 82 79 83 211 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 212 213 CONECT 86 85 87 214 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 215 216 CONECT 90 89 91 217 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 102 218 CONECT 94 93 95 219 220 CONECT 95 94 96 101 CONECT 96 95 97 221 CONECT 97 96 98 222 CONECT 98 97 99 100 CONECT 99 98 223 CONECT 100 98 101 224 CONECT 101 100 95 225 CONECT 102 93 103 226 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 227 228 CONECT 106 105 107 229 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 114 230 CONECT 110 109 111 231 232 CONECT 111 110 112 113 CONECT 112 111 233 234 CONECT 113 111 CONECT 114 109 115 235 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 118 119 236 CONECT 118 117 237 238 CONECT 119 117 120 239 240 CONECT 120 119 121 241 242 CONECT 121 120 122 243 244 CONECT 122 121 123 245 246 CONECT 123 122 247 248 CONECT 124 38 125 126 249 CONECT 125 124 250 251 252 CONECT 126 124 253 254 255 CONECT 127 5 128 129 CONECT 128 127 CONECT 129 127 130 256 CONECT 130 129 131 137 257 CONECT 131 130 132 133 CONECT 132 131 CONECT 133 131 134 258 CONECT 134 133 135 259 260 CONECT 135 134 136 261 CONECT 136 135 CONECT 137 130 138 139 262 CONECT 138 137 263 264 265 CONECT 139 137 266 267 268 CONECT 140 1 CONECT 141 1 CONECT 142 1 CONECT 143 2 CONECT 144 2 CONECT 145 3 CONECT 146 4 CONECT 147 4 CONECT 148 4 CONECT 149 5 CONECT 150 6 CONECT 151 9 CONECT 152 9 CONECT 153 10 CONECT 154 13 CONECT 155 14 CONECT 156 14 CONECT 157 14 CONECT 158 15 CONECT 159 18 CONECT 160 18 CONECT 161 19 CONECT 162 22 CONECT 163 23 CONECT 164 23 CONECT 165 24 CONECT 166 25 CONECT 167 28 CONECT 168 29 CONECT 169 29 CONECT 170 31 CONECT 171 33 CONECT 172 34 CONECT 173 35 CONECT 174 38 CONECT 175 39 CONECT 176 42 CONECT 177 43 CONECT 178 43 CONECT 179 45 CONECT 180 46 CONECT 181 48 CONECT 182 49 CONECT 183 50 CONECT 184 51 CONECT 185 53 CONECT 186 56 CONECT 187 57 CONECT 188 57 CONECT 189 58 CONECT 190 58 CONECT 191 59 CONECT 192 59 CONECT 193 60 CONECT 194 62 CONECT 195 63 CONECT 196 63 CONECT 197 64 CONECT 198 67 CONECT 199 68 CONECT 200 68 CONECT 201 70 CONECT 202 70 CONECT 203 72 CONECT 204 75 CONECT 205 75 CONECT 206 76 CONECT 207 79 CONECT 208 80 CONECT 209 80 CONECT 210 81 CONECT 211 82 CONECT 212 85 CONECT 213 85 CONECT 214 86 CONECT 215 89 CONECT 216 89 CONECT 217 90 CONECT 218 93 CONECT 219 94 CONECT 220 94 CONECT 221 96 CONECT 222 97 CONECT 223 99 CONECT 224 100 CONECT 225 101 CONECT 226 102 CONECT 227 105 CONECT 228 105 CONECT 229 106 CONECT 230 109 CONECT 231 110 CONECT 232 110 CONECT 233 112 CONECT 234 112 CONECT 235 114 CONECT 236 117 CONECT 237 118 CONECT 238 118 CONECT 239 119 CONECT 240 119 CONECT 241 120 CONECT 242 120 CONECT 243 121 CONECT 244 121 CONECT 245 122 CONECT 246 122 CONECT 247 123 CONECT 248 123 CONECT 249 124 CONECT 250 125 CONECT 251 125 CONECT 252 125 CONECT 253 126 CONECT 254 126 CONECT 255 126 CONECT 256 129 CONECT 257 130 CONECT 258 133 CONECT 259 134 CONECT 260 134 CONECT 261 135 CONECT 262 137 CONECT 263 138 CONECT 264 138 CONECT 265 138 CONECT 266 139 CONECT 267 139 CONECT 268 139 MASTER 0 0 0 0 0 0 0 0 268 0 542 0 END SMILES for NP0006983 (Salivaricin P)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H] INCHI for NP0006983 (Salivaricin P)InChI=1S/C85H129N29O24S/c1-8-44(6)71(84(138)114-69(42(2)3)82(136)93-24-25-115)112-68(125)38-97-72(126)45(7)103-64(121)35-101-77(131)60(40-139)111-79(133)56(28-48-32-92-41-102-48)110-83(137)70(43(4)5)113-81(135)55(27-47-31-95-52-16-10-9-14-50(47)52)109-78(132)53(17-13-23-94-85(90)91)107-80(134)58(30-62(89)119)105-67(124)37-100-76(130)59(39-116)106-65(122)34-96-63(120)33-98-74(128)54(26-46-18-20-49(117)21-19-46)104-66(123)36-99-75(129)57(29-61(88)118)108-73(127)51(87)15-11-12-22-86/h9-10,14,16,18-21,25,31-32,41-45,51,53-60,69-71,95,116-117,139H,8,11-13,15,17,22-24,26-30,33-40,86-87H2,1-7H3,(H2,88,118)(H2,89,119)(H,92,102)(H,93,136)(H,96,120)(H,97,126)(H,98,128)(H,99,129)(H,100,130)(H,101,131)(H,103,121)(H,104,123)(H,105,124)(H,106,122)(H,107,134)(H,108,127)(H,109,132)(H,110,137)(H,111,133)(H,112,125)(H,113,135)(H,114,138)(H4,90,91,94)/t44-,45-,51-,53-,54-,55-,56-,57-,58-,59-,60-,69-,70-,71-/m0/s1 3D Structure for NP0006983 (Salivaricin P) | 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| Synonyms |
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| Chemical Formula | C85H129N29O24S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1973.2100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1971.94860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-({[(1S)-1-({[({[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(1H-imidazol-5-yl)-1-{[(1R)-1-[({[(1S)-1-[({[(1S,2S)-2-methyl-1-{[(1S)-2-methyl-1-[(2-oxoethyl)carbamoyl]propyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-2-carbamoylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)-2-[(2S)-2,6-diaminohexanamido]butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-({[(1S)-1-({[({[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-(3H-imidazol-4-yl)-1-{[(1R)-1-[({[(1S)-1-[({[(1S,2S)-2-methyl-1-{[(1S)-2-methyl-1-[(2-oxoethyl)carbamoyl]propyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-2-carbamoylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)-2-[(2S)-2,6-diaminohexanamido]succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H129N29O24S/c1-8-44(6)71(84(138)114-69(42(2)3)82(136)93-24-25-115)112-68(125)38-97-72(126)45(7)103-64(121)35-101-77(131)60(40-139)111-79(133)56(28-48-32-92-41-102-48)110-83(137)70(43(4)5)113-81(135)55(27-47-31-95-52-16-10-9-14-50(47)52)109-78(132)53(17-13-23-94-85(90)91)107-80(134)58(30-62(89)119)105-67(124)37-100-76(130)59(39-116)106-65(122)34-96-63(120)33-98-74(128)54(26-46-18-20-49(117)21-19-46)104-66(123)36-99-75(129)57(29-61(88)118)108-73(127)51(87)15-11-12-22-86/h9-10,14,16,18-21,25,31-32,41-45,51,53-60,69-71,95,116-117,139H,8,11-13,15,17,22-24,26-30,33-40,86-87H2,1-7H3,(H2,88,118)(H2,89,119)(H,92,102)(H,93,136)(H,96,120)(H,97,126)(H,98,128)(H,99,129)(H,100,130)(H,101,131)(H,103,121)(H,104,123)(H,105,124)(H,106,122)(H,107,134)(H,108,127)(H,109,132)(H,110,137)(H,111,133)(H,112,125)(H,113,135)(H,114,138)(H4,90,91,94)/t44-,45-,51-,53-,54-,55-,56-,57-,58-,59-,60-,69-,70-,71-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PMLDSUSBRKQBNO-LFXXSCORSA-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 polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA016217 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439947 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587600 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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