Showing NP-Card for Thiopeptin B (NP0021632)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:54:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021632 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiopeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thiopeptin B is found in Streptomyces and Streptomyces tateyamensis. Thiopeptin B was first documented in 1970 (PMID: 5453305). Based on a literature review very few articles have been published on 2-({2-[({2-[(11E)-37-(butan-2-yl)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-23-sulfanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]Tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,51,54,57,60-icosaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021632 (Thiopeptin B)
Mrv1652307042108013D
198207 0 0 0 0 999 V2000
-7.3905 13.8558 4.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
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86172 1 1 0 0 0
87173 1 1 0 0 0
88174 1 0 0 0 0
88175 1 0 0 0 0
88176 1 0 0 0 0
89177 1 0 0 0 0
89178 1 0 0 0 0
90179 1 0 0 0 0
90180 1 0 0 0 0
90181 1 0 0 0 0
91182 1 0 0 0 0
92183 1 6 0 0 0
93184 1 0 0 0 0
94185 1 0 0 0 0
97186 1 1 0 0 0
98187 1 0 0 0 0
98188 1 0 0 0 0
98189 1 0 0 0 0
99190 1 0 0 0 0
100191 1 0 0 0 0
104192 1 6 0 0 0
105193 1 0 0 0 0
109194 1 1 0 0 0
110195 1 0 0 0 0
110196 1 0 0 0 0
110197 1 0 0 0 0
114198 1 0 0 0 0
M END
3D MOL for NP0021632 (Thiopeptin B)
RDKit 3D
198207 0 0 0 0 0 0 0 0999 V2000
-7.3905 13.8558 4.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4388 12.8897 4.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 11.9643 3.8106 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 10.8993 3.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 10.7138 4.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1800 8.9020 2.6419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 8.3785 3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 8.8908 4.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 7.1566 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 6.6497 4.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9374 5.4575 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 4.5779 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 3.5392 0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 2.5992 -0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1975 1.5132 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.4855 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -0.0223 0.4933 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -0.5201 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 0.4809 0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6508 -1.6861 1.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8952 -4.5617 1.9419 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -5.2141 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -4.2520 2.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -6.4863 1.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0625 -7.0611 2.6825 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1292 -6.1291 3.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 -8.3606 2.4970 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.7384 -6.2886 -2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0304 -2.5264 -2.4132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9510 -2.0933 -3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 -3.9316 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4766 -0.0305 -4.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 0.2802 -5.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 0.8008 -4.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3674 0.8950 -5.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 2.0084 -4.5579 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 2.3047 -2.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 1.5445 -3.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 3.2258 -1.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6015 4.2811 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 4.8812 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 3.9504 -2.2163 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 3.7325 -3.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 4.6789 -4.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 2.6423 -3.4218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5828 1.4454 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 3.2360 -3.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 3.3500 -4.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 4.4160 -4.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 2.3449 -5.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 2.7862 -6.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 0.9496 -4.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 0.4196 -3.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -0.4935 -3.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 0.8140 -3.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2999 1.4507 -4.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 1.6619 -2.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4947 1.8502 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9444 3.0223 -0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1365 0.7541 -0.4404 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6112 0.7552 -0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4013 -0.3037 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9143 0.7075 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4387 0.7093 -2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4981 -0.4893 -0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8400 -1.0565 0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4904 -0.7984 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9084 -1.3087 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4856 -1.6286 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9212 -2.2100 4.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7631 -2.4248 5.2259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9588 -2.9023 6.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7660 -3.3699 4.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 -2.5530 3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 -2.3350 2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -1.7752 1.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -1.4174 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3432 -0.7634 0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2039 0.6165 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -2.7749 2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -3.3613 3.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -2.6024 1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -1.4988 1.3314 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1306 -1.2191 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 6.5389 2.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 12.9784 6.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 12.2386 6.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 13.9972 7.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6377 14.5887 5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 13.8600 3.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 12.1178 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 9.5408 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2034 8.3352 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9324 0.2891 -5.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 -0.1273 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2700 0.9407 -4.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4899 2.5193 -4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7641 1.2946 -5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 2.2253 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0910 1.1150 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0410 1.7401 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8204 -1.2713 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6956 -0.0077 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3259 -0.5609 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5602 -0.2078 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5965 1.6497 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7364 1.2658 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9404 1.1597 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8260 -0.3270 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 -1.2126 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 -2.2039 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3902 -0.2438 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 -1.4508 3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 -1.4861 5.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -2.2149 6.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4452 0.8793 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5235 -0.2126 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0661 13.8175 7.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
33 35 1 1
33 36 1 0
36 37 1 0
36 38 1 0
32 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 2 0
48 49 1 0
47 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
65 68 1 6
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 2 3
76 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
86 91 1 0
91 92 1 0
92 93 1 0
93 94 2 0
94 95 1 0
95 96 2 0
96 97 1 0
97 98 1 0
97 99 1 0
96100 1 0
100101 2 0
101102 1 0
102103 2 0
103104 1 0
104105 1 0
101106 1 0
106107 2 0
106108 1 0
108109 1 0
109110 1 0
14111 2 0
2112 1 0
112113 2 0
112114 1 0
111 11 1 0
67 15 1 0
104 92 1 0
65 17 1 0
103 95 1 0
22 18 1 0
109 23 1 0
31 27 1 0
46 42 1 0
64 60 1 0
1115 1 0
1116 1 0
3117 1 0
7118 1 0
7119 1 0
8120 1 0
12121 1 0
17122 1 6
19123 1 0
23124 1 6
24125 1 0
28126 1 0
32127 1 6
34128 1 0
34129 1 0
34130 1 0
35131 1 0
36132 1 1
37133 1 0
37134 1 0
37135 1 0
38136 1 0
39137 1 0
42138 1 6
43139 1 0
43140 1 0
48141 1 0
49142 1 0
49143 1 0
49144 1 0
50145 1 0
53146 1 6
54147 1 1
55148 1 0
55149 1 0
55150 1 0
56151 1 0
57152 1 0
61153 1 0
66154 1 0
66155 1 0
67156 1 0
67157 1 0
68158 1 0
71159 1 6
72160 1 0
72161 1 0
72162 1 0
73163 1 0
77164 1 0
77165 1 0
78166 1 0
81167 1 1
82168 1 0
82169 1 0
82170 1 0
83171 1 0
86172 1 1
87173 1 1
88174 1 0
88175 1 0
88176 1 0
89177 1 0
89178 1 0
90179 1 0
90180 1 0
90181 1 0
91182 1 0
92183 1 6
93184 1 0
94185 1 0
97186 1 1
98187 1 0
98188 1 0
98189 1 0
99190 1 0
100191 1 0
104192 1 6
105193 1 0
109194 1 1
110195 1 0
110196 1 0
110197 1 0
114198 1 0
M END
3D SDF for NP0021632 (Thiopeptin B)
Mrv1652307042108013D
198207 0 0 0 0 999 V2000
-7.3905 13.8558 4.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4388 12.8897 4.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 11.9643 3.8106 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 10.8993 3.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 10.7138 4.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 9.9955 2.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 10.2041 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 8.9020 2.6419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 8.3785 3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 8.8908 4.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 7.1566 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 6.6497 4.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 5.2881 3.1697 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 5.4575 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 4.5779 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 3.5392 0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 2.5992 -0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1975 1.5132 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.4855 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -0.0223 0.4933 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -0.5201 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 0.4809 0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6508 -1.6861 1.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9749 -1.8044 2.8962 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 -2.1230 3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 -1.2968 4.7379 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1478 -3.1567 2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 -3.0570 2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 -4.5617 1.9419 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -5.2141 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -4.2520 2.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -6.4863 1.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2700 3.9504 -2.2163 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 3.7325 -3.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 4.6789 -4.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 2.6423 -3.4218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5828 1.4454 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 3.2360 -3.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 3.3500 -4.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 4.4160 -4.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 2.3449 -5.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 2.7862 -6.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 0.9496 -4.8657 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 0.4196 -3.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -0.4935 -3.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 0.8140 -3.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2999 1.4507 -4.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 1.6619 -2.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4947 1.8502 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9444 3.0223 -0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1365 0.7541 -0.4404 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6112 0.7552 -0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4013 -0.3037 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9143 0.7075 -2.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4387 0.7093 -2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4981 -0.4893 -0.5483 N 0 0 2 0 0 0 0 0 0 0 0 0
6.8400 -1.0565 0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4904 -0.7984 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9084 -1.3087 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4856 -1.6286 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9212 -2.2100 4.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7631 -2.4248 5.2259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9588 -2.9023 6.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7660 -3.3699 4.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 -2.5530 3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 -2.3350 2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -1.7752 1.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -1.4174 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3432 -0.7634 0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2039 0.6165 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -2.7749 2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -3.3613 3.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -2.6024 1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -1.4988 1.3314 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1306 -1.2191 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 6.5389 2.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 12.9784 6.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 12.2386 6.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 13.9972 7.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6377 14.5887 5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 13.8600 3.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 12.1178 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 9.5408 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5109 10.9750 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 8.3352 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 7.0230 5.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 2.1985 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 2.2451 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 -2.5728 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 -1.6292 3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 -2.2184 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -7.1858 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7393 -0.7927 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2719 5.0775 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 3.8692 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 6.0153 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 4.5507 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 4.8180 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 2.3494 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 0.9941 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 1.6014 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 0.6379 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 3.5699 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4215 3.8269 -6.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 2.0839 -7.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 0.2891 -5.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 -0.1273 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2700 0.9407 -4.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4899 2.5193 -4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7641 1.2946 -5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 2.2253 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0910 1.1150 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0410 1.7401 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8204 -1.2713 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6956 -0.0077 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3259 -0.5609 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5602 -0.2078 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5965 1.6497 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7364 1.2658 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9404 1.1597 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8260 -0.3270 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 -1.2126 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 -2.2039 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3902 -0.2438 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 -1.4508 3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 -1.4861 5.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -2.2149 6.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 -3.9069 6.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 -2.8645 7.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8799 -3.9237 5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 -3.0097 4.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -1.0894 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 0.8793 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1078 -0.5555 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -1.4107 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 -1.9521 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 -0.2126 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0661 13.8175 7.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 3 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
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 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
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24 25 1 0 0 0 0
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29 30 1 0 0 0 0
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32 39 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
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50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
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63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
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68 69 1 0 0 0 0
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71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 2 3 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
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79 81 1 0 0 0 0
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81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
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89 90 1 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
96100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
101106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
14111 2 0 0 0 0
2112 1 0 0 0 0
112113 2 0 0 0 0
112114 1 0 0 0 0
111 11 1 0 0 0 0
67 15 1 0 0 0 0
104 92 1 0 0 0 0
65 17 1 0 0 0 0
103 95 1 0 0 0 0
22 18 1 0 0 0 0
109 23 1 0 0 0 0
31 27 1 0 0 0 0
46 42 1 0 0 0 0
64 60 1 0 0 0 0
1115 1 0 0 0 0
1116 1 0 0 0 0
3117 1 0 0 0 0
7118 1 0 0 0 0
7119 1 0 0 0 0
8120 1 0 0 0 0
12121 1 0 0 0 0
17122 1 6 0 0 0
19123 1 0 0 0 0
23124 1 6 0 0 0
24125 1 0 0 0 0
28126 1 0 0 0 0
32127 1 6 0 0 0
34128 1 0 0 0 0
34129 1 0 0 0 0
34130 1 0 0 0 0
35131 1 0 0 0 0
36132 1 1 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
37135 1 0 0 0 0
38136 1 0 0 0 0
39137 1 0 0 0 0
42138 1 6 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
48141 1 0 0 0 0
49142 1 0 0 0 0
49143 1 0 0 0 0
49144 1 0 0 0 0
50145 1 0 0 0 0
53146 1 6 0 0 0
54147 1 1 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
55150 1 0 0 0 0
56151 1 0 0 0 0
57152 1 0 0 0 0
61153 1 0 0 0 0
66154 1 0 0 0 0
66155 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 0 0 0 0
71159 1 6 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
77164 1 0 0 0 0
77165 1 0 0 0 0
78166 1 0 0 0 0
81167 1 1 0 0 0
82168 1 0 0 0 0
82169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 0 0 0 0
86172 1 1 0 0 0
87173 1 1 0 0 0
88174 1 0 0 0 0
88175 1 0 0 0 0
88176 1 0 0 0 0
89177 1 0 0 0 0
89178 1 0 0 0 0
90179 1 0 0 0 0
90180 1 0 0 0 0
90181 1 0 0 0 0
91182 1 0 0 0 0
92183 1 6 0 0 0
93184 1 0 0 0 0
94185 1 0 0 0 0
97186 1 1 0 0 0
98187 1 0 0 0 0
98188 1 0 0 0 0
98189 1 0 0 0 0
99190 1 0 0 0 0
100191 1 0 0 0 0
104192 1 6 0 0 0
105193 1 0 0 0 0
109194 1 1 0 0 0
110195 1 0 0 0 0
110196 1 0 0 0 0
110197 1 0 0 0 0
114198 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021632
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=N[C@@]2([H])C3=C([H])SC(=N3)[C@]3([H])N([H])C(=S)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)[C@]4([H])N=C(SC4([H])[H])\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)[C@@]2(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@@]2([H])C([H])=C([H])C4=C(C([H])=C(N=C4[C@@]2([H])O[H])C(=O)O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[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])[H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H84N18O18S6/c1-14-26(3)47-61(102)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72-19-18-40(65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(104)105)80-52(72)42-21-112-66(82-42)49(34(11)108-69(106)41-20-37(32(9)91)36-16-17-39(78-47)51(94)50(36)79-41)88-63(109)46-25-113-67(85-46)53(71(13,107)35(12)93)89-60(101)44-23-110-64(83-44)38(15-2)81-62(103)48(33(10)92)87-59(100)45-24-114-70(72)86-45/h15-17,20-22,24-26,29-30,32-35,39,44,47-49,51-53,78,91-94,107H,4-5,8,14,18-19,23H2,1-3,6-7,9-13H3,(H,73,96)(H,74,95)(H,75,99)(H,76,102)(H,77,97)(H,81,103)(H,87,100)(H,88,109)(H,89,101)(H,90,98)(H,104,105)/b38-15+/t26-,29+,30-,32+,33-,34-,35+,39-,44+,47-,48-,49+,51-,52-,53+,71+,72+/m0/s1
> <INCHI_KEY>
IJQDLXUGOSXXAL-DVRIZHICSA-N
> <FORMULA>
C72H84N18O18S6
> <MOLECULAR_WEIGHT>
1681.93
> <EXACT_MASS>
1680.453524981
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
172.08630170293685
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-({2-[(1R,8S,11E,15S,18S,25R,26S,35S,37S,40R,46S,53R,59S)-37-[(2S)-butan-2-yl]-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-60-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <ALOGPS_LOGP>
2.37
> <JCHEM_LOGP>
-2.5861925119127216
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.063611900041806
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.696970320814097
> <JCHEM_PKA_STRONGEST_BASIC>
7.142080650473396
> <JCHEM_POLAR_SURFACE_AREA>
539.8799999999999
> <JCHEM_REFRACTIVITY>
420.7580999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({2-[(1R,8S,11E,15S,18S,25R,26S,35S,37S,40R,46S,53R,59S)-37-[(2S)-butan-2-yl]-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-60-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021632 (Thiopeptin B)
RDKit 3D
198207 0 0 0 0 0 0 0 0999 V2000
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114198 1 0
M END
PDB for NP0021632 (Thiopeptin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -7.391 13.856 4.570 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.439 12.890 4.817 0.00 0.00 C+0 HETATM 3 N UNK 0 -6.166 11.964 3.811 0.00 0.00 N+0 HETATM 4 C UNK 0 -5.245 10.899 3.829 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.552 10.714 4.855 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.057 9.995 2.709 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.811 10.204 1.613 0.00 0.00 C+0 HETATM 8 N UNK 0 -4.180 8.902 2.642 0.00 0.00 N+0 HETATM 9 C UNK 0 -3.260 8.379 3.550 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.077 8.891 4.672 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.451 7.157 3.187 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.515 6.650 4.048 0.00 0.00 C+0 HETATM 13 S UNK 0 -0.955 5.288 3.170 0.00 0.00 S+0 HETATM 14 C UNK 0 -1.937 5.457 1.788 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.008 4.578 0.587 0.00 0.00 C+0 HETATM 16 N UNK 0 -1.267 3.539 0.542 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.246 2.599 -0.570 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.197 1.513 -0.141 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.562 1.486 -0.235 0.00 0.00 C+0 HETATM 20 S UNK 0 -3.924 -0.022 0.493 0.00 0.00 S+0 HETATM 21 C UNK 0 -2.331 -0.520 0.869 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.617 0.481 0.422 0.00 0.00 N+0 HETATM 23 C UNK 0 -1.651 -1.686 1.498 0.00 0.00 C+0 HETATM 24 N UNK 0 -1.975 -1.804 2.896 0.00 0.00 N+0 HETATM 25 C UNK 0 -3.258 -2.123 3.406 0.00 0.00 C+0 HETATM 26 S UNK 0 -3.800 -1.297 4.738 0.00 0.00 S+0 HETATM 27 C UNK 0 -4.148 -3.157 2.809 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.516 -3.057 2.664 0.00 0.00 C+0 HETATM 29 S UNK 0 -5.895 -4.562 1.942 0.00 0.00 S+0 HETATM 30 C UNK 0 -4.323 -5.214 1.869 0.00 0.00 C+0 HETATM 31 N UNK 0 -3.592 -4.252 2.398 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.661 -6.486 1.408 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.063 -7.061 2.683 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.138 -7.199 3.744 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.129 -6.129 3.148 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.354 -8.361 2.497 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.293 -9.533 2.279 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.317 -8.312 1.601 0.00 0.00 O+0 HETATM 39 N UNK 0 -2.670 -6.253 0.385 0.00 0.00 N+0 HETATM 40 C UNK 0 -2.612 -6.847 -0.900 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.477 -7.276 -1.271 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.698 -7.023 -1.850 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.205 -8.465 -1.976 0.00 0.00 C+0 HETATM 44 S UNK 0 -5.672 -8.019 -3.012 0.00 0.00 S+0 HETATM 45 C UNK 0 -5.738 -6.289 -2.499 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.838 -6.224 -1.546 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.511 -5.117 -2.889 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.350 -5.293 -3.923 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.489 -6.576 -4.629 0.00 0.00 C+0 HETATM 50 N UNK 0 -6.461 -3.840 -2.272 0.00 0.00 N+0 HETATM 51 C UNK 0 -5.341 -3.046 -1.968 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.045 -2.829 -0.772 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.419 -2.394 -2.974 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.030 -2.526 -2.413 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.951 -2.093 -3.378 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.836 -3.932 -2.267 0.00 0.00 O+0 HETATM 57 N UNK 0 -4.884 -1.050 -3.179 0.00 0.00 N+0 HETATM 58 C UNK 0 -4.477 -0.031 -4.039 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.293 0.280 -5.022 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.239 0.801 -4.041 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.367 0.895 -5.121 0.00 0.00 C+0 HETATM 62 S UNK 0 -1.207 2.008 -4.558 0.00 0.00 S+0 HETATM 63 C UNK 0 -1.876 2.305 -2.987 0.00 0.00 C+0 HETATM 64 N UNK 0 -2.917 1.545 -3.002 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.482 3.226 -1.863 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.602 4.281 -1.836 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.891 4.881 -0.530 0.00 0.00 C+0 HETATM 68 N UNK 0 -0.270 3.950 -2.216 0.00 0.00 N+0 HETATM 69 C UNK 0 0.702 3.732 -3.178 0.00 0.00 C+0 HETATM 70 O UNK 0 0.829 4.679 -4.070 0.00 0.00 O+0 HETATM 71 C UNK 0 1.651 2.642 -3.422 0.00 0.00 C+0 HETATM 72 C UNK 0 1.583 1.445 -2.557 0.00 0.00 C+0 HETATM 73 N UNK 0 2.987 3.236 -3.162 0.00 0.00 N+0 HETATM 74 C UNK 0 3.991 3.350 -4.137 0.00 0.00 C+0 HETATM 75 O UNK 0 4.701 4.416 -4.165 0.00 0.00 O+0 HETATM 76 C UNK 0 4.314 2.345 -5.150 0.00 0.00 C+0 HETATM 77 C UNK 0 4.500 2.786 -6.401 0.00 0.00 C+0 HETATM 78 N UNK 0 4.437 0.950 -4.866 0.00 0.00 N+0 HETATM 79 C UNK 0 5.164 0.420 -3.784 0.00 0.00 C+0 HETATM 80 O UNK 0 4.618 -0.494 -3.077 0.00 0.00 O+0 HETATM 81 C UNK 0 6.529 0.814 -3.366 0.00 0.00 C+0 HETATM 82 C UNK 0 7.300 1.451 -4.495 0.00 0.00 C+0 HETATM 83 N UNK 0 6.494 1.662 -2.208 0.00 0.00 N+0 HETATM 84 C UNK 0 7.495 1.850 -1.246 0.00 0.00 C+0 HETATM 85 O UNK 0 7.944 3.022 -0.980 0.00 0.00 O+0 HETATM 86 C UNK 0 8.136 0.754 -0.440 0.00 0.00 C+0 HETATM 87 C UNK 0 9.611 0.755 -0.777 0.00 0.00 C+0 HETATM 88 C UNK 0 10.401 -0.304 -0.061 0.00 0.00 C+0 HETATM 89 C UNK 0 9.914 0.708 -2.235 0.00 0.00 C+0 HETATM 90 C UNK 0 11.439 0.709 -2.389 0.00 0.00 C+0 HETATM 91 N UNK 0 7.498 -0.489 -0.548 0.00 0.00 N+0 HETATM 92 C UNK 0 6.840 -1.056 0.572 0.00 0.00 C+0 HETATM 93 C UNK 0 7.490 -0.798 1.850 0.00 0.00 C+0 HETATM 94 C UNK 0 6.908 -1.309 2.942 0.00 0.00 C+0 HETATM 95 C UNK 0 5.486 -1.629 2.895 0.00 0.00 C+0 HETATM 96 C UNK 0 4.921 -2.210 4.030 0.00 0.00 C+0 HETATM 97 C UNK 0 5.763 -2.425 5.226 0.00 0.00 C+0 HETATM 98 C UNK 0 4.959 -2.902 6.406 0.00 0.00 C+0 HETATM 99 O UNK 0 6.766 -3.370 4.971 0.00 0.00 O+0 HETATM 100 C UNK 0 3.590 -2.553 3.946 0.00 0.00 C+0 HETATM 101 C UNK 0 2.847 -2.335 2.799 0.00 0.00 C+0 HETATM 102 N UNK 0 3.413 -1.775 1.729 0.00 0.00 N+0 HETATM 103 C UNK 0 4.732 -1.417 1.767 0.00 0.00 C+0 HETATM 104 C UNK 0 5.343 -0.763 0.592 0.00 0.00 C+0 HETATM 105 O UNK 0 5.204 0.617 0.735 0.00 0.00 O+0 HETATM 106 C UNK 0 1.431 -2.775 2.811 0.00 0.00 C+0 HETATM 107 O UNK 0 1.023 -3.361 3.888 0.00 0.00 O+0 HETATM 108 O UNK 0 0.564 -2.602 1.781 0.00 0.00 O+0 HETATM 109 C UNK 0 -0.154 -1.499 1.331 0.00 0.00 C+0 HETATM 110 C UNK 0 0.131 -1.219 -0.151 0.00 0.00 C+0 HETATM 111 N UNK 0 -2.639 6.539 2.065 0.00 0.00 N+0 HETATM 112 C UNK 0 -5.852 12.978 6.129 0.00 0.00 C+0 HETATM 113 O UNK 0 -4.979 12.239 6.604 0.00 0.00 O+0 HETATM 114 O UNK 0 -6.277 13.997 7.016 0.00 0.00 O+0 HETATM 115 H UNK 0 -7.638 14.589 5.308 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.886 13.860 3.611 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.752 12.118 2.921 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.698 9.541 0.741 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.511 10.975 1.540 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.203 8.335 1.703 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.206 7.023 5.042 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.193 2.199 -0.537 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.237 2.245 -0.667 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.971 -2.573 0.910 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.187 -1.629 3.590 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.181 -2.218 2.948 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.453 -7.186 1.095 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.837 -7.959 4.462 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.114 -7.509 3.282 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.248 -6.242 4.290 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.242 -6.528 3.278 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.872 -8.578 3.502 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.811 -10.440 2.701 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.516 -9.640 1.213 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.196 -9.334 2.896 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.751 -9.117 1.727 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.921 -5.548 0.670 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.393 -6.762 -2.912 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.526 -9.109 -2.525 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.617 -8.855 -1.048 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.981 -4.460 -4.269 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.918 -7.384 -4.006 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.510 -6.828 -5.089 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.188 -6.471 -5.492 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.439 -3.443 -2.005 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.418 -3.023 -3.907 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.931 -2.123 -1.398 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.473 -1.182 -3.020 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.425 -1.898 -4.353 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.188 -2.914 -3.558 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.957 -4.094 -1.800 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.739 -0.793 -2.552 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.429 0.379 -6.097 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.272 5.077 -2.544 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.530 3.869 -2.349 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.908 6.015 -0.621 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.931 4.551 -0.219 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.168 4.818 -1.568 0.00 0.00 H+0 HETATM 159 H UNK 0 1.699 2.349 -4.501 0.00 0.00 H+0 HETATM 160 H UNK 0 0.596 0.994 -2.418 0.00 0.00 H+0 HETATM 161 H UNK 0 2.136 1.601 -1.608 0.00 0.00 H+0 HETATM 162 H UNK 0 2.177 0.638 -3.089 0.00 0.00 H+0 HETATM 163 H UNK 0 3.131 3.570 -2.187 0.00 0.00 H+0 HETATM 164 H UNK 0 4.422 3.827 -6.674 0.00 0.00 H+0 HETATM 165 H UNK 0 4.736 2.084 -7.197 0.00 0.00 H+0 HETATM 166 H UNK 0 3.932 0.289 -5.539 0.00 0.00 H+0 HETATM 167 H UNK 0 7.065 -0.127 -3.048 0.00 0.00 H+0 HETATM 168 H UNK 0 8.270 0.941 -4.591 0.00 0.00 H+0 HETATM 169 H UNK 0 7.490 2.519 -4.303 0.00 0.00 H+0 HETATM 170 H UNK 0 6.764 1.295 -5.466 0.00 0.00 H+0 HETATM 171 H UNK 0 5.603 2.225 -2.054 0.00 0.00 H+0 HETATM 172 H UNK 0 8.091 1.115 0.633 0.00 0.00 H+0 HETATM 173 H UNK 0 10.041 1.740 -0.407 0.00 0.00 H+0 HETATM 174 H UNK 0 9.820 -1.271 -0.011 0.00 0.00 H+0 HETATM 175 H UNK 0 10.696 -0.008 0.969 0.00 0.00 H+0 HETATM 176 H UNK 0 11.326 -0.561 -0.614 0.00 0.00 H+0 HETATM 177 H UNK 0 9.560 -0.208 -2.749 0.00 0.00 H+0 HETATM 178 H UNK 0 9.597 1.650 -2.759 0.00 0.00 H+0 HETATM 179 H UNK 0 11.736 1.266 -3.325 0.00 0.00 H+0 HETATM 180 H UNK 0 11.940 1.160 -1.517 0.00 0.00 H+0 HETATM 181 H UNK 0 11.826 -0.327 -2.564 0.00 0.00 H+0 HETATM 182 H UNK 0 7.963 -1.213 -1.103 0.00 0.00 H+0 HETATM 183 H UNK 0 6.862 -2.204 0.461 0.00 0.00 H+0 HETATM 184 H UNK 0 8.390 -0.244 1.942 0.00 0.00 H+0 HETATM 185 H UNK 0 7.536 -1.451 3.805 0.00 0.00 H+0 HETATM 186 H UNK 0 6.285 -1.486 5.490 0.00 0.00 H+0 HETATM 187 H UNK 0 4.084 -2.215 6.577 0.00 0.00 H+0 HETATM 188 H UNK 0 4.552 -3.907 6.295 0.00 0.00 H+0 HETATM 189 H UNK 0 5.551 -2.865 7.340 0.00 0.00 H+0 HETATM 190 H UNK 0 6.880 -3.924 5.760 0.00 0.00 H+0 HETATM 191 H UNK 0 3.127 -3.010 4.826 0.00 0.00 H+0 HETATM 192 H UNK 0 4.910 -1.089 -0.375 0.00 0.00 H+0 HETATM 193 H UNK 0 5.445 0.879 1.639 0.00 0.00 H+0 HETATM 194 H UNK 0 0.108 -0.556 1.849 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.773 -1.411 -0.738 0.00 0.00 H+0 HETATM 196 H UNK 0 0.931 -1.952 -0.444 0.00 0.00 H+0 HETATM 197 H UNK 0 0.524 -0.213 -0.327 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.066 13.818 7.635 0.00 0.00 H+0 CONECT 1 2 115 116 CONECT 2 1 3 112 CONECT 3 2 4 117 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 118 119 CONECT 8 6 9 120 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 111 CONECT 12 11 13 121 CONECT 13 12 14 CONECT 14 13 15 111 CONECT 15 14 16 67 CONECT 16 15 17 CONECT 17 16 18 65 122 CONECT 18 17 19 22 CONECT 19 18 20 123 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 18 CONECT 23 21 24 109 124 CONECT 24 23 25 125 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 CONECT 28 27 29 126 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 27 CONECT 32 30 33 39 127 CONECT 33 32 34 35 36 CONECT 34 33 128 129 130 CONECT 35 33 131 CONECT 36 33 37 38 132 CONECT 37 36 133 134 135 CONECT 38 36 136 CONECT 39 32 40 137 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 138 CONECT 43 42 44 139 140 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 42 CONECT 47 45 48 50 CONECT 48 47 49 141 CONECT 49 48 142 143 144 CONECT 50 47 51 145 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 57 146 CONECT 54 53 55 56 147 CONECT 55 54 148 149 150 CONECT 56 54 151 CONECT 57 53 58 152 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 64 CONECT 61 60 62 153 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 60 CONECT 65 63 66 68 17 CONECT 66 65 67 154 155 CONECT 67 66 15 156 157 CONECT 68 65 69 158 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 73 159 CONECT 72 71 160 161 162 CONECT 73 71 74 163 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 164 165 CONECT 78 76 79 166 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 83 167 CONECT 82 81 168 169 170 CONECT 83 81 84 171 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 91 172 CONECT 87 86 88 89 173 CONECT 88 87 174 175 176 CONECT 89 87 90 177 178 CONECT 90 89 179 180 181 CONECT 91 86 92 182 CONECT 92 91 93 104 183 CONECT 93 92 94 184 CONECT 94 93 95 185 CONECT 95 94 96 103 CONECT 96 95 97 100 CONECT 97 96 98 99 186 CONECT 98 97 187 188 189 CONECT 99 97 190 CONECT 100 96 101 191 CONECT 101 100 102 106 CONECT 102 101 103 CONECT 103 102 104 95 CONECT 104 103 105 92 192 CONECT 105 104 193 CONECT 106 101 107 108 CONECT 107 106 CONECT 108 106 109 CONECT 109 108 110 23 194 CONECT 110 109 195 196 197 CONECT 111 14 11 CONECT 112 2 113 114 CONECT 113 112 CONECT 114 112 198 CONECT 115 1 CONECT 116 1 CONECT 117 3 CONECT 118 7 CONECT 119 7 CONECT 120 8 CONECT 121 12 CONECT 122 17 CONECT 123 19 CONECT 124 23 CONECT 125 24 CONECT 126 28 CONECT 127 32 CONECT 128 34 CONECT 129 34 CONECT 130 34 CONECT 131 35 CONECT 132 36 CONECT 133 37 CONECT 134 37 CONECT 135 37 CONECT 136 38 CONECT 137 39 CONECT 138 42 CONECT 139 43 CONECT 140 43 CONECT 141 48 CONECT 142 49 CONECT 143 49 CONECT 144 49 CONECT 145 50 CONECT 146 53 CONECT 147 54 CONECT 148 55 CONECT 149 55 CONECT 150 55 CONECT 151 56 CONECT 152 57 CONECT 153 61 CONECT 154 66 CONECT 155 66 CONECT 156 67 CONECT 157 67 CONECT 158 68 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 72 CONECT 163 73 CONECT 164 77 CONECT 165 77 CONECT 166 78 CONECT 167 81 CONECT 168 82 CONECT 169 82 CONECT 170 82 CONECT 171 83 CONECT 172 86 CONECT 173 87 CONECT 174 88 CONECT 175 88 CONECT 176 88 CONECT 177 89 CONECT 178 89 CONECT 179 90 CONECT 180 90 CONECT 181 90 CONECT 182 91 CONECT 183 92 CONECT 184 93 CONECT 185 94 CONECT 186 97 CONECT 187 98 CONECT 188 98 CONECT 189 98 CONECT 190 99 CONECT 191 100 CONECT 192 104 CONECT 193 105 CONECT 194 109 CONECT 195 110 CONECT 196 110 CONECT 197 110 CONECT 198 114 MASTER 0 0 0 0 0 0 0 0 198 0 414 0 END SMILES for NP0021632 (Thiopeptin B)[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=N[C@@]2([H])C3=C([H])SC(=N3)[C@]3([H])N([H])C(=S)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)[C@]4([H])N=C(SC4([H])[H])\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)[C@@]2(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@@]2([H])C([H])=C([H])C4=C(C([H])=C(N=C4[C@@]2([H])O[H])C(=O)O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[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])[H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0021632 (Thiopeptin B)InChI=1S/C72H84N18O18S6/c1-14-26(3)47-61(102)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72-19-18-40(65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(104)105)80-52(72)42-21-112-66(82-42)49(34(11)108-69(106)41-20-37(32(9)91)36-16-17-39(78-47)51(94)50(36)79-41)88-63(109)46-25-113-67(85-46)53(71(13,107)35(12)93)89-60(101)44-23-110-64(83-44)38(15-2)81-62(103)48(33(10)92)87-59(100)45-24-114-70(72)86-45/h15-17,20-22,24-26,29-30,32-35,39,44,47-49,51-53,78,91-94,107H,4-5,8,14,18-19,23H2,1-3,6-7,9-13H3,(H,73,96)(H,74,95)(H,75,99)(H,76,102)(H,77,97)(H,81,103)(H,87,100)(H,88,109)(H,89,101)(H,90,98)(H,104,105)/b38-15+/t26-,29+,30-,32+,33-,34-,35+,39-,44+,47-,48-,49+,51-,52-,53+,71+,72+/m0/s1 3D Structure for NP0021632 (Thiopeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H84N18O18S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1681.9300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1680.45352 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-({2-[(1R,8S,11E,15S,18S,25R,26S,35S,37S,40R,46S,53R,59S)-37-[(2S)-butan-2-yl]-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-60-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[2-({2-[(1R,8S,11E,15S,18S,25R,26S,35S,37S,40R,46S,53R,59S)-37-[(2S)-butan-2-yl]-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-60-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC2C=CC3=C(N=C(C=C3C(C)O)C(=O)OC(C)C3NC(=S)C4=CSC(=N4)C(NC(=O)C4CSC(=N4)\C(NC(=O)C(NC(=O)C4=CSC(=N4)C4(CCC(=NC4C4=CSC3=N4)C3=NC(=CS3)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)=C/C)C(C)(O)C(C)O)C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H84N18O18S6/c1-14-26(3)47-61(102)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72-19-18-40(65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(104)105)80-52(72)42-21-112-66(82-42)49(34(11)108-69(106)41-20-37(32(9)91)36-16-17-39(78-47)51(94)50(36)79-41)88-63(109)46-25-113-67(85-46)53(71(13,107)35(12)93)89-60(101)44-23-110-64(83-44)38(15-2)81-62(103)48(33(10)92)87-59(100)45-24-114-70(72)86-45/h15-17,20-22,24-26,29-30,32-35,39,44,47-49,51-53,78,91-94,107H,4-5,8,14,18-19,23H2,1-3,6-7,9-13H3,(H,73,96)(H,74,95)(H,75,99)(H,76,102)(H,77,97)(H,81,103)(H,87,100)(H,88,109)(H,89,101)(H,90,98)(H,104,105)/b38-15+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IJQDLXUGOSXXAL-DVRIZHICSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA021217 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444930 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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