Showing NP-Card for Thioholgamide B (NP0017044)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:52:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017044 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thioholgamide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thioholgamide B is found in Streptomyces. It was first documented in 2017 (PMID: 28981254). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017044 (Thioholgamide B)
Mrv1652307042107243D
172174 0 0 0 0 999 V2000
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M CHG 1 72 1
M END
3D MOL for NP0017044 (Thioholgamide B)
RDKit 3D
172174 0 0 0 0 0 0 0 0999 V2000
-17.9795 1.9890 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6003 0.7416 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4765 0.0598 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
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-14.5012 -1.4656 -1.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.7606 -0.9937 0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1190 -1.0482 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5749 -2.3325 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -2.7969 -2.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 -3.1320 -1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0877 -2.8163 -1.3052 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6034 -3.5648 -2.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4293 -5.0786 -2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9299 -3.1784 -3.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7216 -2.8399 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 -2.9449 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0238 -2.7778 0.4887 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1211 -3.6900 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8222 -5.0747 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4261 -3.1663 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0427 -4.0781 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1355 -2.0178 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0415 -0.6363 -0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1917 -0.5253 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3952 0.7595 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2373 1.6587 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5304 2.8996 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0047 3.3458 -2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1647 2.4697 -3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8872 1.2287 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7884 -0.1774 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5650 -0.6759 -1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8116 0.6961 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8664 2.1056 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9134 2.5281 1.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9384 3.9589 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1749 2.2150 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4084 2.6576 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3584 2.2032 2.5864 N 0 0 0 0 0 4 0 0 0 0 0 0
13.7854 2.4512 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6882 1.4946 3.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3758 1.4742 3.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3775 0.8303 4.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7499 2.7864 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9076 2.9674 -1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 3.2453 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 2.5310 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 1.5268 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 0.8700 -1.3841 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 0.1525 -1.8960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3540 1.2587 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0011 -1.4967 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5032 -2.8998 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -1.7948 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 -0.8826 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 -4.1259 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 -1.7258 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 -3.2710 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0278 -5.4016 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6533 -5.4303 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3684 -5.5377 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9294 -2.1944 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7346 -3.1507 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 -3.9199 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2896 -1.8633 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2890 -3.9246 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5380 -5.7707 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -5.3153 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -5.1241 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0498 -2.1325 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 -0.0346 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1327 -0.9427 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9222 -1.2733 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6860 1.3711 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1877 3.6013 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2385 4.3212 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7617 2.8149 -4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2365 0.5746 -3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8784 0.2279 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7982 2.6080 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0164 2.2802 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2388 4.2404 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5827 3.2687 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9639 3.2554 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1734 2.8348 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3191 1.5162 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1754 0.9821 4.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 -0.2490 4.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3731 0.8325 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3577 1.2183 5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 4.2837 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 2.8782 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 1.0320 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -0.1107 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 1.7947 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 2.0044 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 0.9203 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.5711 -3.1315 -3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
14 13 1 6
14 15 1 0
14 16 2 0
11 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
56 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
75 76 1 0
67 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 1 0
83 84 1 0
7 85 1 0
85 86 1 0
85 87 1 0
83 40 1 0
63 58 1 0
75 70 1 0
1 88 1 0
1 89 1 0
1 90 1 0
6 91 1 0
7 92 1 6
10 93 1 0
11 94 1 1
12 95 1 0
12 96 1 0
13 97 1 0
13 98 1 0
15 99 1 0
15100 1 0
15101 1 0
19102 1 0
20103 1 6
21104 1 0
21105 1 0
21106 1 0
24107 1 0
25108 1 6
26109 1 0
26110 1 0
26111 1 0
29112 1 0
30113 1 6
31114 1 0
31115 1 0
31116 1 0
34117 1 0
35118 1 6
36119 1 0
36120 1 0
36121 1 0
39122 1 0
40123 1 1
43124 1 0
44125 1 6
45126 1 6
46127 1 0
46128 1 0
46129 1 0
47130 1 0
47131 1 0
47132 1 0
50133 1 0
51134 1 1
52135 1 0
52136 1 0
52137 1 0
55138 1 0
56139 1 1
57140 1 0
57141 1 0
59142 1 0
60143 1 0
61144 1 0
62145 1 0
63146 1 0
66147 1 0
67148 1 6
68149 1 1
69150 1 0
71151 1 0
73152 1 0
73153 1 0
73154 1 0
74155 1 0
76156 1 0
76157 1 0
76158 1 0
79159 1 0
80160 1 0
81161 1 0
83162 1 6
84163 1 0
84164 1 0
84165 1 0
85166 1 6
86167 1 0
86168 1 0
86169 1 0
87170 1 0
87171 1 0
87172 1 0
M CHG 1 72 1
M END
3D SDF for NP0017044 (Thioholgamide B)
Mrv1652307042107243D
172174 0 0 0 0 999 V2000
-17.9795 1.9890 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6003 0.7416 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4765 0.0598 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2102 0.2712 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3587 1.0404 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8259 -0.9441 -1.7328 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5012 -1.4656 -1.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5833 -0.9751 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3193 -1.8290 0.6275 S 0 0 0 0 0 0 0 0 0 0 0 0
-12.9475 0.2862 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1010 0.8177 0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9619 2.3026 -0.1935 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1376 3.0564 0.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7505 3.0997 2.4485 S 0 0 1 0 0 4 0 0 0 0 0 0
-13.3492 3.8544 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6455 1.8144 3.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7641 0.1505 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1318 0.0236 -1.5233 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.0496 -0.3643 1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 -0.9937 0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3619 -1.5665 2.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7322 -0.0162 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1300 1.0838 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3733 -0.3794 0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 0.5084 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8992 1.8180 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 0.8135 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -0.1695 2.3550 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 1.8466 0.8701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 2.1986 1.7973 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8277 2.3898 3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 1.0620 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 0.8840 3.0697 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 0.2336 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 -0.8863 0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7081 -1.8528 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 -0.6233 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 0.0995 1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 -1.2005 -0.7666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -1.0482 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5749 -2.3325 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -2.7969 -2.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 -3.1320 -1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0877 -2.8163 -1.3052 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6034 -3.5648 -2.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4293 -5.0786 -2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9299 -3.1784 -3.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7216 -2.8399 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 -2.9449 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0238 -2.7778 0.4887 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1211 -3.6900 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8222 -5.0747 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4261 -3.1663 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0427 -4.0781 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1355 -2.0178 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0415 -0.6363 -0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1917 -0.5253 -1.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3952 0.7595 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2373 1.6587 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5304 2.8996 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0047 3.3458 -2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1647 2.4697 -3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8872 1.2287 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7884 -0.1774 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5650 -0.6759 -1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8116 0.6961 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8664 2.1056 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9134 2.5281 1.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9384 3.9589 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1749 2.2150 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4084 2.6576 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3584 2.2032 2.5864 N 0 3 0 0 0 4 0 0 0 0 0 0
13.7854 2.4512 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6882 1.4946 3.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3758 1.4742 3.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3775 0.8303 4.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7499 2.7864 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9076 2.9674 -1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 3.2453 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 2.5310 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 1.5268 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 0.8700 -1.3841 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 0.1525 -1.8960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3540 1.2587 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4587 -2.9539 -1.8657 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0881 -3.5775 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1416 -3.4758 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0913 2.1145 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7170 1.9323 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5418 2.8582 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6033 -1.5345 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9865 -1.0517 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0614 0.8360 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4581 0.7016 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9396 2.7929 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4763 2.4187 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1430 4.1432 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0892 2.7252 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7978 4.2313 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2260 4.7607 3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0379 3.1238 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5078 -0.2829 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8264 -1.8498 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8783 -2.5715 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2846 -1.7394 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6871 -0.8637 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 -1.3395 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 0.0063 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1796 2.5108 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 2.2750 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4122 2.4572 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3672 1.6477 3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0011 -1.4967 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -1.6854 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5032 -2.8998 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -1.7948 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 -0.8826 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 -4.1259 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 -1.7258 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 -3.2710 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0278 -5.4016 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6533 -5.4303 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3684 -5.5377 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9294 -2.1944 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7346 -3.1507 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 -3.9199 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2896 -1.8633 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2890 -3.9246 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5380 -5.7707 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -5.3153 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -5.1241 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0498 -2.1325 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 -0.0346 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1327 -0.9427 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9222 -1.2733 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6860 1.3711 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1877 3.6013 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2385 4.3212 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7617 2.8149 -4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2365 0.5746 -3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8784 0.2279 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7982 2.6080 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0164 2.2802 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2388 4.2404 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5827 3.2687 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9639 3.2554 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1734 2.8348 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3191 1.5162 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1754 0.9821 4.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 -0.2490 4.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3731 0.8325 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3577 1.2183 5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 4.2837 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 2.8782 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 1.0320 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -0.1107 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 1.7947 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 2.0044 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 0.9203 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0 0 0 0
8 9 2 0 0 0 0
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14 13 1 6 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
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20 21 1 0 0 0 0
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44 45 1 0 0 0 0
45 46 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
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57 58 1 0 0 0 0
58 59 2 0 0 0 0
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60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
56 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 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
72 74 2 0 0 0 0
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75 76 1 0 0 0 0
67 77 1 0 0 0 0
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79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
7 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
83 40 1 0 0 0 0
63 58 1 0 0 0 0
75 70 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 6 0 0 0
10 93 1 0 0 0 0
11 94 1 1 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
19102 1 0 0 0 0
20103 1 6 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 6 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 6 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
34117 1 0 0 0 0
35118 1 6 0 0 0
36119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
39122 1 0 0 0 0
40123 1 1 0 0 0
43124 1 0 0 0 0
44125 1 6 0 0 0
45126 1 6 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 1 0 0 0
52135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
55138 1 0 0 0 0
56139 1 1 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
59142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
66147 1 0 0 0 0
67148 1 6 0 0 0
68149 1 1 0 0 0
69150 1 0 0 0 0
71151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
74155 1 0 0 0 0
76156 1 0 0 0 0
76157 1 0 0 0 0
76158 1 0 0 0 0
79159 1 0 0 0 0
80160 1 0 0 0 0
81161 1 0 0 0 0
83162 1 6 0 0 0
84163 1 0 0 0 0
84164 1 0 0 0 0
84165 1 0 0 0 0
85166 1 6 0 0 0
86167 1 0 0 0 0
86168 1 0 0 0 0
86169 1 0 0 0 0
87170 1 0 0 0 0
87171 1 0 0 0 0
87172 1 0 0 0 0
M CHG 1 72 1
M END
> <DATABASE_ID>
NP0017044
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])[N+](=C([H])N1C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=O)C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(S\C([H])=C([H])/N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H84N14O11S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-22-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(83)33(9)62-53(82)32(8)59-45(73)30(6)61-55(84)37(20-23-87(14)81)64-56(85)41(28(3)4)66-48(76)34(10)71/h15-19,21-22,25-33,35,37-38,40-44,72H,20,23-24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,82,83,84,85)/p+1/b22-21-/t29-,30+,31+,32-,33-,35+,37+,38-,40+,41+,42+,43+,44+,87+/m0/s1
> <INCHI_KEY>
ZKVMUPABRRWKON-DQRAZIAOSA-O
> <FORMULA>
C56H85N14O11S6
> <MOLECULAR_WEIGHT>
1322.74
> <EXACT_MASS>
1321.484103077
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
139.35494269109859
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(S)-[(2Z,6R,9S,12S,15R,18S,19R)-9-benzyl-18-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-4-[(R)-methanesulfinyl]-2-[(2R)-3-methyl-2-(2-oxopropanamido)butanethioamido]butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-12,19-dimethyl-5,8,11,14,17-pentaoxo-15-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethyl-1H-imidazol-3-ium
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
-5.59733394213841
> <ALOGPS_LOGS>
-5.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.627804797368688
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.206730292808412
> <JCHEM_POLAR_SURFACE_AREA>
344.0999999999999
> <JCHEM_REFRACTIVITY>
351.3158
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.68e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(S)-[(2Z,6R,9S,12S,15R,18S,19R)-9-benzyl-15-isopropyl-18-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-4-[(R)-methanesulfinyl]-2-[(2R)-3-methyl-2-(2-oxopropanamido)butanethioamido]butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-12,19-dimethyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethylimidazol-1-ium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017044 (Thioholgamide B)
RDKit 3D
172174 0 0 0 0 0 0 0 0999 V2000
-17.9795 1.9890 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6003 0.7416 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4765 0.0598 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2102 0.2712 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3587 1.0404 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8259 -0.9441 -1.7328 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5012 -1.4656 -1.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5833 -0.9751 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3193 -1.8290 0.6275 S 0 0 0 0 0 0 0 0 0 0 0 0
-12.9475 0.2862 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1010 0.8177 0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9619 2.3026 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1376 3.0564 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7505 3.0997 2.4485 S 0 0 0 0 0 4 0 0 0 0 0 0
-13.3492 3.8544 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6455 1.8144 3.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7641 0.1505 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1318 0.0236 -1.5233 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.0496 -0.3643 1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 -0.9937 0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3619 -1.5665 2.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7322 -0.0162 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1300 1.0838 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3733 -0.3794 0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 0.5084 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8992 1.8180 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 0.8135 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -0.1695 2.3550 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 1.8466 0.8701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 2.1986 1.7973 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8277 2.3898 3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 1.0620 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 0.8840 3.0697 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 0.2336 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 -0.8863 0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7081 -1.8528 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 -0.6233 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 0.0995 1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 -1.2005 -0.7666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -1.0482 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5749 -2.3325 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -2.7969 -2.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 -3.1320 -1.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0877 -2.8163 -1.3052 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6034 -3.5648 -2.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4293 -5.0786 -2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9299 -3.1784 -3.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7216 -2.8399 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 -2.9449 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0238 -2.7778 0.4887 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1211 -3.6900 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8222 -5.0747 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4261 -3.1663 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0427 -4.0781 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1355 -2.0178 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0415 -0.6363 -0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1917 -0.5253 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3952 0.7595 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2373 1.6587 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5304 2.8996 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0047 3.3458 -2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1647 2.4697 -3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8872 1.2287 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7884 -0.1774 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5650 -0.6759 -1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8116 0.6961 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8664 2.1056 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9134 2.5281 1.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9384 3.9589 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1749 2.2150 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4084 2.6576 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3584 2.2032 2.5864 N 0 0 0 0 0 4 0 0 0 0 0 0
13.7854 2.4512 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6882 1.4946 3.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3758 1.4742 3.2779 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3775 0.8303 4.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7499 2.7864 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9076 2.9674 -1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 3.2453 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 2.5310 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 1.5268 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 0.8700 -1.3841 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 0.1525 -1.8960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3540 1.2587 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4587 -2.9539 -1.8657 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0881 -3.5775 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1416 -3.4758 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0913 2.1145 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7170 1.9323 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5418 2.8582 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6033 -1.5345 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9865 -1.0517 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0614 0.8360 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4581 0.7016 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9396 2.7929 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4763 2.4187 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1430 4.1432 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0892 2.7252 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7978 4.2313 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2260 4.7607 3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0379 3.1238 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5078 -0.2829 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8264 -1.8498 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8783 -2.5715 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2846 -1.7394 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6871 -0.8637 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 -1.3395 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 0.0063 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1796 2.5108 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 2.2750 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6597 1.6295 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4122 2.4572 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7980 3.1373 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 3.3918 3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 2.3483 3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 1.6477 3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 0.4548 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 -1.4623 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -1.4967 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -1.6854 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5032 -2.8998 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -1.7948 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 -0.8826 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 -4.1259 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 -1.7258 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 -3.2710 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0278 -5.4016 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6533 -5.4303 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3684 -5.5377 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9294 -2.1944 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7346 -3.1507 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 -3.9199 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2896 -1.8633 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2890 -3.9246 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5380 -5.7707 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -5.3153 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -5.1241 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0498 -2.1325 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3166 -0.0346 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1327 -0.9427 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9222 -1.2733 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6860 1.3711 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1877 3.6013 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2385 4.3212 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7617 2.8149 -4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2365 0.5746 -3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8784 0.2279 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7982 2.6080 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0164 2.2802 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2388 4.2404 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5827 3.2687 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9639 3.2554 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1734 2.8348 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3191 1.5162 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1754 0.9821 4.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 -0.2490 4.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3731 0.8325 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3577 1.2183 5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 4.2837 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 2.8782 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 1.0320 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -0.1107 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 1.7947 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4869 2.0044 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 0.9203 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3773 -3.2745 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6256 -2.7793 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3110 -4.0659 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8376 -4.3524 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1378 -4.6010 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2096 -3.1353 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5711 -3.1315 -3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
14 13 1 6
14 15 1 0
14 16 2 0
11 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
56 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
75 76 1 0
67 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 1 0
83 84 1 0
7 85 1 0
85 86 1 0
85 87 1 0
83 40 1 0
63 58 1 0
75 70 1 0
1 88 1 0
1 89 1 0
1 90 1 0
6 91 1 0
7 92 1 6
10 93 1 0
11 94 1 1
12 95 1 0
12 96 1 0
13 97 1 0
13 98 1 0
15 99 1 0
15100 1 0
15101 1 0
19102 1 0
20103 1 6
21104 1 0
21105 1 0
21106 1 0
24107 1 0
25108 1 6
26109 1 0
26110 1 0
26111 1 0
29112 1 0
30113 1 6
31114 1 0
31115 1 0
31116 1 0
34117 1 0
35118 1 6
36119 1 0
36120 1 0
36121 1 0
39122 1 0
40123 1 1
43124 1 0
44125 1 6
45126 1 6
46127 1 0
46128 1 0
46129 1 0
47130 1 0
47131 1 0
47132 1 0
50133 1 0
51134 1 1
52135 1 0
52136 1 0
52137 1 0
55138 1 0
56139 1 1
57140 1 0
57141 1 0
59142 1 0
60143 1 0
61144 1 0
62145 1 0
63146 1 0
66147 1 0
67148 1 6
68149 1 1
69150 1 0
71151 1 0
73152 1 0
73153 1 0
73154 1 0
74155 1 0
76156 1 0
76157 1 0
76158 1 0
79159 1 0
80160 1 0
81161 1 0
83162 1 6
84163 1 0
84164 1 0
84165 1 0
85166 1 6
86167 1 0
86168 1 0
86169 1 0
87170 1 0
87171 1 0
87172 1 0
M CHG 1 72 1
M END
PDB for NP0017044 (Thioholgamide 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 -17.980 1.989 -0.446 0.00 0.00 C+0 HETATM 2 C UNK 0 -17.600 0.742 -1.142 0.00 0.00 C+0 HETATM 3 O UNK 0 -18.477 0.060 -1.717 0.00 0.00 O+0 HETATM 4 C UNK 0 -16.210 0.271 -1.171 0.00 0.00 C+0 HETATM 5 O UNK 0 -15.359 1.040 -0.648 0.00 0.00 O+0 HETATM 6 N UNK 0 -15.826 -0.944 -1.733 0.00 0.00 N+0 HETATM 7 C UNK 0 -14.501 -1.466 -1.826 0.00 0.00 C+0 HETATM 8 C UNK 0 -13.583 -0.975 -0.725 0.00 0.00 C+0 HETATM 9 S UNK 0 -13.319 -1.829 0.628 0.00 0.00 S+0 HETATM 10 N UNK 0 -12.947 0.286 -0.906 0.00 0.00 N+0 HETATM 11 C UNK 0 -12.101 0.818 0.132 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.962 2.303 -0.194 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.138 3.056 0.793 0.00 0.00 C+0 HETATM 14 S UNK 0 -11.751 3.100 2.449 0.00 0.00 S+0 HETATM 15 C UNK 0 -13.349 3.854 2.626 0.00 0.00 C+0 HETATM 16 O UNK 0 -11.646 1.814 3.220 0.00 0.00 O+0 HETATM 17 C UNK 0 -10.764 0.151 -0.028 0.00 0.00 C+0 HETATM 18 S UNK 0 -10.132 0.024 -1.523 0.00 0.00 S+0 HETATM 19 N UNK 0 -10.050 -0.364 1.079 0.00 0.00 N+0 HETATM 20 C UNK 0 -8.761 -0.994 0.972 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.362 -1.567 2.325 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.732 -0.016 0.484 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.130 1.084 0.082 0.00 0.00 O+0 HETATM 24 N UNK 0 -6.373 -0.379 0.507 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.344 0.508 0.029 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.899 1.818 -0.537 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.305 0.814 1.012 0.00 0.00 C+0 HETATM 28 S UNK 0 -4.298 -0.170 2.355 0.00 0.00 S+0 HETATM 29 N UNK 0 -3.376 1.847 0.870 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.325 2.199 1.797 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.828 2.390 3.204 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.334 1.062 1.800 0.00 0.00 C+0 HETATM 33 S UNK 0 -0.352 0.884 3.070 0.00 0.00 S+0 HETATM 34 N UNK 0 -1.311 0.234 0.689 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.476 -0.886 0.431 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.708 -1.853 1.631 0.00 0.00 C+0 HETATM 37 C UNK 0 0.970 -0.623 0.299 0.00 0.00 C+0 HETATM 38 O UNK 0 1.558 0.100 1.114 0.00 0.00 O+0 HETATM 39 N UNK 0 1.692 -1.200 -0.767 0.00 0.00 N+0 HETATM 40 C UNK 0 3.119 -1.048 -1.004 0.00 0.00 C+0 HETATM 41 C UNK 0 3.575 -2.333 -1.577 0.00 0.00 C+0 HETATM 42 O UNK 0 2.834 -2.797 -2.562 0.00 0.00 O+0 HETATM 43 N UNK 0 4.658 -3.132 -1.237 0.00 0.00 N+0 HETATM 44 C UNK 0 6.088 -2.816 -1.305 0.00 0.00 C+0 HETATM 45 C UNK 0 6.603 -3.565 -2.465 0.00 0.00 C+0 HETATM 46 C UNK 0 6.429 -5.079 -2.412 0.00 0.00 C+0 HETATM 47 C UNK 0 7.930 -3.178 -3.020 0.00 0.00 C+0 HETATM 48 C UNK 0 6.722 -2.840 -0.009 0.00 0.00 C+0 HETATM 49 O UNK 0 5.817 -2.945 0.948 0.00 0.00 O+0 HETATM 50 N UNK 0 8.024 -2.778 0.489 0.00 0.00 N+0 HETATM 51 C UNK 0 9.121 -3.690 0.483 0.00 0.00 C+0 HETATM 52 C UNK 0 8.822 -5.075 -0.034 0.00 0.00 C+0 HETATM 53 C UNK 0 10.426 -3.166 0.056 0.00 0.00 C+0 HETATM 54 O UNK 0 11.043 -4.078 -0.691 0.00 0.00 O+0 HETATM 55 N UNK 0 11.136 -2.018 0.232 0.00 0.00 N+0 HETATM 56 C UNK 0 11.041 -0.636 -0.190 0.00 0.00 C+0 HETATM 57 C UNK 0 12.192 -0.525 -1.207 0.00 0.00 C+0 HETATM 58 C UNK 0 12.395 0.760 -1.823 0.00 0.00 C+0 HETATM 59 C UNK 0 13.237 1.659 -1.163 0.00 0.00 C+0 HETATM 60 C UNK 0 13.530 2.900 -1.653 0.00 0.00 C+0 HETATM 61 C UNK 0 13.005 3.346 -2.845 0.00 0.00 C+0 HETATM 62 C UNK 0 12.165 2.470 -3.526 0.00 0.00 C+0 HETATM 63 C UNK 0 11.887 1.229 -3.010 0.00 0.00 C+0 HETATM 64 C UNK 0 9.788 -0.177 -0.753 0.00 0.00 C+0 HETATM 65 O UNK 0 9.565 -0.676 -1.940 0.00 0.00 O+0 HETATM 66 N UNK 0 8.812 0.696 -0.213 0.00 0.00 N+0 HETATM 67 C UNK 0 8.866 2.106 0.021 0.00 0.00 C+0 HETATM 68 C UNK 0 8.913 2.528 1.472 0.00 0.00 C+0 HETATM 69 O UNK 0 8.938 3.959 1.393 0.00 0.00 O+0 HETATM 70 C UNK 0 10.175 2.215 2.154 0.00 0.00 C+0 HETATM 71 C UNK 0 11.408 2.658 1.740 0.00 0.00 C+0 HETATM 72 N UNK 0 12.358 2.203 2.586 0.00 0.00 N+1 HETATM 73 C UNK 0 13.785 2.451 2.474 0.00 0.00 C+0 HETATM 74 C UNK 0 11.688 1.495 3.499 0.00 0.00 C+0 HETATM 75 N UNK 0 10.376 1.474 3.278 0.00 0.00 N+0 HETATM 76 C UNK 0 9.377 0.830 4.068 0.00 0.00 C+0 HETATM 77 C UNK 0 7.750 2.786 -0.708 0.00 0.00 C+0 HETATM 78 O UNK 0 7.908 2.967 -1.940 0.00 0.00 O+0 HETATM 79 N UNK 0 6.537 3.245 -0.146 0.00 0.00 N+0 HETATM 80 C UNK 0 5.628 2.531 0.672 0.00 0.00 C+0 HETATM 81 C UNK 0 4.931 1.527 0.241 0.00 0.00 C+0 HETATM 82 S UNK 0 4.970 0.870 -1.384 0.00 0.00 S+0 HETATM 83 C UNK 0 3.391 0.153 -1.896 0.00 0.00 C+0 HETATM 84 C UNK 0 2.354 1.259 -1.627 0.00 0.00 C+0 HETATM 85 C UNK 0 -14.459 -2.954 -1.866 0.00 0.00 C+0 HETATM 86 C UNK 0 -15.088 -3.578 -0.624 0.00 0.00 C+0 HETATM 87 C UNK 0 -15.142 -3.476 -3.111 0.00 0.00 C+0 HETATM 88 H UNK 0 -19.091 2.115 -0.483 0.00 0.00 H+0 HETATM 89 H UNK 0 -17.717 1.932 0.634 0.00 0.00 H+0 HETATM 90 H UNK 0 -17.542 2.858 -0.965 0.00 0.00 H+0 HETATM 91 H UNK 0 -16.603 -1.535 -2.138 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.986 -1.052 -2.749 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.061 0.836 -1.799 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.458 0.702 1.146 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.940 2.793 -0.276 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.476 2.419 -1.193 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.143 4.143 0.413 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.089 2.725 0.793 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.798 4.231 1.703 0.00 0.00 H+0 HETATM 100 H UNK 0 -13.226 4.761 3.301 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.038 3.124 3.146 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.508 -0.283 2.032 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.826 -1.850 0.275 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.878 -2.571 2.411 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.285 -1.739 2.421 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.687 -0.864 3.120 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.101 -1.339 0.880 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.852 0.006 -0.886 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.180 2.511 0.241 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.004 2.275 -1.080 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.660 1.630 -1.328 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.412 2.457 -0.014 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.798 3.137 1.442 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.446 3.392 3.535 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.935 2.348 3.261 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.367 1.648 3.866 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.023 0.455 -0.093 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.866 -1.462 -0.451 0.00 0.00 H+0 HETATM 119 H UNK 0 0.001 -1.497 2.394 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.733 -1.685 1.965 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.503 -2.900 1.350 0.00 0.00 H+0 HETATM 122 H UNK 0 1.135 -1.795 -1.447 0.00 0.00 H+0 HETATM 123 H UNK 0 3.597 -0.883 -0.018 0.00 0.00 H+0 HETATM 124 H UNK 0 4.484 -4.126 -0.872 0.00 0.00 H+0 HETATM 125 H UNK 0 6.122 -1.726 -1.648 0.00 0.00 H+0 HETATM 126 H UNK 0 5.886 -3.271 -3.322 0.00 0.00 H+0 HETATM 127 H UNK 0 6.028 -5.402 -1.426 0.00 0.00 H+0 HETATM 128 H UNK 0 5.653 -5.430 -3.161 0.00 0.00 H+0 HETATM 129 H UNK 0 7.368 -5.538 -2.720 0.00 0.00 H+0 HETATM 130 H UNK 0 7.929 -2.194 -3.564 0.00 0.00 H+0 HETATM 131 H UNK 0 8.735 -3.151 -2.293 0.00 0.00 H+0 HETATM 132 H UNK 0 8.163 -3.920 -3.858 0.00 0.00 H+0 HETATM 133 H UNK 0 8.290 -1.863 1.022 0.00 0.00 H+0 HETATM 134 H UNK 0 9.289 -3.925 1.618 0.00 0.00 H+0 HETATM 135 H UNK 0 9.538 -5.771 0.478 0.00 0.00 H+0 HETATM 136 H UNK 0 7.784 -5.315 0.181 0.00 0.00 H+0 HETATM 137 H UNK 0 9.106 -5.124 -1.097 0.00 0.00 H+0 HETATM 138 H UNK 0 12.050 -2.132 0.840 0.00 0.00 H+0 HETATM 139 H UNK 0 11.317 -0.035 0.742 0.00 0.00 H+0 HETATM 140 H UNK 0 13.133 -0.943 -0.748 0.00 0.00 H+0 HETATM 141 H UNK 0 11.922 -1.273 -2.005 0.00 0.00 H+0 HETATM 142 H UNK 0 13.686 1.371 -0.210 0.00 0.00 H+0 HETATM 143 H UNK 0 14.188 3.601 -1.124 0.00 0.00 H+0 HETATM 144 H UNK 0 13.239 4.321 -3.227 0.00 0.00 H+0 HETATM 145 H UNK 0 11.762 2.815 -4.465 0.00 0.00 H+0 HETATM 146 H UNK 0 11.236 0.575 -3.588 0.00 0.00 H+0 HETATM 147 H UNK 0 7.878 0.228 0.042 0.00 0.00 H+0 HETATM 148 H UNK 0 9.798 2.608 -0.400 0.00 0.00 H+0 HETATM 149 H UNK 0 8.016 2.280 2.039 0.00 0.00 H+0 HETATM 150 H UNK 0 9.239 4.240 0.515 0.00 0.00 H+0 HETATM 151 H UNK 0 11.583 3.269 0.868 0.00 0.00 H+0 HETATM 152 H UNK 0 13.964 3.255 1.730 0.00 0.00 H+0 HETATM 153 H UNK 0 14.173 2.835 3.454 0.00 0.00 H+0 HETATM 154 H UNK 0 14.319 1.516 2.161 0.00 0.00 H+0 HETATM 155 H UNK 0 12.175 0.982 4.339 0.00 0.00 H+0 HETATM 156 H UNK 0 9.693 -0.249 4.178 0.00 0.00 H+0 HETATM 157 H UNK 0 8.373 0.833 3.627 0.00 0.00 H+0 HETATM 158 H UNK 0 9.358 1.218 5.127 0.00 0.00 H+0 HETATM 159 H UNK 0 6.316 4.284 -0.368 0.00 0.00 H+0 HETATM 160 H UNK 0 5.505 2.878 1.753 0.00 0.00 H+0 HETATM 161 H UNK 0 4.250 1.032 0.955 0.00 0.00 H+0 HETATM 162 H UNK 0 3.297 -0.111 -2.933 0.00 0.00 H+0 HETATM 163 H UNK 0 2.666 1.795 -0.716 0.00 0.00 H+0 HETATM 164 H UNK 0 2.487 2.004 -2.468 0.00 0.00 H+0 HETATM 165 H UNK 0 1.331 0.920 -1.642 0.00 0.00 H+0 HETATM 166 H UNK 0 -13.377 -3.275 -1.918 0.00 0.00 H+0 HETATM 167 H UNK 0 -15.626 -2.779 -0.053 0.00 0.00 H+0 HETATM 168 H UNK 0 -14.311 -4.066 -0.014 0.00 0.00 H+0 HETATM 169 H UNK 0 -15.838 -4.352 -0.962 0.00 0.00 H+0 HETATM 170 H UNK 0 -15.138 -4.601 -3.009 0.00 0.00 H+0 HETATM 171 H UNK 0 -16.210 -3.135 -3.126 0.00 0.00 H+0 HETATM 172 H UNK 0 -14.571 -3.131 -3.997 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 6 CONECT 5 4 CONECT 6 4 7 91 CONECT 7 6 8 85 92 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 93 CONECT 11 10 12 17 94 CONECT 12 11 13 95 96 CONECT 13 12 14 97 98 CONECT 14 13 15 16 CONECT 15 14 99 100 101 CONECT 16 14 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 102 CONECT 20 19 21 22 103 CONECT 21 20 104 105 106 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 107 CONECT 25 24 26 27 108 CONECT 26 25 109 110 111 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 112 CONECT 30 29 31 32 113 CONECT 31 30 114 115 116 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 117 CONECT 35 34 36 37 118 CONECT 36 35 119 120 121 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 122 CONECT 40 39 41 83 123 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 124 CONECT 44 43 45 48 125 CONECT 45 44 46 47 126 CONECT 46 45 127 128 129 CONECT 47 45 130 131 132 CONECT 48 44 49 50 CONECT 49 48 CONECT 50 48 51 133 CONECT 51 50 52 53 134 CONECT 52 51 135 136 137 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 56 138 CONECT 56 55 57 64 139 CONECT 57 56 58 140 141 CONECT 58 57 59 63 CONECT 59 58 60 142 CONECT 60 59 61 143 CONECT 61 60 62 144 CONECT 62 61 63 145 CONECT 63 62 58 146 CONECT 64 56 65 66 CONECT 65 64 CONECT 66 64 67 147 CONECT 67 66 68 77 148 CONECT 68 67 69 70 149 CONECT 69 68 150 CONECT 70 68 71 75 CONECT 71 70 72 151 CONECT 72 71 73 74 CONECT 73 72 152 153 154 CONECT 74 72 75 155 CONECT 75 74 76 70 CONECT 76 75 156 157 158 CONECT 77 67 78 79 CONECT 78 77 CONECT 79 77 80 159 CONECT 80 79 81 160 CONECT 81 80 82 161 CONECT 82 81 83 CONECT 83 82 84 40 162 CONECT 84 83 163 164 165 CONECT 85 7 86 87 166 CONECT 86 85 167 168 169 CONECT 87 85 170 171 172 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 6 CONECT 92 7 CONECT 93 10 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 15 CONECT 100 15 CONECT 101 15 CONECT 102 19 CONECT 103 20 CONECT 104 21 CONECT 105 21 CONECT 106 21 CONECT 107 24 CONECT 108 25 CONECT 109 26 CONECT 110 26 CONECT 111 26 CONECT 112 29 CONECT 113 30 CONECT 114 31 CONECT 115 31 CONECT 116 31 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 36 CONECT 121 36 CONECT 122 39 CONECT 123 40 CONECT 124 43 CONECT 125 44 CONECT 126 45 CONECT 127 46 CONECT 128 46 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 47 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 52 CONECT 137 52 CONECT 138 55 CONECT 139 56 CONECT 140 57 CONECT 141 57 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 66 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 71 CONECT 152 73 CONECT 153 73 CONECT 154 73 CONECT 155 74 CONECT 156 76 CONECT 157 76 CONECT 158 76 CONECT 159 79 CONECT 160 80 CONECT 161 81 CONECT 162 83 CONECT 163 84 CONECT 164 84 CONECT 165 84 CONECT 166 85 CONECT 167 86 CONECT 168 86 CONECT 169 86 CONECT 170 87 CONECT 171 87 CONECT 172 87 MASTER 0 0 0 0 0 0 0 0 172 0 348 0 END SMILES for NP0017044 (Thioholgamide B)[H]O[C@]([H])(C1=C([H])[N+](=C([H])N1C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=O)C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(S\C([H])=C([H])/N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0017044 (Thioholgamide B)InChI=1S/C56H84N14O11S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-22-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(83)33(9)62-53(82)32(8)59-45(73)30(6)61-55(84)37(20-23-87(14)81)64-56(85)41(28(3)4)66-48(76)34(10)71/h15-19,21-22,25-33,35,37-38,40-44,72H,20,23-24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,82,83,84,85)/p+1/b22-21-/t29-,30+,31+,32-,33-,35+,37+,38-,40+,41+,42+,43+,44+,87+/m0/s1 3D Structure for NP0017044 (Thioholgamide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H85N14O11S6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1322.7400 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1321.48410 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-[(S)-[(2Z,6R,9S,12S,15R,18S,19R)-9-benzyl-18-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-4-[(R)-methanesulfinyl]-2-[(2R)-3-methyl-2-(2-oxopropanamido)butanethioamido]butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-12,19-dimethyl-5,8,11,14,17-pentaoxo-15-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethyl-1H-imidazol-3-ium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(S)-[(2Z,6R,9S,12S,15R,18S,19R)-9-benzyl-15-isopropyl-18-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-4-[(R)-methanesulfinyl]-2-[(2R)-3-methyl-2-(2-oxopropanamido)butanethioamido]butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-12,19-dimethyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethylimidazol-1-ium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(NC(=O)C(C)=O)C(=S)NC(CCS(C)=O)C(=S)NC(C)C(=O)NC(C)C(=S)NC(C)C(=S)NC(C)C(=O)NC1C(C)S\C=C/NC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(NC1=O)C(C)C)C(O)C1=C[N+](C)=CN1C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H84N14O11S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-22-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(83)33(9)62-53(82)32(8)59-45(73)30(6)61-55(84)37(20-23-87(14)81)64-56(85)41(28(3)4)66-48(76)34(10)71/h15-19,21-22,25-33,35,37-38,40-44,72H,20,23-24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,82,83,84,85)/p+1/b22-21- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZKVMUPABRRWKON-DQRAZIAOSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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