Showing NP-Card for Thioplabin B (NP0004118)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:36:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004118 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thioplabin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thioplabin B is found in Streptomyces. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[(17E)-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-propylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-1-hydroxyprop-2-en-1-ylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}prop-2-enoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004118 (Thioplabin B)
Mrv1652307012117503D
135141 0 0 0 0 999 V2000
16.1908 0.5631 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9466 0.8963 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2363 -0.1043 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9275 -0.1094 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2348 0.8771 -0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4262 -1.3886 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1051 -2.3297 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8571 -1.1592 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9947 -2.1224 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1350 -3.2345 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 -2.0841 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8574 -3.1574 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0044 -1.0084 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3208 0.2172 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.6926 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2949 1.1557 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 2.3072 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 0.8355 1.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 1.6816 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 2.7801 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 1.0621 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 1.5525 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 1.0039 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 0.0262 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 -0.4258 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 0.1185 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -1.4579 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -2.1697 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -2.9183 -2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -2.7312 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -1.8270 -0.9450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -3.3467 -2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 -3.1440 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 -4.0893 -2.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -5.1673 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -6.3567 -1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -5.1731 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.8788 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 -4.6132 1.2086 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -4.7588 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 -4.8101 3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -4.8691 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 -6.0074 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 -5.4885 0.3168 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1386 -3.9138 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 -3.8607 0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 -2.6380 -0.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3769 -1.5638 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9092 -2.7637 -1.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2384 -2.8906 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9095 -3.9232 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9631 -1.9263 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9014 -2.3145 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3650 -0.8044 1.6350 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.3499 0.1965 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7180 -0.6562 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0183 1.6467 0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6910 2.1770 1.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5752 2.8677 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2070 2.5222 3.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6829 3.8253 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2096 5.0692 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3939 5.4970 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2692 4.7013 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0809 3.5459 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 4.6411 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 5.7606 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 7.0668 -0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1737 8.1507 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 3.4551 -1.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1653 2.1265 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 1.2640 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 1.6856 -0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9412 2.8887 -0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5038 2.7141 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 3.6896 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 0.7119 -1.6768 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 -0.6941 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -1.6575 -1.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -0.8543 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 -1.4009 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 -1.1892 2.2721 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -0.4615 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -0.4052 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5440 2.2385 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2456 3.0201 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2943 2.7718 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4511 -0.4856 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8582 1.1998 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7473 -1.0500 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6164 -3.3436 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1515 -2.4754 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0974 -0.3665 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 -3.2148 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2446 -3.9475 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 -1.2768 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2756 3.1158 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8863 2.5074 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 -0.1730 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 2.3360 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 1.3715 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -2.1092 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -2.5759 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 -3.5706 -4.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 -3.8774 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -6.3835 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 -5.9388 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -3.9336 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9963 -6.9741 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 -2.5073 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9712 -2.0465 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2273 -0.9883 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 -0.8908 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8571 -2.7980 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2788 -3.2974 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8737 2.1850 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1414 1.8164 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4845 1.9692 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 5.5447 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 5.7301 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9980 7.2677 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8312 7.0894 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8062 7.6716 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7650 8.9873 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 8.4660 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 3.6308 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 1.2870 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 3.5562 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 2.2944 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 3.7033 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 2.0448 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7967 3.6280 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 0.9125 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 -1.8280 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3502 3.5828 -0.3587 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 3 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 3 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 3 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 3 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 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 2 0 0 0 0
2 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
26 21 1 0 0 0 0
31 27 1 0 0 0 0
46 42 1 0 0 0 0
56 52 1 0 0 0 0
65 61 1 0 0 0 0
84 80 1 0 0 0 0
83 24 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
3 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
28102 1 0 0 0 0
33103 1 0 0 0 0
33104 1 0 0 0 0
34105 1 0 0 0 0
38106 1 0 0 0 0
38107 1 0 0 0 0
39108 1 0 0 0 0
43109 1 0 0 0 0
47110 1 6 0 0 0
48111 1 0 0 0 0
48112 1 0 0 0 0
48113 1 0 0 0 0
49114 1 0 0 0 0
53115 1 0 0 0 0
57116 1 0 0 0 0
57117 1 0 0 0 0
58118 1 0 0 0 0
62119 1 0 0 0 0
67120 1 0 0 0 0
68121 1 0 0 0 0
68122 1 0 0 0 0
69123 1 0 0 0 0
69124 1 0 0 0 0
69125 1 0 0 0 0
70126 1 0 0 0 0
73127 1 1 0 0 0
74128 1 6 0 0 0
75129 1 0 0 0 0
75130 1 0 0 0 0
75131 1 0 0 0 0
76132 1 0 0 0 0
77133 1 0 0 0 0
81134 1 0 0 0 0
87135 1 0 0 0 0
M END
3D MOL for NP0004118 (Thioplabin B)
RDKit 3D
135141 0 0 0 0 0 0 0 0999 V2000
16.1908 0.5631 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9466 0.8963 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2363 -0.1043 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9275 -0.1094 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2348 0.8771 -0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4262 -1.3886 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1051 -2.3297 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8571 -1.1592 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9947 -2.1224 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1350 -3.2345 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 -2.0841 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8574 -3.1574 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0044 -1.0084 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3208 0.2172 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.6926 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2949 1.1557 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 2.3072 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 0.8355 1.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 1.6816 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 2.7801 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 1.0621 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 1.5525 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 1.0039 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 0.0262 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 -0.4258 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 0.1185 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -1.4579 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -2.1697 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -2.9183 -2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -2.7312 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -1.8270 -0.9450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -3.3467 -2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 -3.1440 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 -4.0893 -2.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -5.1673 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -6.3567 -1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -5.1731 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.8788 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 -4.6132 1.2086 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -4.7588 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 -4.8101 3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -4.8691 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 -6.0074 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 -5.4885 0.3168 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1386 -3.9138 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 -3.8607 0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 -2.6380 -0.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3769 -1.5638 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9092 -2.7637 -1.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2384 -2.8906 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9095 -3.9232 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9631 -1.9263 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9014 -2.3145 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3650 -0.8044 1.6350 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.3499 0.1965 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7180 -0.6562 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0183 1.6467 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6910 2.1770 1.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5752 2.8677 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2070 2.5222 3.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6829 3.8253 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2096 5.0692 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3939 5.4970 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2692 4.7013 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0809 3.5459 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 4.6411 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 5.7606 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 7.0668 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 8.1507 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 3.4551 -1.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1653 2.1265 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 1.2640 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 1.6856 -0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9412 2.8887 -0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5038 2.7141 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 3.6896 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 0.7119 -1.6768 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2746 -0.4615 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5440 2.2385 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2456 3.0201 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2943 2.7718 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4511 -0.4856 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8582 1.1998 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6164 -3.3436 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1515 -2.4754 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0974 -0.3665 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 -3.2148 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2446 -3.9475 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 -1.2768 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2756 3.1158 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8863 2.5074 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 -0.1730 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 2.3360 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 1.3715 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -2.1092 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3502 3.5828 -0.3587 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 3
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 3
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 2 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
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30 32 1 0
32 33 2 3
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37 38 2 3
37 39 1 0
39 40 1 0
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40 42 1 0
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67 68 1 0
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78 80 1 0
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26 21 1 0
31 27 1 0
46 42 1 0
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83 24 1 0
1 88 1 0
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7 91 1 0
7 92 1 0
8 93 1 0
12 94 1 0
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13 96 1 0
17 97 1 0
17 98 1 0
18 99 1 0
22100 1 0
23101 1 0
28102 1 0
33103 1 0
33104 1 0
34105 1 0
38106 1 0
38107 1 0
39108 1 0
43109 1 0
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48111 1 0
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53115 1 0
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67120 1 0
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73127 1 1
74128 1 6
75129 1 0
75130 1 0
75131 1 0
76132 1 0
77133 1 0
81134 1 0
87135 1 0
M END
3D SDF for NP0004118 (Thioplabin B)
Mrv1652307012117503D
135141 0 0 0 0 999 V2000
16.1908 0.5631 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9466 0.8963 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2363 -0.1043 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9275 -0.1094 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2348 0.8771 -0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.8571 -1.1592 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9947 -2.1224 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5993 -2.0841 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8574 -3.1574 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0044 -1.0084 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3208 0.2172 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.6926 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2949 1.1557 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 2.3072 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 0.8355 1.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 1.6816 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 2.7801 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 1.0621 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 1.5525 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 1.0039 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 0.0262 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 -0.4258 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 0.1185 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -1.4579 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -2.1697 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -2.9183 -2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -2.7312 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -1.8270 -0.9450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -3.3467 -2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 -3.1440 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2056 -6.0074 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6647 -2.6380 -0.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3769 -1.5638 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9095 -3.9232 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9631 -1.9263 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.3499 0.1965 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0183 1.6467 0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.2692 4.7013 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0809 3.5459 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 4.6411 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 5.7606 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 7.0668 -0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.5440 2.2385 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2456 3.0201 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2943 2.7718 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4511 -0.4856 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8582 1.1998 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7473 -1.0500 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6164 -3.3436 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1515 -2.4754 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0974 -0.3665 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 -3.2148 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2446 -3.9475 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 -1.2768 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2756 3.1158 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8863 2.5074 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 -0.1730 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 2.3360 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 1.3715 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -2.1092 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -2.5759 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8075 -6.3835 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 -5.9388 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -3.9336 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2273 -0.9883 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1414 1.8164 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4845 1.9692 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 5.5447 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 5.7301 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9980 7.2677 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3502 3.5828 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
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71 73 1 0 0 0 0
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56 52 1 0 0 0 0
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17 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
28102 1 0 0 0 0
33103 1 0 0 0 0
33104 1 0 0 0 0
34105 1 0 0 0 0
38106 1 0 0 0 0
38107 1 0 0 0 0
39108 1 0 0 0 0
43109 1 0 0 0 0
47110 1 6 0 0 0
48111 1 0 0 0 0
48112 1 0 0 0 0
48113 1 0 0 0 0
49114 1 0 0 0 0
53115 1 0 0 0 0
57116 1 0 0 0 0
57117 1 0 0 0 0
58118 1 0 0 0 0
62119 1 0 0 0 0
67120 1 0 0 0 0
68121 1 0 0 0 0
68122 1 0 0 0 0
69123 1 0 0 0 0
69124 1 0 0 0 0
69125 1 0 0 0 0
70126 1 0 0 0 0
73127 1 1 0 0 0
74128 1 6 0 0 0
75129 1 0 0 0 0
75130 1 0 0 0 0
75131 1 0 0 0 0
76132 1 0 0 0 0
77133 1 0 0 0 0
81134 1 0 0 0 0
87135 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004118
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N([H])\C(=C(/[H])C([H])([H])C([H])([H])[H])C3=NC(=C([H])O3)C(=O)N([H])C([H])([H])C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C3=NC(=C([H])O3)C2=N1)C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H48N16O15S3/c1-10-11-30-50-66-32(16-84-50)43(75)54-14-36-62-33(17-85-36)45(77)60-25(7)51-67-34(18-86-51)46(78)58-23(5)41(73)59-24(6)49-65-31(15-83-49)38-28(52-68-35(19-87-52)47(79)69-37(27(9)70)48(80)64-30)12-13-29(63-38)44(76)57-22(4)40(72)55-20(2)39(71)56-21(3)42(74)61-26(8)53(81)82/h11-13,15-19,25,27,37,70H,2-6,8,10,14H2,1,7,9H3,(H,54,75)(H,55,72)(H,56,71)(H,57,76)(H,58,78)(H,59,73)(H,60,77)(H,61,74)(H,64,80)(H,69,79)(H,81,82)/b30-11+/t25-,27-,37-/m0/s1
> <INCHI_KEY>
FAFLNDDWHHEPOH-KNBZMSCYSA-N
> <FORMULA>
C53H48N16O15S3
> <MOLECULAR_WEIGHT>
1245.24
> <EXACT_MASS>
1244.264718432
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
124.02607082904264
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[2-(2-{[(14S,17E,31S)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid
> <ALOGPS_LOGP>
3.43
> <JCHEM_LOGP>
-1.4603692346666661
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.634507111852367
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9822105398419176
> <JCHEM_POLAR_SURFACE_AREA>
452.14999999999986
> <JCHEM_REFRACTIVITY>
317.87199999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{[(14S,17E,31S)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004118 (Thioplabin B)
RDKit 3D
135141 0 0 0 0 0 0 0 0999 V2000
16.1908 0.5631 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9466 0.8963 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2363 -0.1043 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9275 -0.1094 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2348 0.8771 -0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4262 -1.3886 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1051 -2.3297 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8571 -1.1592 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9947 -2.1224 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1350 -3.2345 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 -2.0841 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8574 -3.1574 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0044 -1.0084 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3208 0.2172 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.6926 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2949 1.1557 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 2.3072 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 0.8355 1.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 1.6816 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 2.7801 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 1.0621 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 1.5525 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 1.0039 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 0.0262 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 -0.4258 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 0.1185 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -1.4579 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -2.1697 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -2.9183 -2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -2.7312 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -1.8270 -0.9450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -3.3467 -2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 -3.1440 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 -4.0893 -2.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -5.1673 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -6.3567 -1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -5.1731 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.8788 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 -4.6132 1.2086 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -4.7588 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 -4.8101 3.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3827 -4.8691 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 -6.0074 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 -5.4885 0.3168 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1386 -3.9138 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 -3.8607 0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6647 -2.6380 -0.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3769 -1.5638 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9092 -2.7637 -1.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2384 -2.8906 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9095 -3.9232 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9631 -1.9263 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9014 -2.3145 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3650 -0.8044 1.6350 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.3499 0.1965 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7180 -0.6562 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0183 1.6467 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6910 2.1770 1.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5752 2.8677 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2070 2.5222 3.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6829 3.8253 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2096 5.0692 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3939 5.4970 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2692 4.7013 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0809 3.5459 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 4.6411 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8722 5.7606 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 7.0668 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 8.1507 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 3.4551 -1.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1653 2.1265 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 1.2640 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 1.6856 -0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9412 2.8887 -0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5038 2.7141 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 3.6896 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 0.7119 -1.6768 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 -0.6941 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -1.6575 -1.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -0.8543 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 -1.4009 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 -1.1892 2.2721 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -0.4615 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -0.4052 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5440 2.2385 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2456 3.0201 1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2943 2.7718 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4511 -0.4856 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8582 1.1998 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7473 -1.0500 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6164 -3.3436 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1515 -2.4754 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0974 -0.3665 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 -3.2148 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2446 -3.9475 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 -1.2768 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2756 3.1158 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8863 2.5074 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 -0.1730 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 2.3360 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 1.3715 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -2.1092 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -2.5759 -4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 -3.5706 -4.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 -3.8774 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -6.3835 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 -5.9388 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -3.9336 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9963 -6.9741 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 -2.5073 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9712 -2.0465 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2273 -0.9883 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 -0.8908 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8571 -2.7980 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2788 -3.2974 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8737 2.1850 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4845 1.9692 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 5.5447 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 5.7301 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9980 7.2677 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7650 8.9873 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 8.4660 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 3.6308 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 1.2870 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 3.5562 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 2.2944 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 3.7033 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 2.0448 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7967 3.6280 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 0.9125 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 -1.8280 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3502 3.5828 -0.3587 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 3
11 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 3
16 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 2 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 2 3
32 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 2 3
37 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
66 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
73 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 2 0
81 82 1 0
82 83 1 0
83 84 2 0
2 85 1 0
85 86 2 0
85 87 1 0
26 21 1 0
31 27 1 0
46 42 1 0
56 52 1 0
65 61 1 0
84 80 1 0
83 24 1 0
1 88 1 0
1 89 1 0
3 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
17 97 1 0
17 98 1 0
18 99 1 0
22100 1 0
23101 1 0
28102 1 0
33103 1 0
33104 1 0
34105 1 0
38106 1 0
38107 1 0
39108 1 0
43109 1 0
47110 1 6
48111 1 0
48112 1 0
48113 1 0
49114 1 0
53115 1 0
57116 1 0
57117 1 0
58118 1 0
62119 1 0
67120 1 0
68121 1 0
68122 1 0
69123 1 0
69124 1 0
69125 1 0
70126 1 0
73127 1 1
74128 1 6
75129 1 0
75130 1 0
75131 1 0
76132 1 0
77133 1 0
81134 1 0
87135 1 0
M END
PDB for NP0004118 (Thioplabin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 16.191 0.563 0.703 0.00 0.00 C+0 HETATM 2 C UNK 0 14.947 0.896 0.276 0.00 0.00 C+0 HETATM 3 N UNK 0 14.236 -0.104 -0.367 0.00 0.00 N+0 HETATM 4 C UNK 0 12.928 -0.109 -0.919 0.00 0.00 C+0 HETATM 5 O UNK 0 12.235 0.877 -0.906 0.00 0.00 O+0 HETATM 6 C UNK 0 12.426 -1.389 -1.547 0.00 0.00 C+0 HETATM 7 C UNK 0 12.105 -2.330 -1.990 0.00 0.00 C+0 HETATM 8 N UNK 0 10.857 -1.159 -0.685 0.00 0.00 N+0 HETATM 9 C UNK 0 9.995 -2.122 -0.891 0.00 0.00 C+0 HETATM 10 O UNK 0 10.135 -3.235 -1.559 0.00 0.00 O+0 HETATM 11 C UNK 0 8.599 -2.084 -0.362 0.00 0.00 C+0 HETATM 12 C UNK 0 7.857 -3.157 -0.665 0.00 0.00 C+0 HETATM 13 N UNK 0 8.004 -1.008 0.291 0.00 0.00 N+0 HETATM 14 C UNK 0 8.321 0.217 0.767 0.00 0.00 C+0 HETATM 15 O UNK 0 9.494 0.693 0.765 0.00 0.00 O+0 HETATM 16 C UNK 0 7.295 1.156 1.357 0.00 0.00 C+0 HETATM 17 C UNK 0 7.815 2.307 1.752 0.00 0.00 C+0 HETATM 18 N UNK 0 5.958 0.836 1.420 0.00 0.00 N+0 HETATM 19 C UNK 0 4.911 1.682 1.905 0.00 0.00 C+0 HETATM 20 O UNK 0 5.126 2.780 2.365 0.00 0.00 O+0 HETATM 21 C UNK 0 3.559 1.062 1.772 0.00 0.00 C+0 HETATM 22 C UNK 0 2.548 1.553 2.540 0.00 0.00 C+0 HETATM 23 C UNK 0 1.266 1.004 2.313 0.00 0.00 C+0 HETATM 24 C UNK 0 1.115 0.026 1.348 0.00 0.00 C+0 HETATM 25 C UNK 0 2.159 -0.426 0.611 0.00 0.00 C+0 HETATM 26 N UNK 0 3.358 0.119 0.858 0.00 0.00 N+0 HETATM 27 C UNK 0 2.083 -1.458 -0.470 0.00 0.00 C+0 HETATM 28 C UNK 0 2.992 -2.170 -1.204 0.00 0.00 C+0 HETATM 29 O UNK 0 2.378 -2.918 -2.065 0.00 0.00 O+0 HETATM 30 C UNK 0 1.078 -2.731 -1.938 0.00 0.00 C+0 HETATM 31 N UNK 0 0.856 -1.827 -0.945 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.028 -3.347 -2.700 0.00 0.00 C+0 HETATM 33 C UNK 0 0.065 -3.144 -4.091 0.00 0.00 C+0 HETATM 34 N UNK 0 -1.101 -4.089 -2.218 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.199 -5.167 -1.259 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.559 -6.357 -1.694 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.961 -5.173 0.172 0.00 0.00 C+0 HETATM 38 C UNK 0 0.166 -5.879 0.552 0.00 0.00 C+0 HETATM 39 N UNK 0 -1.740 -4.613 1.209 0.00 0.00 N+0 HETATM 40 C UNK 0 -3.061 -4.759 1.667 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.226 -4.810 3.021 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.383 -4.869 1.049 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.206 -6.007 1.126 0.00 0.00 C+0 HETATM 44 S UNK 0 -6.620 -5.489 0.317 0.00 0.00 S+0 HETATM 45 C UNK 0 -6.139 -3.914 -0.068 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.939 -3.861 0.428 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.665 -2.638 -0.726 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.377 -1.564 0.249 0.00 0.00 C+0 HETATM 49 N UNK 0 -7.909 -2.764 -1.327 0.00 0.00 N+0 HETATM 50 C UNK 0 -9.238 -2.891 -0.891 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.909 -3.923 -1.254 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.963 -1.926 -0.001 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.901 -2.314 0.929 0.00 0.00 C+0 HETATM 54 S UNK 0 -11.365 -0.804 1.635 0.00 0.00 S+0 HETATM 55 C UNK 0 -10.350 0.197 0.710 0.00 0.00 C+0 HETATM 56 N UNK 0 -9.718 -0.656 -0.070 0.00 0.00 N+0 HETATM 57 C UNK 0 -10.018 1.647 0.581 0.00 0.00 C+0 HETATM 58 N UNK 0 -9.691 2.177 1.925 0.00 0.00 N+0 HETATM 59 C UNK 0 -8.575 2.868 2.269 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.207 2.522 3.558 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.683 3.825 1.691 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.210 5.069 2.101 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.394 5.497 1.192 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.269 4.701 0.247 0.00 0.00 C+0 HETATM 65 N UNK 0 -7.081 3.546 0.468 0.00 0.00 N+0 HETATM 66 C UNK 0 -5.484 4.641 -1.024 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.872 5.761 -1.411 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.912 7.067 -0.669 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.174 8.151 -1.756 0.00 0.00 C+0 HETATM 70 N UNK 0 -5.351 3.455 -1.807 0.00 0.00 N+0 HETATM 71 C UNK 0 -5.165 2.127 -1.385 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.030 1.264 -1.502 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.795 1.686 -0.756 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.941 2.889 -0.531 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.504 2.714 -0.339 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.425 3.690 0.539 0.00 0.00 O+0 HETATM 77 N UNK 0 -3.290 0.712 -1.677 0.00 0.00 N+0 HETATM 78 C UNK 0 -2.996 -0.694 -1.237 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.387 -1.658 -1.858 0.00 0.00 O+0 HETATM 80 C UNK 0 -2.186 -0.854 0.041 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.698 -1.401 1.231 0.00 0.00 C+0 HETATM 82 S UNK 0 -1.335 -1.189 2.272 0.00 0.00 S+0 HETATM 83 C UNK 0 -0.275 -0.462 1.178 0.00 0.00 C+0 HETATM 84 N UNK 0 -0.970 -0.405 0.092 0.00 0.00 N+0 HETATM 85 C UNK 0 14.544 2.239 0.633 0.00 0.00 C+0 HETATM 86 O UNK 0 15.246 3.020 1.285 0.00 0.00 O+0 HETATM 87 O UNK 0 13.294 2.772 0.259 0.00 0.00 O+0 HETATM 88 H UNK 0 16.451 -0.486 0.485 0.00 0.00 H+0 HETATM 89 H UNK 0 16.858 1.200 1.188 0.00 0.00 H+0 HETATM 90 H UNK 0 14.747 -1.050 -0.522 0.00 0.00 H+0 HETATM 91 H UNK 0 12.616 -3.344 -2.113 0.00 0.00 H+0 HETATM 92 H UNK 0 11.152 -2.475 -2.647 0.00 0.00 H+0 HETATM 93 H UNK 0 11.097 -0.367 -0.205 0.00 0.00 H+0 HETATM 94 H UNK 0 6.820 -3.215 -0.334 0.00 0.00 H+0 HETATM 95 H UNK 0 8.245 -3.947 -1.265 0.00 0.00 H+0 HETATM 96 H UNK 0 6.912 -1.277 0.480 0.00 0.00 H+0 HETATM 97 H UNK 0 7.276 3.116 2.203 0.00 0.00 H+0 HETATM 98 H UNK 0 8.886 2.507 1.620 0.00 0.00 H+0 HETATM 99 H UNK 0 5.681 -0.173 1.118 0.00 0.00 H+0 HETATM 100 H UNK 0 2.726 2.336 3.271 0.00 0.00 H+0 HETATM 101 H UNK 0 0.429 1.371 2.900 0.00 0.00 H+0 HETATM 102 H UNK 0 4.101 -2.109 -1.079 0.00 0.00 H+0 HETATM 103 H UNK 0 0.881 -2.576 -4.483 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.720 -3.571 -4.658 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.066 -3.877 -2.668 0.00 0.00 H+0 HETATM 106 H UNK 0 0.808 -6.383 -0.163 0.00 0.00 H+0 HETATM 107 H UNK 0 0.446 -5.939 1.589 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.159 -3.934 1.825 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.996 -6.974 1.591 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.883 -2.507 -1.554 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.971 -2.046 1.192 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.227 -0.988 0.619 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.505 -0.891 -0.041 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.857 -2.798 -2.420 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.279 -3.297 1.176 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.874 2.185 0.183 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.141 1.816 -0.047 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.485 1.969 2.636 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.507 5.545 3.020 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.297 5.730 -2.331 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.998 7.268 -0.150 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.831 7.089 -0.066 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.806 7.672 -2.533 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.765 8.987 -1.322 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.216 8.466 -2.185 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.442 3.631 -2.894 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.131 1.287 0.212 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.042 3.556 -1.436 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.314 2.294 0.672 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.015 3.703 -0.382 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.036 2.045 -1.103 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.797 3.628 1.293 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.120 0.913 -2.647 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.670 -1.828 1.426 0.00 0.00 H+0 HETATM 135 H UNK 0 13.350 3.583 -0.359 0.00 0.00 H+0 CONECT 1 2 88 89 CONECT 2 1 3 85 CONECT 3 2 4 90 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 91 92 CONECT 8 6 9 93 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 94 95 CONECT 13 11 14 96 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 97 98 CONECT 18 16 19 99 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 26 CONECT 22 21 23 100 CONECT 23 22 24 101 CONECT 24 23 25 83 CONECT 25 24 26 27 CONECT 26 25 21 CONECT 27 25 28 31 CONECT 28 27 29 102 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 27 CONECT 32 30 33 34 CONECT 33 32 103 104 CONECT 34 32 35 105 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 106 107 CONECT 39 37 40 108 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 CONECT 43 42 44 109 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 42 CONECT 47 45 48 49 110 CONECT 48 47 111 112 113 CONECT 49 47 50 114 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 CONECT 53 52 54 115 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 52 CONECT 57 55 58 116 117 CONECT 58 57 59 118 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 119 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 61 CONECT 66 64 67 70 CONECT 67 66 68 120 CONECT 68 67 69 121 122 CONECT 69 68 123 124 125 CONECT 70 66 71 126 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 77 127 CONECT 74 73 75 76 128 CONECT 75 74 129 130 131 CONECT 76 74 132 CONECT 77 73 78 133 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 84 CONECT 81 80 82 134 CONECT 82 81 83 CONECT 83 82 84 24 CONECT 84 83 80 CONECT 85 2 86 87 CONECT 86 85 CONECT 87 85 135 CONECT 88 1 CONECT 89 1 CONECT 90 3 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 17 CONECT 98 17 CONECT 99 18 CONECT 100 22 CONECT 101 23 CONECT 102 28 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 38 CONECT 107 38 CONECT 108 39 CONECT 109 43 CONECT 110 47 CONECT 111 48 CONECT 112 48 CONECT 113 48 CONECT 114 49 CONECT 115 53 CONECT 116 57 CONECT 117 57 CONECT 118 58 CONECT 119 62 CONECT 120 67 CONECT 121 68 CONECT 122 68 CONECT 123 69 CONECT 124 69 CONECT 125 69 CONECT 126 70 CONECT 127 73 CONECT 128 74 CONECT 129 75 CONECT 130 75 CONECT 131 75 CONECT 132 76 CONECT 133 77 CONECT 134 81 CONECT 135 87 MASTER 0 0 0 0 0 0 0 0 135 0 282 0 END SMILES for NP0004118 (Thioplabin B)[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N([H])\C(=C(/[H])C([H])([H])C([H])([H])[H])C3=NC(=C([H])O3)C(=O)N([H])C([H])([H])C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C3=NC(=C([H])O3)C2=N1)C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H] INCHI for NP0004118 (Thioplabin B)InChI=1S/C53H48N16O15S3/c1-10-11-30-50-66-32(16-84-50)43(75)54-14-36-62-33(17-85-36)45(77)60-25(7)51-67-34(18-86-51)46(78)58-23(5)41(73)59-24(6)49-65-31(15-83-49)38-28(52-68-35(19-87-52)47(79)69-37(27(9)70)48(80)64-30)12-13-29(63-38)44(76)57-22(4)40(72)55-20(2)39(71)56-21(3)42(74)61-26(8)53(81)82/h11-13,15-19,25,27,37,70H,2-6,8,10,14H2,1,7,9H3,(H,54,75)(H,55,72)(H,56,71)(H,57,76)(H,58,78)(H,59,73)(H,60,77)(H,61,74)(H,64,80)(H,69,79)(H,81,82)/b30-11+/t25-,27-,37-/m0/s1 3D Structure for NP0004118 (Thioplabin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H48N16O15S3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1245.2400 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1244.26472 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[2-(2-{[(14S,17E,31S)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{2-[2-(2-{[(14S,17E,31S)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC\C=C1\NC(=O)C(NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=CSC(CNC(=O)C3=COC1=N3)=N2)C(C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H48N16O15S3/c1-10-11-30-50-66-32(16-84-50)43(75)54-14-36-62-33(17-85-36)45(77)60-25(7)51-67-34(18-86-51)46(78)58-23(5)41(73)59-24(6)49-65-31(15-83-49)38-28(52-68-35(19-87-52)47(79)69-37(27(9)70)48(80)64-30)12-13-29(63-38)44(76)57-22(4)40(72)55-20(2)39(71)56-21(3)42(74)61-26(8)53(81)82/h11-13,15-19,25,27,37,70H,2-6,8,10,14H2,1,7,9H3,(H,54,75)(H,55,72)(H,56,71)(H,57,76)(H,58,78)(H,59,73)(H,60,77)(H,61,74)(H,64,80)(H,69,79)(H,81,82)/b30-11+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FAFLNDDWHHEPOH-KNBZMSCYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004877 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17300260 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 119078853 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
