Showing NP-Card for Thioviridamide (NP0006259)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:17:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006259 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thioviridamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thioviridamide is found in Streptomyces atroolivaceus and Streptomyces olivoviridis. Thioviridamide was first documented in 2006 (PMID: 16568712). Based on a literature review very few articles have been published on Thioviridamide. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006259 (Thioviridamide)
Mrv1652307012119043D
180181 0 0 0 0 999 V2000
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M CHG 1 67 1
M END
3D MOL for NP0006259 (Thioviridamide)
RDKit 3D
180181 0 0 0 0 0 0 0 0999 V2000
-6.9189 4.2569 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8234 -1.1015 2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5573 -2.4462 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9226 -1.2021 1.2013 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2306 -1.5569 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -1.8514 3.1651 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2989 -1.6329 0.5275 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8798 -2.9024 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6751 -3.2586 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5349 -1.9979 -2.7265 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8137 -1.9808 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5568 -1.8092 1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8343 -1.3479 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1112 -1.6916 1.8544 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1252 -0.5294 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3592 0.8560 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5768 1.4756 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6420 0.8389 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6206 2.9224 0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0687 3.0730 2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2899 3.4369 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4645 3.7273 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8807 3.4347 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7709 2.6702 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4621 3.9100 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9999 -1.0852 -1.3808 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1427 -0.0596 -2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3082 -1.6712 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 -0.1519 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -0.1869 -2.5286 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1416 -1.0607 -4.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 -2.0358 -4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9230 -2.5180 -3.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0076 -1.8272 -2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1305 -1.9710 -1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9925 -0.9762 -3.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3690 -1.6284 -3.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1711 -1.1192 -4.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0823 -1.7875 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8657 -2.8395 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7022 -2.7082 -0.1759 N 0 0 0 0 0 4 0 0 0 0 0 0
-12.7782 -3.5844 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4405 -1.6124 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0509 -1.0692 -1.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6644 0.1085 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9849 0.4193 -3.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2978 1.2932 -2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2234 2.1594 -2.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8465 1.5118 -0.6708 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3853 2.7844 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8337 2.9271 0.1226 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0320 4.3407 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4079 2.0100 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9049 0.4391 0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9811 0.2453 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4121 0.1612 2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4928 0.1245 1.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2317 -1.3938 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7276 0.6221 2.1819 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 1.2252 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.4937 2.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0373 3.3873 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0451 4.9213 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7985 4.9276 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7093 3.0974 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6222 4.8184 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 4.5737 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 3.2660 4.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.7689 3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 4.4499 4.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 2.6797 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 3.6119 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9076 -0.3764 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 0.9370 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -0.3163 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 -0.6609 3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 -2.4463 2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 -1.1541 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -3.0322 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -2.1504 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -3.6516 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 -3.3086 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 -2.1639 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 0.0209 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 0.3348 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -1.1417 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 -1.3696 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 -2.4777 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -2.2138 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 -0.4012 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4606 -3.0957 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8203 -2.9544 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 -2.3790 3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 -0.9996 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1496 -0.7873 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9053 -3.7732 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7982 -2.8254 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7302 -3.4663 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2520 -4.1936 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3814 -3.0191 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1971 -1.2839 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8590 -1.7173 -4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5012 -2.3897 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0909 -0.4495 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4926 1.4782 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7932 3.8936 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1836 3.3807 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3801 2.1019 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2129 3.9158 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3185 4.8266 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0139 3.6585 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4470 2.4245 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7580 3.2412 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1317 1.7648 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3959 -1.9038 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4942 -0.6599 -3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7810 0.7750 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1060 0.2390 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5187 -1.8481 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4187 -2.6992 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1698 -1.1173 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 -1.1434 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 0.5642 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4817 -0.7605 -4.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0010 -2.4841 -5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7475 -3.5476 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6887 -1.1190 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1132 -2.6909 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9212 -1.7667 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1691 -3.6604 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1403 -2.9905 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7776 -3.9855 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5031 -4.3808 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1964 -1.2791 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2154 0.4384 -3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5014 0.9469 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7721 0.0104 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6305 0.9558 -3.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7290 1.7494 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9394 2.7759 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9529 3.6847 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4077 2.9821 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5469 4.3158 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1064 4.5445 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4540 5.0733 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5840 1.0322 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7226 1.8919 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3795 2.4546 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6871 -0.2687 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1841 0.5112 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 -1.6775 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1549 -1.9747 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 -1.6469 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 0.4706 3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
33 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
45 47 1 1
45 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
41 52 1 0
52 53 1 0
52 54 1 0
9 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
66 67 1 0
67 68 1 0
67 69 2 0
69 70 1 0
70 71 1 0
62 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
75 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 2 0
86 5 1 0
70 65 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
3 93 1 1
4 94 1 0
4 95 1 0
4 96 1 0
5 97 1 1
6 98 1 0
9 99 1 1
10100 1 0
13101 1 1
14102 1 0
14103 1 0
14104 1 0
15105 1 0
18106 1 1
19107 1 0
19108 1 0
19109 1 0
20110 1 0
23111 1 6
24112 1 0
24113 1 0
24114 1 0
25115 1 0
28116 1 1
29117 1 0
29118 1 0
29119 1 0
30120 1 0
33121 1 6
34122 1 0
34123 1 0
35124 1 0
35125 1 0
37126 1 0
37127 1 0
37128 1 0
38129 1 0
41130 1 6
42131 1 0
46132 1 0
46133 1 0
46134 1 0
47135 1 0
48136 1 0
48137 1 0
50138 1 0
50139 1 0
50140 1 0
52141 1 6
53142 1 0
53143 1 0
53144 1 0
54145 1 0
54146 1 0
54147 1 0
55148 1 0
55149 1 0
57150 1 0
58151 1 0
59152 1 0
62153 1 6
63154 1 6
64155 1 0
66156 1 0
68157 1 0
68158 1 0
68159 1 0
69160 1 0
71161 1 0
71162 1 0
71163 1 0
72164 1 0
75165 1 6
76166 1 0
76167 1 0
77168 1 6
78169 1 0
78170 1 0
78171 1 0
79172 1 0
79173 1 0
79174 1 0
80175 1 0
83176 1 6
84177 1 0
84178 1 0
84179 1 0
85180 1 0
M CHG 1 67 1
M END
3D SDF for NP0006259 (Thioviridamide)
Mrv1652307012119043D
180181 0 0 0 0 999 V2000
-6.9189 4.2569 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0193 4.0017 1.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7765 3.7019 2.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1036 3.5038 3.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 2.5090 1.7599 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5567 2.6437 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 1.7399 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 2.1866 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 0.3252 -0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8665 0.1285 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -1.0933 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 -2.0896 0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 -1.2176 1.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3050 -1.3908 2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 -2.4002 0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -2.7836 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 -4.1866 0.5141 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6903 -2.0349 2.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9776 -2.7972 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -0.6565 1.8031 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -0.0335 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 1.6580 0.8694 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6843 -0.5601 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0680 -1.4481 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 -1.2058 0.5375 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6369 -0.5232 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 1.0565 1.7813 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8234 -1.1015 2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5573 -2.4462 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9226 -1.2021 1.2013 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2306 -1.5569 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -1.8514 3.1651 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2989 -1.6329 0.5275 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8798 -2.9024 -0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6751 -3.2586 -1.4041 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5349 -1.9979 -2.7265 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8137 -1.9808 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5568 -1.8092 1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8343 -1.3479 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1112 -1.6916 1.8544 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1252 -0.5294 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3592 0.8560 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5768 1.4756 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6420 0.8389 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6206 2.9224 0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0687 3.0730 2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2899 3.4369 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4645 3.7273 -0.3028 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8807 3.4347 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7709 2.6702 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4621 3.9100 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9999 -1.0852 -1.3808 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1427 -0.0596 -2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3082 -1.6712 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 -0.1519 -2.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9720 -0.1869 -2.5286 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1416 -1.0607 -4.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 -2.0358 -4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9230 -2.5180 -3.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0076 -1.8272 -2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1305 -1.9710 -1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9925 -0.9762 -3.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3690 -1.6284 -3.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1711 -1.1192 -4.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0823 -1.7875 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8657 -2.8395 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7022 -2.7082 -0.1759 N 0 3 0 0 0 4 0 0 0 0 0 0
-12.7782 -3.5844 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4405 -1.6124 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0509 -1.0692 -1.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6644 0.1085 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9849 0.4193 -3.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2978 1.2932 -2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2234 2.1594 -2.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8465 1.5118 -0.6708 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3853 2.7844 -0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8337 2.9271 0.1226 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0320 4.3407 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4079 2.0100 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9049 0.4391 0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9811 0.2453 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4121 0.1612 2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4928 0.1245 1.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2317 -1.3938 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7276 0.6221 2.1819 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 1.2252 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.4937 2.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0373 3.3873 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0451 4.9213 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7985 4.9276 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7093 3.0974 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6222 4.8184 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 4.5737 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 3.2660 4.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 2.7689 3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 4.4499 4.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 2.6797 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 3.6119 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9076 -0.3764 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 0.9370 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -0.3163 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 -0.6609 3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 -2.4463 2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 -1.1541 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 -3.0322 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -2.1504 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -3.6516 3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 -3.3086 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 -2.1639 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 0.0209 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 0.3348 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -1.1417 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 -1.3696 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 -2.4777 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -2.2138 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 -0.4012 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4606 -3.0957 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8203 -2.9544 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 -2.3790 3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 -0.9996 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1496 -0.7873 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9053 -3.7732 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7982 -2.8254 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7302 -3.4663 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2520 -4.1936 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3814 -3.0191 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1971 -1.2839 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8590 -1.7173 -4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5012 -2.3897 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0909 -0.4495 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4926 1.4782 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7932 3.8936 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1836 3.3807 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3801 2.1019 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2129 3.9158 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3185 4.8266 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0139 3.6585 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4470 2.4245 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7580 3.2412 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1317 1.7648 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3959 -1.9038 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4942 -0.6599 -3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7810 0.7750 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1060 0.2390 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5187 -1.8481 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4187 -2.6992 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1698 -1.1173 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 -1.1434 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 0.5642 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4817 -0.7605 -4.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0010 -2.4841 -5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7475 -3.5476 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6887 -1.1190 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1132 -2.6909 -3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9212 -1.7667 -4.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1691 -3.6604 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1403 -2.9905 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7776 -3.9855 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5031 -4.3808 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1964 -1.2791 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2154 0.4384 -3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5014 0.9469 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7721 0.0104 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6305 0.9558 -3.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7290 1.7494 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9394 2.7759 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9529 3.6847 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4077 2.9821 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5469 4.3158 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1064 4.5445 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4540 5.0733 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5840 1.0322 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7226 1.8919 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3795 2.4546 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6871 -0.2687 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1841 0.5112 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 -1.6775 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1549 -1.9747 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 -1.6469 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 0.4706 3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
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9 10 1 0 0 0 0
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15 16 1 0 0 0 0
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18 19 1 0 0 0 0
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20 21 1 0 0 0 0
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23 25 1 0 0 0 0
25 26 1 0 0 0 0
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28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
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33 34 1 0 0 0 0
34 35 1 0 0 0 0
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33 38 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
41 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
9 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
62 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
75 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 5 1 0 0 0 0
70 65 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
2 91 1 0 0 0 0
2 92 1 0 0 0 0
3 93 1 1 0 0 0
4 94 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 1 0 0 0
6 98 1 0 0 0 0
9 99 1 1 0 0 0
10100 1 0 0 0 0
13101 1 1 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
18106 1 1 0 0 0
19107 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 6 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 0 0 0 0
28116 1 1 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
33121 1 6 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
38129 1 0 0 0 0
41130 1 6 0 0 0
42131 1 0 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
47135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
52141 1 6 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
57150 1 0 0 0 0
58151 1 0 0 0 0
59152 1 0 0 0 0
62153 1 6 0 0 0
63154 1 6 0 0 0
64155 1 0 0 0 0
66156 1 0 0 0 0
68157 1 0 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
69160 1 0 0 0 0
71161 1 0 0 0 0
71162 1 0 0 0 0
71163 1 0 0 0 0
72164 1 0 0 0 0
75165 1 6 0 0 0
76166 1 0 0 0 0
76167 1 0 0 0 0
77168 1 6 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
79172 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
80175 1 0 0 0 0
83176 1 6 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
84179 1 0 0 0 0
85180 1 0 0 0 0
M CHG 1 67 1
M END
> <DATABASE_ID>
NP0006259
> <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(=S)[C@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S\C([H])=C([H])/N([H])C1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H92N14O10S7/c1-17-29(6)41-49(78)58-31(8)44(73)63-37(22-27(2)3)46(75)67-42(43(72)39-24-69(14)26-70(39)15)48(77)57-19-21-87-25-38(47(76)66-41)64-45(74)32(9)59-50(81)33(10)60-51(82)34(11)61-52(83)35(12)62-53(84)36(18-20-86-16)65-54(85)40(28(4)5)68-55(79)56(13,80)23-30(7)71/h19,21,24,26-29,31-38,40-43,72,80H,17-18,20,22-23,25H2,1-16H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,81,82,83,84,85)/p+1/b21-19-/t29-,31+,32-,33-,34+,35-,36+,37-,38-,40+,41+,42-,43-,56-/m1/s1
> <INCHI_KEY>
TZZVQGHYMBASEV-VZCXRCSSSA-O
> <FORMULA>
C56H93N14O10S7
> <MOLECULAR_WEIGHT>
1346.87
> <EXACT_MASS>
1345.523859889
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
143.9166226982406
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(S)-[(2Z,6R,9R,12S,15S,18S)-15-[(2R)-butan-2-yl]-18-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-hydroxy-2-methyl-4-oxopentanamido]-3-methylbutanethioamido]-4-(methylsulfanyl)butanethioamido]propanethioamido]propanethioamido]propanethioamido]propanamido]-12-methyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethyl-1H-imidazol-3-ium
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
-3.097508700138414
> <ALOGPS_LOGS>
-5.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.557126519253748
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.156386647536676
> <JCHEM_POLAR_SURFACE_AREA>
330.1899999999999
> <JCHEM_REFRACTIVITY>
361.96450000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(S)-[(2Z,6R,9R,12S,15S,18S)-15-[(2R)-butan-2-yl]-18-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-hydroxy-2-methyl-4-oxopentanamido]-3-methylbutanethioamido]-4-(methylsulfanyl)butanethioamido]propanethioamido]propanethioamido]propanethioamido]propanamido]-12-methyl-9-(2-methylpropyl)-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 NP0006259 (Thioviridamide)
RDKit 3D
180181 0 0 0 0 0 0 0 0999 V2000
-6.9189 4.2569 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0193 4.0017 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7765 3.7019 2.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1036 3.5038 3.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 2.5090 1.7599 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5567 2.6437 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 1.7399 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 2.1866 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 0.3252 -0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8665 0.1285 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -1.0933 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 -2.0896 0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 -1.2176 1.0736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3050 -1.3908 2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 -2.4002 0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -2.7836 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 -4.1866 0.5141 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6903 -2.0349 2.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9776 -2.7972 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -0.6565 1.8031 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -0.0335 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 1.6580 0.8694 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6843 -0.5601 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0680 -1.4481 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 -1.2058 0.5375 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6369 -0.5232 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 1.0565 1.7813 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8234 -1.1015 2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5573 -2.4462 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9226 -1.2021 1.2013 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2306 -1.5569 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 -1.8514 3.1651 S 0 0 0 0 0 0 0 0 0 0 0 0
10.2989 -1.6329 0.5275 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8798 -2.9024 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6751 -3.2586 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5349 -1.9979 -2.7265 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8137 -1.9808 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5568 -1.8092 1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8343 -1.3479 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1112 -1.6916 1.8544 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1252 -0.5294 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3592 0.8560 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5768 1.4756 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6420 0.8389 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6206 2.9224 0.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0687 3.0730 2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2899 3.4369 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4645 3.7273 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8807 3.4347 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7709 2.6702 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4621 3.9100 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9999 -1.0852 -1.3808 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1427 -0.0596 -2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3082 -1.6712 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 -0.1519 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -0.1869 -2.5286 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1416 -1.0607 -4.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 -2.0358 -4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9230 -2.5180 -3.2473 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0076 -1.8272 -2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1305 -1.9710 -1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9925 -0.9762 -3.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3690 -1.6284 -3.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1711 -1.1192 -4.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0823 -1.7875 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8657 -2.8395 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7022 -2.7082 -0.1759 N 0 0 0 0 0 4 0 0 0 0 0 0
-12.7782 -3.5844 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4405 -1.6124 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0509 -1.0692 -1.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6644 0.1085 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9849 0.4193 -3.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2978 1.2932 -2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2234 2.1594 -2.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8465 1.5118 -0.6708 C 0 0 1 0 0 0 0 0 0 0 0 0
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84178 1 0
84179 1 0
85180 1 0
M CHG 1 67 1
M END
PDB for NP0006259 (Thioviridamide)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 -6.919 4.257 0.025 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.019 4.002 1.476 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.777 3.702 2.225 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.104 3.504 3.721 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.979 2.509 1.760 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.557 2.644 0.419 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.578 1.740 -0.662 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.995 2.187 -1.792 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.168 0.325 -0.642 0.00 0.00 C+0 HETATM 10 N UNK 0 -2.866 0.129 -0.083 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.440 -1.093 0.461 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.172 -2.090 0.451 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.072 -1.218 1.074 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.305 -1.391 2.597 0.00 0.00 C+0 HETATM 15 N UNK 0 -0.397 -2.400 0.635 0.00 0.00 N+0 HETATM 16 C UNK 0 0.877 -2.784 1.090 0.00 0.00 C+0 HETATM 17 S UNK 0 1.560 -4.187 0.514 0.00 0.00 S+0 HETATM 18 C UNK 0 1.690 -2.035 2.079 0.00 0.00 C+0 HETATM 19 C UNK 0 2.978 -2.797 2.404 0.00 0.00 C+0 HETATM 20 N UNK 0 1.902 -0.657 1.803 0.00 0.00 N+0 HETATM 21 C UNK 0 2.734 -0.034 0.881 0.00 0.00 C+0 HETATM 22 S UNK 0 2.564 1.658 0.869 0.00 0.00 S+0 HETATM 23 C UNK 0 3.684 -0.560 -0.088 0.00 0.00 C+0 HETATM 24 C UNK 0 3.068 -1.448 -1.152 0.00 0.00 C+0 HETATM 25 N UNK 0 4.812 -1.206 0.538 0.00 0.00 N+0 HETATM 26 C UNK 0 5.637 -0.523 1.447 0.00 0.00 C+0 HETATM 27 S UNK 0 5.293 1.056 1.781 0.00 0.00 S+0 HETATM 28 C UNK 0 6.823 -1.101 2.138 0.00 0.00 C+0 HETATM 29 C UNK 0 6.557 -2.446 2.727 0.00 0.00 C+0 HETATM 30 N UNK 0 7.923 -1.202 1.201 0.00 0.00 N+0 HETATM 31 C UNK 0 9.231 -1.557 1.631 0.00 0.00 C+0 HETATM 32 S UNK 0 9.600 -1.851 3.165 0.00 0.00 S+0 HETATM 33 C UNK 0 10.299 -1.633 0.528 0.00 0.00 C+0 HETATM 34 C UNK 0 9.880 -2.902 -0.222 0.00 0.00 C+0 HETATM 35 C UNK 0 10.675 -3.259 -1.404 0.00 0.00 C+0 HETATM 36 S UNK 0 10.535 -1.998 -2.727 0.00 0.00 S+0 HETATM 37 C UNK 0 8.814 -1.981 -3.342 0.00 0.00 C+0 HETATM 38 N UNK 0 11.557 -1.809 1.188 0.00 0.00 N+0 HETATM 39 C UNK 0 12.834 -1.348 0.844 0.00 0.00 C+0 HETATM 40 S UNK 0 14.111 -1.692 1.854 0.00 0.00 S+0 HETATM 41 C UNK 0 13.125 -0.529 -0.336 0.00 0.00 C+0 HETATM 42 N UNK 0 13.359 0.856 0.021 0.00 0.00 N+0 HETATM 43 C UNK 0 14.577 1.476 0.282 0.00 0.00 C+0 HETATM 44 O UNK 0 15.642 0.839 0.240 0.00 0.00 O+0 HETATM 45 C UNK 0 14.621 2.922 0.614 0.00 0.00 C+0 HETATM 46 C UNK 0 15.069 3.073 2.044 0.00 0.00 C+0 HETATM 47 O UNK 0 13.290 3.437 0.597 0.00 0.00 O+0 HETATM 48 C UNK 0 15.464 3.727 -0.303 0.00 0.00 C+0 HETATM 49 C UNK 0 16.881 3.435 -0.437 0.00 0.00 C+0 HETATM 50 C UNK 0 17.771 2.670 0.431 0.00 0.00 C+0 HETATM 51 O UNK 0 17.462 3.910 -1.463 0.00 0.00 O+0 HETATM 52 C UNK 0 14.000 -1.085 -1.381 0.00 0.00 C+0 HETATM 53 C UNK 0 14.143 -0.060 -2.553 0.00 0.00 C+0 HETATM 54 C UNK 0 15.308 -1.671 -1.066 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.173 -0.152 -2.122 0.00 0.00 C+0 HETATM 56 S UNK 0 -5.972 -0.187 -2.529 0.00 0.00 S+0 HETATM 57 C UNK 0 -6.142 -1.061 -4.073 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.026 -2.036 -4.218 0.00 0.00 C+0 HETATM 59 N UNK 0 -7.923 -2.518 -3.247 0.00 0.00 N+0 HETATM 60 C UNK 0 -9.008 -1.827 -2.648 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.130 -1.971 -1.409 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.992 -0.976 -3.316 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.369 -1.628 -3.377 0.00 0.00 C+0 HETATM 64 O UNK 0 -12.171 -1.119 -4.378 0.00 0.00 O+0 HETATM 65 C UNK 0 -12.082 -1.788 -2.130 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.866 -2.840 -1.223 0.00 0.00 C+0 HETATM 67 N UNK 0 -12.702 -2.708 -0.176 0.00 0.00 N+1 HETATM 68 C UNK 0 -12.778 -3.584 0.974 0.00 0.00 C+0 HETATM 69 C UNK 0 -13.441 -1.612 -0.393 0.00 0.00 C+0 HETATM 70 N UNK 0 -13.051 -1.069 -1.580 0.00 0.00 N+0 HETATM 71 C UNK 0 -13.664 0.109 -2.131 0.00 0.00 C+0 HETATM 72 N UNK 0 -9.985 0.419 -3.064 0.00 0.00 N+0 HETATM 73 C UNK 0 -10.298 1.293 -2.051 0.00 0.00 C+0 HETATM 74 O UNK 0 -11.223 2.159 -2.380 0.00 0.00 O+0 HETATM 75 C UNK 0 -9.847 1.512 -0.671 0.00 0.00 C+0 HETATM 76 C UNK 0 -10.385 2.784 -0.040 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.834 2.927 0.123 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.032 4.341 0.770 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.408 2.010 1.200 0.00 0.00 C+0 HETATM 80 N UNK 0 -9.905 0.439 0.247 0.00 0.00 N+0 HETATM 81 C UNK 0 -8.981 0.245 1.287 0.00 0.00 C+0 HETATM 82 O UNK 0 -9.412 0.161 2.499 0.00 0.00 O+0 HETATM 83 C UNK 0 -7.493 0.125 1.060 0.00 0.00 C+0 HETATM 84 C UNK 0 -7.232 -1.394 1.050 0.00 0.00 C+0 HETATM 85 N UNK 0 -6.728 0.622 2.182 0.00 0.00 N+0 HETATM 86 C UNK 0 -5.465 1.225 2.229 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.553 0.494 2.808 0.00 0.00 O+0 HETATM 88 H UNK 0 -7.037 3.387 -0.615 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.045 4.921 -0.236 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.798 4.928 -0.261 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.709 3.097 1.591 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.622 4.818 1.949 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.109 4.574 2.179 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.197 3.266 4.292 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.924 2.769 3.837 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.496 4.450 4.156 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.986 2.680 2.356 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.136 3.612 0.194 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.908 -0.376 -0.192 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.217 0.937 -0.093 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.524 -0.316 0.870 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.747 -0.661 3.173 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.207 -2.446 2.876 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.396 -1.154 2.823 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.877 -3.032 -0.077 0.00 0.00 H+0 HETATM 106 H UNK 0 1.096 -2.150 3.059 0.00 0.00 H+0 HETATM 107 H UNK 0 2.659 -3.652 3.079 0.00 0.00 H+0 HETATM 108 H UNK 0 3.298 -3.309 1.480 0.00 0.00 H+0 HETATM 109 H UNK 0 3.715 -2.164 2.886 0.00 0.00 H+0 HETATM 110 H UNK 0 1.323 0.021 2.423 0.00 0.00 H+0 HETATM 111 H UNK 0 4.091 0.335 -0.684 0.00 0.00 H+0 HETATM 112 H UNK 0 3.477 -1.142 -2.149 0.00 0.00 H+0 HETATM 113 H UNK 0 1.975 -1.370 -1.136 0.00 0.00 H+0 HETATM 114 H UNK 0 3.438 -2.478 -1.001 0.00 0.00 H+0 HETATM 115 H UNK 0 5.056 -2.214 0.329 0.00 0.00 H+0 HETATM 116 H UNK 0 7.126 -0.401 2.983 0.00 0.00 H+0 HETATM 117 H UNK 0 7.461 -3.096 2.786 0.00 0.00 H+0 HETATM 118 H UNK 0 5.820 -2.954 2.067 0.00 0.00 H+0 HETATM 119 H UNK 0 6.177 -2.379 3.769 0.00 0.00 H+0 HETATM 120 H UNK 0 7.716 -1.000 0.186 0.00 0.00 H+0 HETATM 121 H UNK 0 10.150 -0.787 -0.101 0.00 0.00 H+0 HETATM 122 H UNK 0 9.905 -3.773 0.490 0.00 0.00 H+0 HETATM 123 H UNK 0 8.798 -2.825 -0.529 0.00 0.00 H+0 HETATM 124 H UNK 0 11.730 -3.466 -1.179 0.00 0.00 H+0 HETATM 125 H UNK 0 10.252 -4.194 -1.863 0.00 0.00 H+0 HETATM 126 H UNK 0 8.381 -3.019 -3.270 0.00 0.00 H+0 HETATM 127 H UNK 0 8.197 -1.284 -2.732 0.00 0.00 H+0 HETATM 128 H UNK 0 8.859 -1.717 -4.403 0.00 0.00 H+0 HETATM 129 H UNK 0 11.501 -2.390 2.090 0.00 0.00 H+0 HETATM 130 H UNK 0 12.091 -0.450 -0.873 0.00 0.00 H+0 HETATM 131 H UNK 0 12.493 1.478 0.094 0.00 0.00 H+0 HETATM 132 H UNK 0 15.793 3.894 2.157 0.00 0.00 H+0 HETATM 133 H UNK 0 14.184 3.381 2.688 0.00 0.00 H+0 HETATM 134 H UNK 0 15.380 2.102 2.481 0.00 0.00 H+0 HETATM 135 H UNK 0 13.213 3.916 -0.261 0.00 0.00 H+0 HETATM 136 H UNK 0 15.319 4.827 -0.064 0.00 0.00 H+0 HETATM 137 H UNK 0 15.014 3.659 -1.345 0.00 0.00 H+0 HETATM 138 H UNK 0 17.447 2.425 1.429 0.00 0.00 H+0 HETATM 139 H UNK 0 18.758 3.241 0.584 0.00 0.00 H+0 HETATM 140 H UNK 0 18.132 1.765 -0.134 0.00 0.00 H+0 HETATM 141 H UNK 0 13.396 -1.904 -1.898 0.00 0.00 H+0 HETATM 142 H UNK 0 14.494 -0.660 -3.413 0.00 0.00 H+0 HETATM 143 H UNK 0 14.781 0.775 -2.293 0.00 0.00 H+0 HETATM 144 H UNK 0 13.106 0.239 -2.756 0.00 0.00 H+0 HETATM 145 H UNK 0 15.519 -1.848 -0.024 0.00 0.00 H+0 HETATM 146 H UNK 0 15.419 -2.699 -1.556 0.00 0.00 H+0 HETATM 147 H UNK 0 16.170 -1.117 -1.580 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.731 -1.143 -2.124 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.663 0.564 -2.768 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.482 -0.761 -4.908 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.001 -2.484 -5.237 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.747 -3.548 -2.959 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.689 -1.119 -4.446 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.113 -2.691 -3.758 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.921 -1.767 -4.487 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.169 -3.660 -1.296 0.00 0.00 H+0 HETATM 157 H UNK 0 -13.140 -2.990 1.837 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.778 -3.986 1.269 0.00 0.00 H+0 HETATM 159 H UNK 0 -13.503 -4.381 0.757 0.00 0.00 H+0 HETATM 160 H UNK 0 -14.196 -1.279 0.297 0.00 0.00 H+0 HETATM 161 H UNK 0 -13.215 0.438 -3.086 0.00 0.00 H+0 HETATM 162 H UNK 0 -13.501 0.947 -1.426 0.00 0.00 H+0 HETATM 163 H UNK 0 -14.772 0.010 -2.204 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.630 0.956 -3.974 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.729 1.749 -0.752 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.939 2.776 1.002 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.953 3.685 -0.522 0.00 0.00 H+0 HETATM 168 H UNK 0 -12.408 2.982 -0.775 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.547 4.316 1.763 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.106 4.545 0.774 0.00 0.00 H+0 HETATM 171 H UNK 0 -11.454 5.073 0.172 0.00 0.00 H+0 HETATM 172 H UNK 0 -12.584 1.032 0.739 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.723 1.892 2.043 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.380 2.455 1.504 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.687 -0.269 0.161 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.184 0.511 0.101 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.460 -1.678 1.796 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.155 -1.975 1.229 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.892 -1.647 0.031 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.250 0.471 3.109 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 92 CONECT 3 2 4 5 93 CONECT 4 3 94 95 96 CONECT 5 3 6 86 97 CONECT 6 5 7 98 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 55 99 CONECT 10 9 11 100 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 101 CONECT 14 13 102 103 104 CONECT 15 13 16 105 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 106 CONECT 19 18 107 108 109 CONECT 20 18 21 110 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 111 CONECT 24 23 112 113 114 CONECT 25 23 26 115 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 116 CONECT 29 28 117 118 119 CONECT 30 28 31 120 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 38 121 CONECT 34 33 35 122 123 CONECT 35 34 36 124 125 CONECT 36 35 37 CONECT 37 36 126 127 128 CONECT 38 33 39 129 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 52 130 CONECT 42 41 43 131 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 48 CONECT 46 45 132 133 134 CONECT 47 45 135 CONECT 48 45 49 136 137 CONECT 49 48 50 51 CONECT 50 49 138 139 140 CONECT 51 49 CONECT 52 41 53 54 141 CONECT 53 52 142 143 144 CONECT 54 52 145 146 147 CONECT 55 9 56 148 149 CONECT 56 55 57 CONECT 57 56 58 150 CONECT 58 57 59 151 CONECT 59 58 60 152 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 72 153 CONECT 63 62 64 65 154 CONECT 64 63 155 CONECT 65 63 66 70 CONECT 66 65 67 156 CONECT 67 66 68 69 CONECT 68 67 157 158 159 CONECT 69 67 70 160 CONECT 70 69 71 65 CONECT 71 70 161 162 163 CONECT 72 62 73 164 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 80 165 CONECT 76 75 77 166 167 CONECT 77 76 78 79 168 CONECT 78 77 169 170 171 CONECT 79 77 172 173 174 CONECT 80 75 81 175 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 176 CONECT 84 83 177 178 179 CONECT 85 83 86 180 CONECT 86 85 87 5 CONECT 87 86 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 3 CONECT 94 4 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 9 CONECT 100 10 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 18 CONECT 107 19 CONECT 108 19 CONECT 109 19 CONECT 110 20 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 29 CONECT 120 30 CONECT 121 33 CONECT 122 34 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 37 CONECT 127 37 CONECT 128 37 CONECT 129 38 CONECT 130 41 CONECT 131 42 CONECT 132 46 CONECT 133 46 CONECT 134 46 CONECT 135 47 CONECT 136 48 CONECT 137 48 CONECT 138 50 CONECT 139 50 CONECT 140 50 CONECT 141 52 CONECT 142 53 CONECT 143 53 CONECT 144 53 CONECT 145 54 CONECT 146 54 CONECT 147 54 CONECT 148 55 CONECT 149 55 CONECT 150 57 CONECT 151 58 CONECT 152 59 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 66 CONECT 157 68 CONECT 158 68 CONECT 159 68 CONECT 160 69 CONECT 161 71 CONECT 162 71 CONECT 163 71 CONECT 164 72 CONECT 165 75 CONECT 166 76 CONECT 167 76 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 78 CONECT 172 79 CONECT 173 79 CONECT 174 79 CONECT 175 80 CONECT 176 83 CONECT 177 84 CONECT 178 84 CONECT 179 84 CONECT 180 85 MASTER 0 0 0 0 0 0 0 0 180 0 362 0 END SMILES for NP0006259 (Thioviridamide)[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(=S)[C@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])S\C([H])=C([H])/N([H])C1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006259 (Thioviridamide)InChI=1S/C56H92N14O10S7/c1-17-29(6)41-49(78)58-31(8)44(73)63-37(22-27(2)3)46(75)67-42(43(72)39-24-69(14)26-70(39)15)48(77)57-19-21-87-25-38(47(76)66-41)64-45(74)32(9)59-50(81)33(10)60-51(82)34(11)61-52(83)35(12)62-53(84)36(18-20-86-16)65-54(85)40(28(4)5)68-55(79)56(13,80)23-30(7)71/h19,21,24,26-29,31-38,40-43,72,80H,17-18,20,22-23,25H2,1-16H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,81,82,83,84,85)/p+1/b21-19-/t29-,31+,32-,33-,34+,35-,36+,37-,38-,40+,41+,42-,43-,56-/m1/s1 3D Structure for NP0006259 (Thioviridamide) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H93N14O10S7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1346.8700 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1345.52386 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-[(S)-[(2Z,6R,9R,12S,15S,18S)-15-[(2R)-butan-2-yl]-18-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-hydroxy-2-methyl-4-oxopentanamido]-3-methylbutanethioamido]-4-(methylsulfanyl)butanethioamido]propanethioamido]propanethioamido]propanethioamido]propanamido]-12-methyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-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,9R,12S,15S,18S)-15-[(2R)-butan-2-yl]-18-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-hydroxy-2-methyl-4-oxopentanamido]-3-methylbutanethioamido]-4-(methylsulfanyl)butanethioamido]propanethioamido]propanethioamido]propanethioamido]propanamido]-12-methyl-9-(2-methylpropyl)-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 | CCC(C)C1NC(=O)C(CS\C=C/NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC1=O)C(O)C1=C[N+](C)=CN1C)NC(=O)C(C)NC(=S)C(C)NC(=S)C(C)NC(=S)C(C)NC(=S)C(CCSC)NC(=S)C(NC(=O)C(C)(O)CC(C)=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H92N14O10S7/c1-17-29(6)41-49(78)58-31(8)44(73)63-37(22-27(2)3)46(75)67-42(43(72)39-24-69(14)26-70(39)15)48(77)57-19-21-87-25-38(47(76)66-41)64-45(74)32(9)59-50(81)33(10)60-51(82)34(11)61-52(83)35(12)62-53(84)36(18-20-86-16)65-54(85)40(28(4)5)68-55(79)56(13,80)23-30(7)71/h19,21,24,26-29,31-38,40-43,72,80H,17-18,20,22-23,25H2,1-16H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,81,82,83,84,85)/p+1/b21-19- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TZZVQGHYMBASEV-VZCXRCSSSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA011569 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9896988 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11722272 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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