Showing NP-Card for Tuberactinomycin N (NP0021570)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:51:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tuberactinomycin N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tuberactinomycin N is also known as enviomycin. Tuberactinomycin N is found in Streptomyces, Streptomyces griseoverticillatus and Streptomyces griseoverticillatus var. tuberacticus N 6-130. Tuberactinomycin N was first documented in 1971 (PMID: 5158584). Based on a literature review very few articles have been published on Tuberactinomycin N. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0021570 (Tuberactinomycin N)
Mrv1652307042108003D
91 92 0 0 0 0 999 V2000
8.7324 -1.6345 1.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8743 -1.1946 2.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6935 0.2996 2.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0997 0.8769 1.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8679 0.6424 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 0.2901 1.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9731 0.5893 2.3227 N 0 0 1 0 0 0 0 0 0 0 0 0
5.0321 1.0158 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6673 0.4490 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.5004 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 0.9400 -1.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 0.3628 -1.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3840 1.3825 -1.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1744 1.1126 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 1.2308 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 1.2020 1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 1.3890 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5675 2.8781 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9040 3.7022 0.5380 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6130 5.1570 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5516 5.4732 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 4.5731 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 5.0196 -2.7302 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 3.2159 -1.6987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 0.9037 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.3330 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -0.8920 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -1.2511 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -1.6026 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0462 -1.1596 2.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9565 -0.3023 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 -0.3343 2.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 0.5073 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -1.8260 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -2.3589 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -1.9477 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -3.3176 -0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3314 -4.0180 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3509 -5.0754 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -2.8180 -1.7579 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 -2.1737 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -1.0026 -2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -2.5600 -2.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2340 -3.3355 -1.6951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4358 -3.7691 -2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -1.4570 -3.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -0.1186 -2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.8270 -3.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -1.0108 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 -2.1419 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8935 -1.7077 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2938 -1.5172 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.7642 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 0.5460 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0232 1.9693 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 1.3804 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 -0.7925 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 -0.1376 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 1.5254 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 0.9380 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 2.0901 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 1.7008 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.4631 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.3777 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 1.3636 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 0.7859 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.9067 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 3.2150 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 3.6752 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 3.4430 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 5.1296 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 5.8288 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 5.4986 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9019 4.8620 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 2.5150 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 1.6848 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 -2.3220 3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -1.7408 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3397 -0.1664 3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0761 -0.5208 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -1.8349 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -4.1700 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 -3.3791 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 -4.4097 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -5.7236 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -2.9856 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 -3.2797 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -2.8093 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -4.3250 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -4.1713 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -1.6488 -3.9172 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
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
28 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 1 0 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 12 1 0 0 0 0
24 18 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 51 1 0 0 0 0
2 52 1 0 0 0 0
3 53 1 0 0 0 0
3 54 1 0 0 0 0
4 55 1 1 0 0 0
5 56 1 0 0 0 0
6 57 1 6 0 0 0
7 58 1 0 0 0 0
7 59 1 0 0 0 0
8 60 1 0 0 0 0
8 61 1 0 0 0 0
11 62 1 0 0 0 0
12 63 1 1 0 0 0
13 64 1 0 0 0 0
13 65 1 0 0 0 0
14 66 1 0 0 0 0
17 67 1 6 0 0 0
18 68 1 6 0 0 0
19 69 1 0 0 0 0
19 70 1 0 0 0 0
20 71 1 0 0 0 0
20 72 1 0 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
24 75 1 0 0 0 0
25 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
34 81 1 0 0 0 0
37 82 1 6 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
43 87 1 6 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
45 90 1 0 0 0 0
46 91 1 0 0 0 0
M END
3D MOL for NP0021570 (Tuberactinomycin N)
RDKit 3D
91 92 0 0 0 0 0 0 0 0999 V2000
8.7324 -1.6345 1.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8743 -1.1946 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6935 0.2996 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0997 0.8769 1.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8679 0.6424 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 0.2901 1.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9731 0.5893 2.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 1.0158 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 0.4490 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.5004 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 0.9400 -1.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 0.3628 -1.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3840 1.3825 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 1.1126 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 1.2308 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 1.2020 1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 1.3890 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5675 2.8781 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9040 3.7022 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 5.1570 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 5.4732 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 4.5731 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 5.0196 -2.7302 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 3.2159 -1.6987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 0.9037 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.3330 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -0.8920 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -1.2511 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -1.6026 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0462 -1.1596 2.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9565 -0.3023 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 -0.3343 2.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 0.5073 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -1.8260 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -2.3589 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -1.9477 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -3.3176 -0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3314 -4.0180 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -5.0754 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -2.8180 -1.7579 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 -2.1737 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -1.0026 -2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -2.5600 -2.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2340 -3.3355 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 -3.7691 -2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -1.4570 -3.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -0.1186 -2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.8270 -3.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -1.0108 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 -2.1419 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8935 -1.7077 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2938 -1.5172 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.7642 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 0.5460 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0232 1.9693 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 1.3804 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 -0.7925 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 -0.1376 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 1.5254 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 0.9380 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 2.0901 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 1.7008 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.4631 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.3777 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 1.3636 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 0.7859 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.9067 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 3.2150 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 3.6752 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 3.4430 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 5.1296 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 5.8288 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 5.4986 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9019 4.8620 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 2.5150 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 1.6848 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 -2.3220 3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -1.7408 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3397 -0.1664 3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0761 -0.5208 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -1.8349 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -4.1700 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 -3.3791 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 -4.4097 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -5.7236 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -2.9856 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 -3.2797 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -2.8093 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -4.3250 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -4.1713 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -1.6488 -3.9172 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
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
17 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
28 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
47 48 2 0
47 12 1 0
24 18 1 0
1 49 1 0
1 50 1 0
2 51 1 0
2 52 1 0
3 53 1 0
3 54 1 0
4 55 1 1
5 56 1 0
6 57 1 6
7 58 1 0
7 59 1 0
8 60 1 0
8 61 1 0
11 62 1 0
12 63 1 1
13 64 1 0
13 65 1 0
14 66 1 0
17 67 1 6
18 68 1 6
19 69 1 0
19 70 1 0
20 71 1 0
20 72 1 0
23 73 1 0
23 74 1 0
24 75 1 0
25 76 1 0
29 77 1 0
30 78 1 0
32 79 1 0
32 80 1 0
34 81 1 0
37 82 1 6
38 83 1 0
38 84 1 0
39 85 1 0
40 86 1 0
43 87 1 6
44 88 1 0
44 89 1 0
45 90 1 0
46 91 1 0
M END
3D SDF for NP0021570 (Tuberactinomycin N)
Mrv1652307042108003D
91 92 0 0 0 0 999 V2000
8.7324 -1.6345 1.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8743 -1.1946 2.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6935 0.2996 2.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0997 0.8769 1.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8679 0.6424 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 0.2901 1.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9731 0.5893 2.3227 N 0 0 1 0 0 0 0 0 0 0 0 0
5.0321 1.0158 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6673 0.4490 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.5004 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 0.9400 -1.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 0.3628 -1.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3840 1.3825 -1.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1744 1.1126 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 1.2308 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 1.2020 1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 1.3890 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5675 2.8781 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9040 3.7022 0.5380 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6130 5.1570 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5516 5.4732 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 4.5731 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 5.0196 -2.7302 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 3.2159 -1.6987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 0.9037 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.3330 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -0.8920 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -1.2511 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -1.6026 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0462 -1.1596 2.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9565 -0.3023 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 -0.3343 2.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 0.5073 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -1.8260 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -2.3589 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -1.9477 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -3.3176 -0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3314 -4.0180 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3509 -5.0754 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -2.8180 -1.7579 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 -2.1737 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -1.0026 -2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -2.5600 -2.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2340 -3.3355 -1.6951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4358 -3.7691 -2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -1.4570 -3.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -0.1186 -2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.8270 -3.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -1.0108 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 -2.1419 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8935 -1.7077 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2938 -1.5172 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.7642 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 0.5460 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0232 1.9693 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 1.3804 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 -0.7925 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 -0.1376 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 1.5254 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 0.9380 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 2.0901 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 1.7008 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.4631 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.3777 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 1.3636 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 0.7859 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.9067 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 3.2150 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 3.6752 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 3.4430 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 5.1296 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 5.8288 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 5.4986 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9019 4.8620 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 2.5150 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 1.6848 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 -2.3220 3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -1.7408 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3397 -0.1664 3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0761 -0.5208 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -1.8349 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -4.1700 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 -3.3791 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 -4.4097 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -5.7236 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -2.9856 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 -3.2797 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -2.8093 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -4.3250 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -4.1713 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -1.6488 -3.9172 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
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
28 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 1 0 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 12 1 0 0 0 0
24 18 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 51 1 0 0 0 0
2 52 1 0 0 0 0
3 53 1 0 0 0 0
3 54 1 0 0 0 0
4 55 1 1 0 0 0
5 56 1 0 0 0 0
6 57 1 6 0 0 0
7 58 1 0 0 0 0
7 59 1 0 0 0 0
8 60 1 0 0 0 0
8 61 1 0 0 0 0
11 62 1 0 0 0 0
12 63 1 1 0 0 0
13 64 1 0 0 0 0
13 65 1 0 0 0 0
14 66 1 0 0 0 0
17 67 1 6 0 0 0
18 68 1 6 0 0 0
19 69 1 0 0 0 0
19 70 1 0 0 0 0
20 71 1 0 0 0 0
20 72 1 0 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
24 75 1 0 0 0 0
25 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
34 81 1 0 0 0 0
37 82 1 6 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
43 87 1 6 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
45 90 1 0 0 0 0
46 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021570
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])N([H])C(=O)N([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7+/t10-,11-,12-,14+,15-,16+,18-/m0/s1
> <INCHI_KEY>
HPWIIERXAFODPP-ITQGCMRGSA-N
> <FORMULA>
C25H43N13O10
> <MOLECULAR_WEIGHT>
685.7
> <EXACT_MASS>
685.325584637
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
66.84365289853658
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4R)-3,6-diamino-N-[(3S,6E,9R,12S,15S)-3-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]-4-hydroxyhexanamide
> <ALOGPS_LOGP>
-3.50
> <JCHEM_LOGP>
-11.960219151554895
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
10.898740058675312
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.710745867328848
> <JCHEM_PKA_STRONGEST_BASIC>
10.52280045882786
> <JCHEM_POLAR_SURFACE_AREA>
392.85999999999996
> <JCHEM_REFRACTIVITY>
161.86530000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3,6-diamino-N-[(3S,6E,9R,12S,15S)-3-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]-4-hydroxyhexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021570 (Tuberactinomycin N)
RDKit 3D
91 92 0 0 0 0 0 0 0 0999 V2000
8.7324 -1.6345 1.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8743 -1.1946 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6935 0.2996 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0997 0.8769 1.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8679 0.6424 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 0.2901 1.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9731 0.5893 2.3227 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 1.0158 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 0.4490 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 -0.5004 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 0.9400 -1.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 0.3628 -1.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3840 1.3825 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 1.1126 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 1.2308 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 1.2020 1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 1.3890 -0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5675 2.8781 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9040 3.7022 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 5.1570 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 5.4732 -0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 4.5731 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 5.0196 -2.7302 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 3.2159 -1.6987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 0.9037 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.3330 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -0.8920 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -1.2511 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -1.6026 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0462 -1.1596 2.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9565 -0.3023 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3007 -0.3343 2.6183 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 0.5073 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -1.8260 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -2.3589 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -1.9477 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -3.3176 -0.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3314 -4.0180 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -5.0754 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -2.8180 -1.7579 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 -2.1737 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -1.0026 -2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -2.5600 -2.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2340 -3.3355 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 -3.7691 -2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -1.4570 -3.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -0.1186 -2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.8270 -3.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5068 -1.0108 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 -2.1419 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8935 -1.7077 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2938 -1.5172 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.7642 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0296 0.5460 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0232 1.9693 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 1.3804 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 -0.7925 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 -0.1376 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 1.5254 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 0.9380 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 2.0901 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 1.7008 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.4631 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.3777 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 1.3636 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 0.7859 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.9067 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 3.2150 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 3.6752 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 3.4430 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 5.1296 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 5.8288 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 5.4986 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9019 4.8620 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 2.5150 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 1.6848 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 -2.3220 3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -1.7408 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3397 -0.1664 3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0761 -0.5208 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -1.8349 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -4.1700 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 -3.3791 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 -4.4097 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -5.7236 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -2.9856 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 -3.2797 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -2.8093 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -4.3250 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -4.1713 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -1.6488 -3.9172 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
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
17 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
28 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
47 48 2 0
47 12 1 0
24 18 1 0
1 49 1 0
1 50 1 0
2 51 1 0
2 52 1 0
3 53 1 0
3 54 1 0
4 55 1 1
5 56 1 0
6 57 1 6
7 58 1 0
7 59 1 0
8 60 1 0
8 61 1 0
11 62 1 0
12 63 1 1
13 64 1 0
13 65 1 0
14 66 1 0
17 67 1 6
18 68 1 6
19 69 1 0
19 70 1 0
20 71 1 0
20 72 1 0
23 73 1 0
23 74 1 0
24 75 1 0
25 76 1 0
29 77 1 0
30 78 1 0
32 79 1 0
32 80 1 0
34 81 1 0
37 82 1 6
38 83 1 0
38 84 1 0
39 85 1 0
40 86 1 0
43 87 1 6
44 88 1 0
44 89 1 0
45 90 1 0
46 91 1 0
M END
PDB for NP0021570 (Tuberactinomycin N)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 N UNK 0 8.732 -1.635 1.373 0.00 0.00 N+0 HETATM 2 C UNK 0 7.874 -1.195 2.429 0.00 0.00 C+0 HETATM 3 C UNK 0 7.694 0.300 2.486 0.00 0.00 C+0 HETATM 4 C UNK 0 7.100 0.877 1.241 0.00 0.00 C+0 HETATM 5 O UNK 0 7.868 0.642 0.125 0.00 0.00 O+0 HETATM 6 C UNK 0 5.708 0.290 1.087 0.00 0.00 C+0 HETATM 7 N UNK 0 4.973 0.589 2.323 0.00 0.00 N+0 HETATM 8 C UNK 0 5.032 1.016 -0.051 0.00 0.00 C+0 HETATM 9 C UNK 0 3.667 0.449 -0.212 0.00 0.00 C+0 HETATM 10 O UNK 0 3.286 -0.500 0.556 0.00 0.00 O+0 HETATM 11 N UNK 0 2.788 0.940 -1.196 0.00 0.00 N+0 HETATM 12 C UNK 0 1.473 0.363 -1.321 0.00 0.00 C+0 HETATM 13 C UNK 0 0.384 1.383 -1.036 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.174 1.113 0.251 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.524 1.231 0.650 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.831 1.202 1.867 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.563 1.389 -0.387 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.567 2.878 -0.697 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.904 3.702 0.538 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.613 5.157 0.141 0.00 0.00 C+0 HETATM 21 N UNK 0 -3.552 5.473 -0.913 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.978 4.573 -1.752 0.00 0.00 C+0 HETATM 23 N UNK 0 -4.892 5.020 -2.730 0.00 0.00 N+0 HETATM 24 N UNK 0 -3.556 3.216 -1.699 0.00 0.00 N+0 HETATM 25 N UNK 0 -3.875 0.904 -0.021 0.00 0.00 N+0 HETATM 26 C UNK 0 -4.265 -0.333 0.452 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.300 -0.892 -0.165 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.838 -1.251 1.490 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.732 -1.603 2.442 0.00 0.00 C+0 HETATM 30 N UNK 0 -6.046 -1.160 2.563 0.00 0.00 N+0 HETATM 31 C UNK 0 -6.957 -0.302 1.997 0.00 0.00 C+0 HETATM 32 N UNK 0 -8.301 -0.334 2.618 0.00 0.00 N+0 HETATM 33 O UNK 0 -6.872 0.507 1.051 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.538 -1.826 1.641 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.685 -2.359 0.648 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.485 -1.948 0.688 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.992 -3.318 -0.413 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.331 -4.018 -0.177 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.351 -5.075 -1.117 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.904 -2.818 -1.758 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.887 -2.174 -2.429 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.181 -1.003 -2.904 0.00 0.00 O+0 HETATM 43 C UNK 0 0.501 -2.560 -2.726 0.00 0.00 C+0 HETATM 44 C UNK 0 1.234 -3.336 -1.695 0.00 0.00 C+0 HETATM 45 O UNK 0 2.436 -3.769 -2.340 0.00 0.00 O+0 HETATM 46 N UNK 0 1.308 -1.457 -3.152 0.00 0.00 N+0 HETATM 47 C UNK 0 1.289 -0.119 -2.720 0.00 0.00 C+0 HETATM 48 O UNK 0 1.100 0.827 -3.574 0.00 0.00 O+0 HETATM 49 H UNK 0 9.507 -1.011 1.131 0.00 0.00 H+0 HETATM 50 H UNK 0 8.280 -2.142 0.608 0.00 0.00 H+0 HETATM 51 H UNK 0 6.894 -1.708 2.337 0.00 0.00 H+0 HETATM 52 H UNK 0 8.294 -1.517 3.405 0.00 0.00 H+0 HETATM 53 H UNK 0 8.705 0.764 2.613 0.00 0.00 H+0 HETATM 54 H UNK 0 7.030 0.546 3.326 0.00 0.00 H+0 HETATM 55 H UNK 0 7.023 1.969 1.378 0.00 0.00 H+0 HETATM 56 H UNK 0 7.825 1.380 -0.544 0.00 0.00 H+0 HETATM 57 H UNK 0 5.720 -0.793 0.947 0.00 0.00 H+0 HETATM 58 H UNK 0 5.117 -0.138 3.038 0.00 0.00 H+0 HETATM 59 H UNK 0 5.236 1.525 2.705 0.00 0.00 H+0 HETATM 60 H UNK 0 5.572 0.938 -0.995 0.00 0.00 H+0 HETATM 61 H UNK 0 4.998 2.090 0.228 0.00 0.00 H+0 HETATM 62 H UNK 0 3.076 1.701 -1.819 0.00 0.00 H+0 HETATM 63 H UNK 0 1.322 -0.463 -0.589 0.00 0.00 H+0 HETATM 64 H UNK 0 0.909 2.378 -1.005 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.314 1.364 -1.870 0.00 0.00 H+0 HETATM 66 H UNK 0 0.496 0.786 0.997 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.189 0.907 -1.314 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.561 3.215 -1.014 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.998 3.675 0.745 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.291 3.443 1.408 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.605 5.130 -0.332 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.676 5.829 0.996 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.527 5.499 -3.575 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.902 4.862 -2.588 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.935 2.515 -2.339 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.623 1.685 -0.190 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.383 -2.322 3.230 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.529 -1.741 3.416 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.340 -0.166 3.612 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.076 -0.521 2.005 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.192 -1.835 2.670 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.254 -4.170 -0.257 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.191 -3.379 -0.427 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.326 -4.410 0.846 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.074 -5.724 -0.900 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.813 -2.986 -2.330 0.00 0.00 H+0 HETATM 87 H UNK 0 0.458 -3.280 -3.635 0.00 0.00 H+0 HETATM 88 H UNK 0 1.588 -2.809 -0.817 0.00 0.00 H+0 HETATM 89 H UNK 0 0.748 -4.325 -1.445 0.00 0.00 H+0 HETATM 90 H UNK 0 2.205 -4.171 -3.216 0.00 0.00 H+0 HETATM 91 H UNK 0 2.043 -1.649 -3.917 0.00 0.00 H+0 CONECT 1 2 49 50 CONECT 2 1 3 51 52 CONECT 3 2 4 53 54 CONECT 4 3 5 6 55 CONECT 5 4 56 CONECT 6 4 7 8 57 CONECT 7 6 58 59 CONECT 8 6 9 60 61 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 62 CONECT 12 11 13 47 63 CONECT 13 12 14 64 65 CONECT 14 13 15 66 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 25 67 CONECT 18 17 19 24 68 CONECT 19 18 20 69 70 CONECT 20 19 21 71 72 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 73 74 CONECT 24 22 18 75 CONECT 25 17 26 76 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 CONECT 29 28 30 77 CONECT 30 29 31 78 CONECT 31 30 32 33 CONECT 32 31 79 80 CONECT 33 31 CONECT 34 28 35 81 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 40 82 CONECT 38 37 39 83 84 CONECT 39 38 85 CONECT 40 37 41 86 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 46 87 CONECT 44 43 45 88 89 CONECT 45 44 90 CONECT 46 43 47 91 CONECT 47 46 48 12 CONECT 48 47 CONECT 49 1 CONECT 50 1 CONECT 51 2 CONECT 52 2 CONECT 53 3 CONECT 54 3 CONECT 55 4 CONECT 56 5 CONECT 57 6 CONECT 58 7 CONECT 59 7 CONECT 60 8 CONECT 61 8 CONECT 62 11 CONECT 63 12 CONECT 64 13 CONECT 65 13 CONECT 66 14 CONECT 67 17 CONECT 68 18 CONECT 69 19 CONECT 70 19 CONECT 71 20 CONECT 72 20 CONECT 73 23 CONECT 74 23 CONECT 75 24 CONECT 76 25 CONECT 77 29 CONECT 78 30 CONECT 79 32 CONECT 80 32 CONECT 81 34 CONECT 82 37 CONECT 83 38 CONECT 84 38 CONECT 85 39 CONECT 86 40 CONECT 87 43 CONECT 88 44 CONECT 89 44 CONECT 90 45 CONECT 91 46 MASTER 0 0 0 0 0 0 0 0 91 0 184 0 END SMILES for NP0021570 (Tuberactinomycin N)[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])N([H])C(=O)N([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C([H])([H])O[H] INCHI for NP0021570 (Tuberactinomycin N)InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7+/t10-,11-,12-,14+,15-,16+,18-/m0/s1 3D Structure for NP0021570 (Tuberactinomycin N) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C25H43N13O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 685.7000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 685.32558 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4R)-3,6-diamino-N-[(3S,6E,9R,12S,15S)-3-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]-4-hydroxyhexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4R)-3,6-diamino-N-[(3S,6E,9R,12S,15S)-3-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]-4-hydroxyhexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | NCC[C@@H](O)[C@@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)\C(NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O)=C/NC(N)=O)[C@@H]1CCN=C(N)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7+/t10-,11-,12-,14+,15-,16+,18-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HPWIIERXAFODPP-ITQGCMRGSA-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 | NPA021196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589204 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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