Showing NP-Card for Roseoferin G (NP0003276)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003276 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Roseoferin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-Hydroxy-2-({hydroxy[1-(2-methyldecanoyl)pyrrolidin-2-yl]methylidene}amino)-N-{1-[(1-{[1-({1-[(1-{[1-({1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]ethyl}-4-methyl-8-oxodecanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Roseoferin G is found in Mycogone rosea. Based on a literature review very few articles have been published on 6-hydroxy-2-({hydroxy[1-(2-methyldecanoyl)pyrrolidin-2-yl]methylidene}amino)-N-{1-[(1-{[1-({1-[(1-{[1-({1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]ethyl}-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003276 (Roseoferin G)
Mrv1652307012117083D
195195 0 0 0 0 999 V2000
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82191 1 0 0 0 0
82192 1 0 0 0 0
83193 1 0 0 0 0
83194 1 0 0 0 0
83195 1 0 0 0 0
M END
3D MOL for NP0003276 (Roseoferin G)
RDKit 3D
195195 0 0 0 0 0 0 0 0999 V2000
-15.3701 6.7868 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
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83195 1 0
M END
3D SDF for NP0003276 (Roseoferin G)
Mrv1652307012117083D
195195 0 0 0 0 999 V2000
-15.3701 6.7868 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0100 7.2077 0.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1793 -1.6130 -1.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1132 -0.4692 -1.0949 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4703 -0.8591 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6918 -2.0518 -1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5746 -0.0153 -1.2108 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9064 -0.5140 -1.5767 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9404 -0.0245 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7869 -0.1617 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1238 0.6144 -1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2047 1.0990 -0.3146 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8142 2.0016 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9845 2.0917 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2206 0.0963 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0101 -1.1077 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4383 0.4598 0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4575 -0.5223 1.0330 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9418 -1.2785 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0071 -1.5455 2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6264 0.2639 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3551 1.2532 2.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9279 -0.0772 1.1939 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1323 0.5930 1.5549 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7506 0.0365 2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9968 2.1146 1.5835 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6979 2.7363 0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5345 2.6351 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6849 3.6595 -0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3902 4.3984 -1.3255 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4868 5.2575 -1.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1142 -0.2697 -3.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1056 1.1458 -3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1352 -1.1334 -3.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7614 -2.6194 -3.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 0.4865 -2.1764 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5982 -0.2251 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 1.8020 -2.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5465 2.6223 -3.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 -3.6317 -1.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7024 -4.7579 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 -3.0444 -3.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4229 6.5039 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8005 5.9677 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0903 7.6255 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1148 8.2948 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7110 6.6485 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0396 7.7152 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2417 8.1046 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7785 6.4384 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4425 5.7545 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3203 4.2753 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2256 5.2170 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2982 4.5592 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2979 3.1810 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6751 4.2490 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7399 2.8969 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3602 2.9042 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9326 2.3014 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0540 0.3961 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5095 -0.1895 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2964 -0.1731 -2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3450 1.2635 -3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4828 -1.4286 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0732 -2.2773 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1565 -3.6693 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1166 -2.5112 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2757 -2.9355 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2111 -1.4922 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0070 -1.9584 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3304 -2.3070 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0925 0.4050 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4959 -0.5999 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9761 -2.2594 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4299 0.0228 4.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8928 -0.6158 5.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0502 -1.8476 6.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6157 -2.2156 4.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1075 -1.4298 5.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2316 -1.1545 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3901 -3.6059 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4546 -3.5231 4.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6754 -3.7377 6.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1171 -3.9493 5.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2704 -5.6560 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6730 -5.5549 2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3201 -7.7601 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0447 -7.7565 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1951 -7.7953 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -1.7089 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 -0.6371 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1473 -2.3208 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -3.5211 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 -2.8884 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 -1.7544 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -3.1299 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4895 -2.4794 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 0.0239 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 0.9682 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 -1.6455 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1900 0.7749 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1476 2.7954 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7619 2.4206 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3502 1.4026 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9335 2.3272 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1423 1.5897 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2985 2.9347 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6335 1.4623 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1106 -1.7231 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5302 -2.1552 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6264 -0.6814 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2220 -1.2427 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8899 -1.6668 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4736 -2.5430 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0601 -0.9614 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8315 0.4391 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8721 0.0446 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4549 0.6384 3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4439 -1.0375 2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3483 2.3837 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0428 2.4544 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5332 3.3267 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5721 2.9207 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4064 1.6226 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6482 3.1091 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8552 4.3968 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4964 5.0603 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2860 3.7267 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6456 5.2845 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 -0.6942 -3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1001 1.8730 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9754 1.3727 -4.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2108 1.4055 -4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1492 -1.0536 -3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1415 -0.9598 -4.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 -2.7939 -3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4113 -3.1616 -4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0249 -2.9592 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 0.6376 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 0.1961 -4.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 -1.2875 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 0.0134 -4.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 1.7020 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 2.3671 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 2.7393 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 2.0506 -4.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 3.6001 -3.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 -4.0684 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -4.8809 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 -5.7079 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -4.4668 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 -1.9390 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -3.2996 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 -3.4025 -3.7680 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
21 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 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 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
53 56 1 1 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 1 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
49 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
45 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
41 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
17 13 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 0 0 0 0
6 96 1 0 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 1 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 6 0 0 0
20112 1 0 0 0 0
21113 1 1 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 1 0 0 0
24117 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 6 0 0 0
27123 1 0 0 0 0
28124 1 0 0 0 0
28125 1 0 0 0 0
31126 1 0 0 0 0
31127 1 0 0 0 0
32128 1 0 0 0 0
32129 1 0 0 0 0
32130 1 0 0 0 0
35131 1 0 0 0 0
36132 1 6 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
37135 1 0 0 0 0
40136 1 0 0 0 0
41137 1 1 0 0 0
44138 1 0 0 0 0
45139 1 1 0 0 0
48140 1 0 0 0 0
49141 1 6 0 0 0
52142 1 0 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
58149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
64156 1 0 0 0 0
65157 1 6 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
69163 1 0 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
70166 1 0 0 0 0
70167 1 0 0 0 0
71168 1 0 0 0 0
71169 1 0 0 0 0
72170 1 0 0 0 0
73171 1 6 0 0 0
74172 1 0 0 0 0
74173 1 0 0 0 0
74174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
76177 1 0 0 0 0
76178 1 0 0 0 0
76179 1 0 0 0 0
77180 1 1 0 0 0
78181 1 0 0 0 0
78182 1 0 0 0 0
78183 1 0 0 0 0
79184 1 0 0 0 0
79185 1 0 0 0 0
80186 1 0 0 0 0
80187 1 0 0 0 0
80188 1 0 0 0 0
81189 1 1 0 0 0
82190 1 0 0 0 0
82191 1 0 0 0 0
82192 1 0 0 0 0
83193 1 0 0 0 0
83194 1 0 0 0 0
83195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003276
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(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(=O)[C@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H112N10O12/c1-18-22-23-24-25-26-28-41(10)57(81)71-30-27-29-47(71)53(77)64-46(34-38(7)33-45(74)35-44(73)21-4)52(76)63-43(12)51(75)65-48(37(5)6)54(78)66-49(39(8)19-2)55(79)67-50(40(9)20-3)56(80)68-61(15,16)59(83)69-60(13,14)58(82)62-42(11)36-70(17)31-32-72/h37-43,45-50,72,74H,18-36H2,1-17H3,(H,62,82)(H,63,76)(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,80)(H,69,83)/t38-,39-,40+,41-,42-,43-,45+,46+,47-,48+,49-,50+/m1/s1
> <INCHI_KEY>
XLIXDHZWFVRVQH-UHFFFAOYSA-N
> <FORMULA>
C61H112N10O12
> <MOLECULAR_WEIGHT>
1177.625
> <EXACT_MASS>
1176.846119086
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
136.87553698505627
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,6S)-6-hydroxy-N-[(1R)-1-{[(1S)-1-{[(1R,2R)-1-{[(1S,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <ALOGPS_LOGP>
4.31
> <JCHEM_LOGP>
4.758601107000001
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.01795641101719
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626591218813742
> <JCHEM_PKA_STRONGEST_BASIC>
8.453904150196061
> <JCHEM_POLAR_SURFACE_AREA>
313.87999999999994
> <JCHEM_REFRACTIVITY>
320.0204
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-hydroxy-N-[(1R)-1-{[(1S)-1-{[(1R,2R)-1-{[(1S,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003276 (Roseoferin G)
RDKit 3D
195195 0 0 0 0 0 0 0 0999 V2000
-15.3701 6.7868 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0100 7.2077 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9417 7.2308 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5289 6.0683 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0016 4.8296 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9041 3.9660 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0187 3.3610 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8725 2.4343 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3341 1.0765 -1.1506 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003276 (Roseoferin G)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 -15.370 6.787 0.493 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.010 7.208 0.945 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.942 7.231 -0.063 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.529 6.068 -0.822 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.002 4.830 -0.193 0.00 0.00 C+0 HETATM 6 C UNK 0 -12.904 3.966 0.591 0.00 0.00 C+0 HETATM 7 C UNK 0 -14.019 3.361 -0.148 0.00 0.00 C+0 HETATM 8 C UNK 0 -13.873 2.434 -1.250 0.00 0.00 C+0 HETATM 9 C UNK 0 -13.334 1.077 -1.151 0.00 0.00 C+0 HETATM 10 C UNK 0 -13.400 0.427 -2.582 0.00 0.00 C+0 HETATM 11 C UNK 0 -11.972 0.798 -0.715 0.00 0.00 C+0 HETATM 12 O UNK 0 -11.149 1.691 -0.525 0.00 0.00 O+0 HETATM 13 N UNK 0 -11.550 -0.559 -0.496 0.00 0.00 N+0 HETATM 14 C UNK 0 -12.452 -1.711 -0.776 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.234 -2.592 0.422 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.967 -2.097 1.081 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.378 -1.176 -0.026 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.244 -0.438 0.486 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.122 0.794 0.489 0.00 0.00 O+0 HETATM 20 N UNK 0 -8.171 -1.271 1.036 0.00 0.00 N+0 HETATM 21 C UNK 0 -6.965 -0.737 1.572 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.424 -1.225 2.856 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.274 -1.066 4.067 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.435 -1.553 5.249 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.609 -1.697 4.055 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.740 -3.163 3.901 0.00 0.00 C+0 HETATM 27 O UNK 0 -10.156 -3.405 3.918 0.00 0.00 O+0 HETATM 28 C UNK 0 -8.221 -4.001 5.032 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.457 -5.449 4.690 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.008 -6.277 5.467 0.00 0.00 O+0 HETATM 31 C UNK 0 -9.185 -5.908 3.494 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.165 -7.445 3.458 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.962 -0.866 0.444 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.376 -0.479 -0.675 0.00 0.00 O+0 HETATM 35 N UNK 0 -4.672 -1.392 0.663 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.720 -1.500 -0.430 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.258 -2.671 -1.360 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.419 -2.012 -0.004 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.239 -2.364 1.185 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.391 -2.099 -0.977 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.089 -2.621 -0.729 0.00 0.00 C+0 HETATM 42 C UNK 0 0.904 -1.499 -0.654 0.00 0.00 C+0 HETATM 43 O UNK 0 0.549 -0.459 -0.067 0.00 0.00 O+0 HETATM 44 N UNK 0 2.179 -1.613 -1.218 0.00 0.00 N+0 HETATM 45 C UNK 0 3.113 -0.469 -1.095 0.00 0.00 C+0 HETATM 46 C UNK 0 4.470 -0.859 -1.372 0.00 0.00 C+0 HETATM 47 O UNK 0 4.692 -2.052 -1.799 0.00 0.00 O+0 HETATM 48 N UNK 0 5.575 -0.015 -1.211 0.00 0.00 N+0 HETATM 49 C UNK 0 6.906 -0.514 -1.577 0.00 0.00 C+0 HETATM 50 C UNK 0 7.940 -0.025 -0.673 0.00 0.00 C+0 HETATM 51 O UNK 0 7.787 -0.162 0.570 0.00 0.00 O+0 HETATM 52 N UNK 0 9.124 0.614 -1.095 0.00 0.00 N+0 HETATM 53 C UNK 0 10.205 1.099 -0.315 0.00 0.00 C+0 HETATM 54 C UNK 0 9.814 2.002 0.841 0.00 0.00 C+0 HETATM 55 C UNK 0 10.985 2.092 -1.253 0.00 0.00 C+0 HETATM 56 C UNK 0 11.221 0.096 0.063 0.00 0.00 C+0 HETATM 57 O UNK 0 11.010 -1.108 -0.196 0.00 0.00 O+0 HETATM 58 N UNK 0 12.438 0.460 0.700 0.00 0.00 N+0 HETATM 59 C UNK 0 13.457 -0.522 1.033 0.00 0.00 C+0 HETATM 60 C UNK 0 13.942 -1.278 -0.198 0.00 0.00 C+0 HETATM 61 C UNK 0 13.007 -1.546 2.021 0.00 0.00 C+0 HETATM 62 C UNK 0 14.626 0.264 1.522 0.00 0.00 C+0 HETATM 63 O UNK 0 14.355 1.253 2.240 0.00 0.00 O+0 HETATM 64 N UNK 0 15.928 -0.077 1.194 0.00 0.00 N+0 HETATM 65 C UNK 0 17.132 0.593 1.555 0.00 0.00 C+0 HETATM 66 C UNK 0 17.751 0.037 2.771 0.00 0.00 C+0 HETATM 67 C UNK 0 16.997 2.115 1.583 0.00 0.00 C+0 HETATM 68 N UNK 0 16.698 2.736 0.373 0.00 0.00 N+0 HETATM 69 C UNK 0 15.534 2.635 -0.340 0.00 0.00 C+0 HETATM 70 C UNK 0 17.685 3.660 -0.052 0.00 0.00 C+0 HETATM 71 C UNK 0 17.390 4.398 -1.325 0.00 0.00 C+0 HETATM 72 O UNK 0 18.487 5.258 -1.575 0.00 0.00 O+0 HETATM 73 C UNK 0 7.114 -0.270 -3.042 0.00 0.00 C+0 HETATM 74 C UNK 0 7.106 1.146 -3.480 0.00 0.00 C+0 HETATM 75 C UNK 0 8.135 -1.133 -3.704 0.00 0.00 C+0 HETATM 76 C UNK 0 7.761 -2.619 -3.575 0.00 0.00 C+0 HETATM 77 C UNK 0 2.547 0.487 -2.176 0.00 0.00 C+0 HETATM 78 C UNK 0 2.598 -0.225 -3.512 0.00 0.00 C+0 HETATM 79 C UNK 0 3.244 1.802 -2.227 0.00 0.00 C+0 HETATM 80 C UNK 0 2.547 2.622 -3.327 0.00 0.00 C+0 HETATM 81 C UNK 0 0.327 -3.632 -1.783 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.702 -4.758 -1.744 0.00 0.00 C+0 HETATM 83 C UNK 0 0.321 -3.044 -3.155 0.00 0.00 C+0 HETATM 84 H UNK 0 -15.423 6.504 -0.595 0.00 0.00 H+0 HETATM 85 H UNK 0 -15.800 5.968 1.138 0.00 0.00 H+0 HETATM 86 H UNK 0 -16.090 7.625 0.586 0.00 0.00 H+0 HETATM 87 H UNK 0 -14.115 8.295 1.365 0.00 0.00 H+0 HETATM 88 H UNK 0 -13.711 6.649 1.844 0.00 0.00 H+0 HETATM 89 H UNK 0 -12.040 7.715 0.446 0.00 0.00 H+0 HETATM 90 H UNK 0 -13.242 8.105 -0.781 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.778 6.438 -1.621 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.443 5.755 -1.459 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.320 4.275 -0.897 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.226 5.217 0.574 0.00 0.00 H+0 HETATM 95 H UNK 0 -13.298 4.559 1.480 0.00 0.00 H+0 HETATM 96 H UNK 0 -12.298 3.181 1.140 0.00 0.00 H+0 HETATM 97 H UNK 0 -14.675 4.249 -0.484 0.00 0.00 H+0 HETATM 98 H UNK 0 -14.740 2.897 0.623 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.360 2.904 -2.162 0.00 0.00 H+0 HETATM 100 H UNK 0 -14.933 2.301 -1.708 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.054 0.396 -0.560 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.509 -0.190 -2.729 0.00 0.00 H+0 HETATM 103 H UNK 0 -14.296 -0.173 -2.701 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.345 1.264 -3.333 0.00 0.00 H+0 HETATM 105 H UNK 0 -13.483 -1.429 -0.917 0.00 0.00 H+0 HETATM 106 H UNK 0 -12.073 -2.277 -1.664 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.156 -3.669 0.150 0.00 0.00 H+0 HETATM 108 H UNK 0 -13.117 -2.511 1.081 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.276 -2.936 1.260 0.00 0.00 H+0 HETATM 110 H UNK 0 -11.211 -1.492 1.971 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.007 -1.958 -0.789 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.330 -2.307 1.014 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.093 0.405 1.637 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.496 -0.600 3.065 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.976 -2.259 2.776 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.430 0.023 4.213 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.893 -0.616 5.621 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.050 -1.848 6.107 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.616 -2.216 4.963 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.107 -1.430 5.029 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.232 -1.155 3.291 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.390 -3.606 2.976 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.455 -3.523 4.859 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.675 -3.738 6.011 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.117 -3.949 5.153 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.270 -5.656 3.536 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.673 -5.555 2.587 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.320 -7.760 4.523 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.045 -7.757 2.853 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.195 -7.795 3.045 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.394 -1.709 1.607 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.719 -0.637 -1.102 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.147 -2.321 -1.888 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.399 -3.521 -0.681 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.396 -2.888 -2.014 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.568 -1.754 -1.976 0.00 0.00 H+0 HETATM 137 H UNK 0 0.010 -3.130 0.260 0.00 0.00 H+0 HETATM 138 H UNK 0 2.490 -2.479 -1.722 0.00 0.00 H+0 HETATM 139 H UNK 0 2.963 0.024 -0.154 0.00 0.00 H+0 HETATM 140 H UNK 0 5.488 0.968 -0.811 0.00 0.00 H+0 HETATM 141 H UNK 0 6.817 -1.646 -1.496 0.00 0.00 H+0 HETATM 142 H UNK 0 9.190 0.775 -2.143 0.00 0.00 H+0 HETATM 143 H UNK 0 9.148 2.795 0.465 0.00 0.00 H+0 HETATM 144 H UNK 0 10.762 2.421 1.245 0.00 0.00 H+0 HETATM 145 H UNK 0 9.350 1.403 1.647 0.00 0.00 H+0 HETATM 146 H UNK 0 11.934 2.327 -0.749 0.00 0.00 H+0 HETATM 147 H UNK 0 11.142 1.590 -2.225 0.00 0.00 H+0 HETATM 148 H UNK 0 10.299 2.935 -1.403 0.00 0.00 H+0 HETATM 149 H UNK 0 12.633 1.462 0.954 0.00 0.00 H+0 HETATM 150 H UNK 0 13.111 -1.723 -0.775 0.00 0.00 H+0 HETATM 151 H UNK 0 14.530 -2.155 0.205 0.00 0.00 H+0 HETATM 152 H UNK 0 14.626 -0.681 -0.798 0.00 0.00 H+0 HETATM 153 H UNK 0 13.222 -1.243 3.072 0.00 0.00 H+0 HETATM 154 H UNK 0 11.890 -1.667 1.920 0.00 0.00 H+0 HETATM 155 H UNK 0 13.474 -2.543 1.818 0.00 0.00 H+0 HETATM 156 H UNK 0 16.060 -0.961 0.591 0.00 0.00 H+0 HETATM 157 H UNK 0 17.831 0.439 0.647 0.00 0.00 H+0 HETATM 158 H UNK 0 18.872 0.045 2.695 0.00 0.00 H+0 HETATM 159 H UNK 0 17.455 0.638 3.642 0.00 0.00 H+0 HETATM 160 H UNK 0 17.444 -1.038 2.875 0.00 0.00 H+0 HETATM 161 H UNK 0 16.348 2.384 2.450 0.00 0.00 H+0 HETATM 162 H UNK 0 18.043 2.454 1.915 0.00 0.00 H+0 HETATM 163 H UNK 0 15.533 3.327 -1.248 0.00 0.00 H+0 HETATM 164 H UNK 0 14.572 2.921 0.167 0.00 0.00 H+0 HETATM 165 H UNK 0 15.406 1.623 -0.849 0.00 0.00 H+0 HETATM 166 H UNK 0 18.648 3.109 -0.146 0.00 0.00 H+0 HETATM 167 H UNK 0 17.855 4.397 0.784 0.00 0.00 H+0 HETATM 168 H UNK 0 16.496 5.060 -1.212 0.00 0.00 H+0 HETATM 169 H UNK 0 17.286 3.727 -2.187 0.00 0.00 H+0 HETATM 170 H UNK 0 18.646 5.285 -2.543 0.00 0.00 H+0 HETATM 171 H UNK 0 6.110 -0.694 -3.488 0.00 0.00 H+0 HETATM 172 H UNK 0 7.100 1.873 -2.627 0.00 0.00 H+0 HETATM 173 H UNK 0 7.975 1.373 -4.168 0.00 0.00 H+0 HETATM 174 H UNK 0 6.211 1.406 -4.080 0.00 0.00 H+0 HETATM 175 H UNK 0 9.149 -1.054 -3.355 0.00 0.00 H+0 HETATM 176 H UNK 0 8.142 -0.960 -4.818 0.00 0.00 H+0 HETATM 177 H UNK 0 6.723 -2.794 -3.853 0.00 0.00 H+0 HETATM 178 H UNK 0 8.411 -3.162 -4.272 0.00 0.00 H+0 HETATM 179 H UNK 0 8.025 -2.959 -2.537 0.00 0.00 H+0 HETATM 180 H UNK 0 1.489 0.638 -1.914 0.00 0.00 H+0 HETATM 181 H UNK 0 3.424 0.196 -4.113 0.00 0.00 H+0 HETATM 182 H UNK 0 2.757 -1.288 -3.333 0.00 0.00 H+0 HETATM 183 H UNK 0 1.662 0.013 -4.068 0.00 0.00 H+0 HETATM 184 H UNK 0 4.290 1.702 -2.613 0.00 0.00 H+0 HETATM 185 H UNK 0 3.191 2.367 -1.306 0.00 0.00 H+0 HETATM 186 H UNK 0 1.488 2.739 -3.021 0.00 0.00 H+0 HETATM 187 H UNK 0 2.606 2.051 -4.259 0.00 0.00 H+0 HETATM 188 H UNK 0 3.020 3.600 -3.366 0.00 0.00 H+0 HETATM 189 H UNK 0 1.272 -4.068 -1.454 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.151 -4.881 -0.750 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.278 -5.708 -2.082 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.532 -4.467 -2.431 0.00 0.00 H+0 HETATM 193 H UNK 0 0.310 -1.939 -3.047 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.639 -3.300 -3.645 0.00 0.00 H+0 HETATM 195 H UNK 0 1.166 -3.402 -3.768 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 89 90 CONECT 4 3 5 91 92 CONECT 5 4 6 93 94 CONECT 6 5 7 95 96 CONECT 7 6 8 97 98 CONECT 8 7 9 99 100 CONECT 9 8 10 11 101 CONECT 10 9 102 103 104 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 17 CONECT 14 13 15 105 106 CONECT 15 14 16 107 108 CONECT 16 15 17 109 110 CONECT 17 16 18 13 111 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 112 CONECT 21 20 22 33 113 CONECT 22 21 23 114 115 CONECT 23 22 24 25 116 CONECT 24 23 117 118 119 CONECT 25 23 26 120 121 CONECT 26 25 27 28 122 CONECT 27 26 123 CONECT 28 26 29 124 125 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 126 127 CONECT 32 31 128 129 130 CONECT 33 21 34 35 CONECT 34 33 CONECT 35 33 36 131 CONECT 36 35 37 38 132 CONECT 37 36 133 134 135 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 136 CONECT 41 40 42 81 137 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 138 CONECT 45 44 46 77 139 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 140 CONECT 49 48 50 73 141 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 142 CONECT 53 52 54 55 56 CONECT 54 53 143 144 145 CONECT 55 53 146 147 148 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 149 CONECT 59 58 60 61 62 CONECT 60 59 150 151 152 CONECT 61 59 153 154 155 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 156 CONECT 65 64 66 67 157 CONECT 66 65 158 159 160 CONECT 67 65 68 161 162 CONECT 68 67 69 70 CONECT 69 68 163 164 165 CONECT 70 68 71 166 167 CONECT 71 70 72 168 169 CONECT 72 71 170 CONECT 73 49 74 75 171 CONECT 74 73 172 173 174 CONECT 75 73 76 175 176 CONECT 76 75 177 178 179 CONECT 77 45 78 79 180 CONECT 78 77 181 182 183 CONECT 79 77 80 184 185 CONECT 80 79 186 187 188 CONECT 81 41 82 83 189 CONECT 82 81 190 191 192 CONECT 83 81 193 194 195 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 6 CONECT 96 6 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 8 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 10 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 15 CONECT 109 16 CONECT 110 16 CONECT 111 17 CONECT 112 20 CONECT 113 21 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 24 CONECT 118 24 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 26 CONECT 123 27 CONECT 124 28 CONECT 125 28 CONECT 126 31 CONECT 127 31 CONECT 128 32 CONECT 129 32 CONECT 130 32 CONECT 131 35 CONECT 132 36 CONECT 133 37 CONECT 134 37 CONECT 135 37 CONECT 136 40 CONECT 137 41 CONECT 138 44 CONECT 139 45 CONECT 140 48 CONECT 141 49 CONECT 142 52 CONECT 143 54 CONECT 144 54 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 55 CONECT 149 58 CONECT 150 60 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 64 CONECT 157 65 CONECT 158 66 CONECT 159 66 CONECT 160 66 CONECT 161 67 CONECT 162 67 CONECT 163 69 CONECT 164 69 CONECT 165 69 CONECT 166 70 CONECT 167 70 CONECT 168 71 CONECT 169 71 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 74 CONECT 174 74 CONECT 175 75 CONECT 176 75 CONECT 177 76 CONECT 178 76 CONECT 179 76 CONECT 180 77 CONECT 181 78 CONECT 182 78 CONECT 183 78 CONECT 184 79 CONECT 185 79 CONECT 186 80 CONECT 187 80 CONECT 188 80 CONECT 189 81 CONECT 190 82 CONECT 191 82 CONECT 192 82 CONECT 193 83 CONECT 194 83 CONECT 195 83 MASTER 0 0 0 0 0 0 0 0 195 0 390 0 END SMILES for NP0003276 (Roseoferin G)[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(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(=O)[C@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003276 (Roseoferin G)InChI=1S/C61H112N10O12/c1-18-22-23-24-25-26-28-41(10)57(81)71-30-27-29-47(71)53(77)64-46(34-38(7)33-45(74)35-44(73)21-4)52(76)63-43(12)51(75)65-48(37(5)6)54(78)66-49(39(8)19-2)55(79)67-50(40(9)20-3)56(80)68-61(15,16)59(83)69-60(13,14)58(82)62-42(11)36-70(17)31-32-72/h37-43,45-50,72,74H,18-36H2,1-17H3,(H,62,82)(H,63,76)(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,80)(H,69,83)/t38-,39-,40+,41-,42-,43-,45+,46+,47-,48+,49-,50+/m1/s1 3D Structure for NP0003276 (Roseoferin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,6S)-6-hydroxy-N-[(1R)-1-{[(1S)-1-{[(1R,2R)-1-{[(1S,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,6S)-6-hydroxy-N-[(1R)-1-{[(1S)-1-{[(1R,2R)-1-{[(1S,2S)-1-({1-[(1-{[(2R)-1-[(2-hydroxyethyl)(methyl)amino]propan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-4-methyl-2-{[(2R)-1-[(2R)-2-methyldecanoyl]pyrrolidin-2-yl]formamido}-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCC(C)C(=O)N1CCCC1C(=O)NC(CC(C)CC(O)CC(=O)CC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H112N10O12/c1-18-22-23-24-25-26-28-41(10)57(81)71-30-27-29-47(71)53(77)64-46(34-38(7)33-45(74)35-44(73)21-4)52(76)63-43(12)51(75)65-48(37(5)6)54(78)66-49(39(8)19-2)55(79)67-50(40(9)20-3)56(80)68-61(15,16)59(83)69-60(13,14)58(82)62-42(11)36-70(17)31-32-72/h37-43,45-50,72,74H,18-36H2,1-17H3,(H,62,82)(H,63,76)(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,80)(H,69,83) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XLIXDHZWFVRVQH-UHFFFAOYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444750 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85287370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
