Showing NP-Card for Polyoxypeptin B (NP0003915)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:27:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polyoxypeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Polyoxypeptin B is found in Streptomyces sp. Based on a literature review very few articles have been published on (2R)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24R)-6,9,23-trihydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0³,⁷.0¹⁶,²¹]Triacontan-14-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003915 (Polyoxypeptin B)
Mrv1652307012117493D
143147 0 0 0 0 999 V2000
10.9680 -2.0515 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6974 -2.1729 0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0740 -0.8890 0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8201 -0.9968 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9727 -0.4285 -0.2420 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8113 -1.3047 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0072 -1.6657 0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9851 -0.5674 1.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0487 -0.3811 -0.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9483 0.9717 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -0.9424 0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6967 -2.4084 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.8353 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -0.1246 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 0.1499 2.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 0.3566 0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 1.1566 1.7400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0303 0.4104 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 0.9290 3.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -0.8051 2.3890 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -1.8222 3.3203 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9983 -2.4203 3.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1222 -1.5504 2.8315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8774 -0.8159 1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4424 -1.0210 1.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1241 -2.3047 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -2.8906 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -2.9893 -0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 -3.5255 -1.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -3.2089 -0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3851 -4.7056 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 -2.4228 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -1.9014 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.2044 -1.9781 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 -2.2043 -3.3953 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.6003 -3.1236 -3.5266 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9018 -2.5087 -3.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4770 -1.4045 -2.0574 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3517 -2.0022 -1.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2547 -1.3793 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 -2.2398 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2446 -0.0541 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 0.4354 1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5475 1.4323 1.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6032 2.2794 0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5015 3.2647 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7262 2.7743 1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1084 1.1687 -0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8993 1.3607 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 0.9891 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 1.7953 -0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 0.8655 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 3.0124 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7282 4.2369 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0401 5.5040 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 4.3795 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 2.9617 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 3.6182 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 2.3333 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 2.3503 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7853 3.6323 1.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1464 4.8576 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 3.6994 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -0.9748 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 -0.5718 -1.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3234 -1.0336 -2.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4491 -0.3362 -3.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9192 -2.5963 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1780 -0.9947 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2124 -2.5062 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0131 -3.0087 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6101 -2.3400 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 -0.1296 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7990 -0.7119 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 -0.3023 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7016 -2.0660 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4337 -0.0618 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 0.5565 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 -2.2671 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -2.6411 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5857 -1.8384 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 -0.8603 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5629 0.3500 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 1.1901 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.7664 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -2.6010 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -2.9329 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 0.1267 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 0.1159 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 1.5685 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -2.4721 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -3.3629 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 -2.7458 4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 -0.8581 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 -2.2476 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -0.9109 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 0.2908 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -0.2416 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -4.5019 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 -3.1719 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -5.0525 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 -5.2958 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -4.7996 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 -1.2682 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 -4.0042 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7323 -3.5202 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5143 -3.2819 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4969 -2.0670 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3352 -1.1560 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -0.5509 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -3.0738 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 -0.3286 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5247 0.9827 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8769 2.0182 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 0.9741 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1872 4.2931 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5797 3.1505 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3988 3.2697 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0948 2.9516 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0337 1.0600 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 0.8103 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 3.1684 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 4.2650 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 5.5151 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 6.4057 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 5.6488 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 5.4389 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6487 3.6672 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 4.1777 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 2.3061 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 3.7038 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 5.3861 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 4.5124 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 5.5743 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.1994 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 3.4040 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 4.7930 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 0.5090 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 -0.8738 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 -2.1233 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -0.5042 -4.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 0.7448 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -0.8267 -3.8898 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
3 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 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 6 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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
24 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 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 1 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
9 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 6 1 0 0 0 0
60 17 1 0 0 0 0
25 20 1 0 0 0 0
39 34 1 0 0 0 0
48 42 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 0 0 0 0
2 72 1 0 0 0 0
3 73 1 1 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
5 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 6 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
10 84 1 0 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
16 89 1 0 0 0 0
17 90 1 1 0 0 0
21 91 1 0 0 0 0
22 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 0 0 0 0
24 97 1 0 0 0 0
25 98 1 6 0 0 0
29 99 1 0 0 0 0
30100 1 1 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
31103 1 0 0 0 0
35104 1 0 0 0 0
36105 1 0 0 0 0
36106 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 1 0 0 0
43112 1 0 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
44115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 6 0 0 0
52121 1 0 0 0 0
53122 1 6 0 0 0
54123 1 1 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
55126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
60130 1 6 0 0 0
61131 1 1 0 0 0
62132 1 0 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
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65138 1 6 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
M END
3D MOL for NP0003915 (Polyoxypeptin B)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
10.9680 -2.0515 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6974 -2.1729 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0740 -0.8890 0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8201 -0.9968 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9727 -0.4285 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8113 -1.3047 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0072 -1.6657 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9851 -0.5674 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0487 -0.3811 -0.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9483 0.9717 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -0.9424 0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6967 -2.4084 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.8353 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -0.1246 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 0.1499 2.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 0.3566 0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 1.1566 1.7400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0303 0.4104 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 0.9290 3.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -0.8051 2.3890 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -1.8222 3.3203 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9983 -2.4203 3.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 -1.5504 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 -0.8159 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -1.0210 1.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1241 -2.3047 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -2.8906 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -2.9893 -0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 -3.5255 -1.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -3.2089 -0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3851 -4.7056 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 -2.4228 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -1.9014 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.2044 -1.9781 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 -2.2043 -3.3953 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 -3.1236 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9018 -2.5087 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 -1.4045 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3517 -2.0022 -1.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2547 -1.3793 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 -2.2398 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2446 -0.0541 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 0.4354 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5475 1.4323 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6032 2.2794 0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5015 3.2647 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7262 2.7743 1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1084 1.1687 -0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8993 1.3607 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 0.9891 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 1.7953 -0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 0.8655 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 3.0124 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7282 4.2369 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0401 5.5040 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 4.3795 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 2.9617 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 3.6182 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 2.3333 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 2.3503 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7853 3.6323 1.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1464 4.8576 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 3.6994 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -0.9748 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 -0.5718 -1.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3234 -1.0336 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4491 -0.3362 -3.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9192 -2.5963 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1780 -0.9947 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2124 -2.5062 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0131 -3.0087 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6101 -2.3400 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 -0.1296 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7990 -0.7119 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 -0.3023 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7016 -2.0660 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4337 -0.0618 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 0.5565 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 -2.2671 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -2.6411 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5857 -1.8384 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 -0.8603 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5629 0.3500 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 1.1901 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.7664 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -2.6010 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -2.9329 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 0.1267 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 0.1159 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 1.5685 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -2.4721 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -3.3629 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 -2.7458 4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 -0.8581 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 -2.2476 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -0.9109 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 0.2908 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -0.2416 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -4.5019 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 -3.1719 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -5.0525 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 -5.2958 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -4.7996 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 -1.2682 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 -4.0042 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7323 -3.5202 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5143 -3.2819 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4969 -2.0670 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3352 -1.1560 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -0.5509 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -3.0738 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 -0.3286 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5247 0.9827 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8769 2.0182 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 0.9741 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1872 4.2931 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5797 3.1505 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3988 3.2697 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0948 2.9516 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0337 1.0600 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 0.8103 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 3.1684 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 4.2650 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 5.5151 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 6.4057 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 5.6488 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 5.4389 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6487 3.6672 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 4.1777 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 2.3061 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 3.7038 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 5.3861 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 4.5124 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 5.5743 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.1994 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 3.4040 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 4.7930 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 0.5090 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 -0.8738 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 -2.1233 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -0.5042 -4.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 0.7448 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -0.8267 -3.8898 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 1 0
8 9 1 0
9 10 1 6
9 11 1 0
11 12 1 0
11 13 1 6
11 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 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
30 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 1
45 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
9 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 6 1 0
60 17 1 0
25 20 1 0
39 34 1 0
48 42 1 0
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 0
2 72 1 0
3 73 1 1
4 74 1 0
4 75 1 0
4 76 1 0
5 77 1 0
5 78 1 0
6 79 1 6
7 80 1 0
7 81 1 0
8 82 1 0
8 83 1 0
10 84 1 0
12 85 1 0
12 86 1 0
12 87 1 0
13 88 1 0
16 89 1 0
17 90 1 1
21 91 1 0
22 92 1 0
22 93 1 0
23 94 1 0
23 95 1 0
24 96 1 0
24 97 1 0
25 98 1 6
29 99 1 0
30100 1 1
31101 1 0
31102 1 0
31103 1 0
35104 1 0
36105 1 0
36106 1 0
37107 1 0
37108 1 0
38109 1 0
38110 1 0
39111 1 1
43112 1 0
43113 1 0
44114 1 0
44115 1 0
46116 1 0
46117 1 0
46118 1 0
47119 1 0
48120 1 6
52121 1 0
53122 1 6
54123 1 1
55124 1 0
55125 1 0
55126 1 0
56127 1 0
56128 1 0
56129 1 0
60130 1 6
61131 1 1
62132 1 0
62133 1 0
62134 1 0
63135 1 0
63136 1 0
63137 1 0
65138 1 6
66139 1 0
66140 1 0
67141 1 0
67142 1 0
67143 1 0
M END
3D SDF for NP0003915 (Polyoxypeptin B)
Mrv1652307012117493D
143147 0 0 0 0 999 V2000
10.9680 -2.0515 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6974 -2.1729 0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0740 -0.8890 0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8201 -0.9968 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9727 -0.4285 -0.2420 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8113 -1.3047 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0072 -1.6657 0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9851 -0.5674 1.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0487 -0.3811 -0.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9483 0.9717 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -0.9424 0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6967 -2.4084 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.8353 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -0.1246 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 0.1499 2.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 0.3566 0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 1.1566 1.7400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0303 0.4104 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 0.9290 3.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -0.8051 2.3890 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -1.8222 3.3203 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9983 -2.4203 3.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1222 -1.5504 2.8315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8774 -0.8159 1.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4424 -1.0210 1.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1241 -2.3047 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -2.8906 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -2.9893 -0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 -3.5255 -1.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -3.2089 -0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3851 -4.7056 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 -2.4228 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -1.9014 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.2044 -1.9781 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 -2.2043 -3.3953 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.6003 -3.1236 -3.5266 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9018 -2.5087 -3.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4770 -1.4045 -2.0574 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3517 -2.0022 -1.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2547 -1.3793 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 -2.2398 1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2446 -0.0541 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 0.4354 1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5475 1.4323 1.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6032 2.2794 0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5015 3.2647 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7262 2.7743 1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1084 1.1687 -0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8993 1.3607 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 0.9891 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 1.7953 -0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 0.8655 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 3.0124 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7282 4.2369 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0401 5.5040 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 4.3795 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 2.9617 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 3.6182 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 2.3333 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 2.3503 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7853 3.6323 1.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1464 4.8576 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 3.6994 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -0.9748 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 -0.5718 -1.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3234 -1.0336 -2.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4491 -0.3362 -3.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9192 -2.5963 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1780 -0.9947 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2124 -2.5062 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0131 -3.0087 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6101 -2.3400 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 -0.1296 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7990 -0.7119 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 -0.3023 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7016 -2.0660 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4337 -0.0618 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 0.5565 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 -2.2671 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -2.6411 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5857 -1.8384 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 -0.8603 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5629 0.3500 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 1.1901 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.7664 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -2.6010 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -2.9329 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 0.1267 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 0.1159 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 1.5685 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -2.4721 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -3.3629 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 -2.7458 4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 -0.8581 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 -2.2476 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -0.9109 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 0.2908 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -0.2416 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -4.5019 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 -3.1719 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -5.0525 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 -5.2958 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -4.7996 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 -1.2682 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 -4.0042 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7323 -3.5202 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5143 -3.2819 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4969 -2.0670 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3352 -1.1560 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -0.5509 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -3.0738 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 -0.3286 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5247 0.9827 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8769 2.0182 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 0.9741 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1872 4.2931 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5797 3.1505 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3988 3.2697 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0948 2.9516 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0337 1.0600 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 0.8103 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 3.1684 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 4.2650 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 5.5151 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 6.4057 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 5.6488 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 5.4389 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6487 3.6672 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 4.1777 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4477 2.3061 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 3.7038 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 5.3861 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 4.5124 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 5.5743 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.1994 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 3.4040 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 4.7930 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 0.5090 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 -0.8738 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 -2.1233 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -0.5042 -4.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 0.7448 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -0.8267 -3.8898 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
3 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 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 6 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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
24 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 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 1 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
9 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 6 1 0 0 0 0
60 17 1 0 0 0 0
25 20 1 0 0 0 0
39 34 1 0 0 0 0
48 42 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 0 0 0 0
2 72 1 0 0 0 0
3 73 1 1 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
5 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 6 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
10 84 1 0 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
16 89 1 0 0 0 0
17 90 1 1 0 0 0
21 91 1 0 0 0 0
22 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 0 0 0 0
24 97 1 0 0 0 0
25 98 1 6 0 0 0
29 99 1 0 0 0 0
30100 1 1 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
31103 1 0 0 0 0
35104 1 0 0 0 0
36105 1 0 0 0 0
36106 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
38109 1 0 0 0 0
38110 1 0 0 0 0
39111 1 1 0 0 0
43112 1 0 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
44115 1 0 0 0 0
46116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 0 0 0 0
48120 1 6 0 0 0
52121 1 0 0 0 0
53122 1 6 0 0 0
54123 1 1 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
55126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
60130 1 6 0 0 0
61131 1 1 0 0 0
62132 1 0 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
65138 1 6 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003915
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N(O[H])C(=O)[C@@]2([H])N(C(=O)[C@]3([H])N(N([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H76N8O14/c1-11-26(7)23-28-17-18-45(63,67-31(28)12-2)44(10,62)42(60)48-32-34(25(5)6)66-41(59)33(24(3)4)53(65)40(58)35-43(9,61)19-22-49(35)37(55)29-15-13-20-46-50(29)36(54)27(8)52(64)38(56)30-16-14-21-47-51(30)39(32)57/h24-35,46-47,61-65H,11-23H2,1-10H3,(H,48,60)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,43+,44+,45+/m0/s1
> <INCHI_KEY>
SJECZDQCXSPZOK-SAYJIOBQSA-N
> <FORMULA>
C45H76N8O14
> <MOLECULAR_WEIGHT>
953.145
> <EXACT_MASS>
952.548099159
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
99.6267972656409
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24R)-6,9,23-trihydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0^{3,7}.0^{16,21}]triacontan-14-yl]propanamide
> <ALOGPS_LOGP>
1.68
> <JCHEM_LOGP>
0.9152695253333323
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.927875647491341
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3222166974763345
> <JCHEM_PKA_STRONGEST_BASIC>
4.157171366903373
> <JCHEM_POLAR_SURFACE_AREA>
291.39000000000004
> <JCHEM_REFRACTIVITY>
259.63220000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24R)-6,9,23-trihydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0^{3,7}.0^{16,21}]triacontan-14-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003915 (Polyoxypeptin B)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
10.9680 -2.0515 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6974 -2.1729 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0740 -0.8890 0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8201 -0.9968 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9727 -0.4285 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8113 -1.3047 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0072 -1.6657 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9851 -0.5674 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0487 -0.3811 -0.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9483 0.9717 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -0.9424 0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6967 -2.4084 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.8353 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -0.1246 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 0.1499 2.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 0.3566 0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 1.1566 1.7400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0303 0.4104 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 0.9290 3.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -0.8051 2.3890 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9983 -2.4203 3.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9415 -1.9014 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.2044 -1.9781 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 -2.2043 -3.3953 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 -3.1236 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2446 -0.0541 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 0.4354 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5475 1.4323 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6032 2.2794 0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5015 3.2647 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1084 1.1687 -0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1493 2.3503 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7853 3.6323 1.6238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1464 4.8576 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 3.6994 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -0.9748 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 -0.5718 -1.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3234 -1.0336 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4491 -0.3362 -3.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9192 -2.5963 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1780 -0.9947 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2124 -2.5062 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0131 -3.0087 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6101 -2.3400 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9310 -0.1296 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7990 -0.7119 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 -0.3023 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7016 -2.0660 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4337 -0.0618 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5757 0.5565 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0824 -2.2671 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -2.6411 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5857 -1.8384 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4389 -0.8603 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5629 0.3500 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 1.1901 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -2.7664 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -2.6010 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -2.9329 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 0.1267 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 0.1159 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 1.5685 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -2.4721 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -3.3629 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 -2.7458 4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 -0.8581 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 -2.2476 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9240 0.2908 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -0.2416 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -4.5019 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 -3.1719 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -5.0525 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1728 -4.7996 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3537 -4.0042 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7323 -3.5202 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4969 -2.0670 -3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3352 -1.1560 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -0.5509 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -3.0738 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 -0.3286 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5247 0.9827 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4477 2.3061 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 3.7038 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 5.3861 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 4.5124 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 5.5743 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 3.1994 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 3.4040 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 4.7930 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 0.5090 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 -0.8738 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0607 -2.1233 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -0.5042 -4.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 0.7448 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -0.8267 -3.8898 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 1 0
8 9 1 0
9 10 1 6
9 11 1 0
11 12 1 0
11 13 1 6
11 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 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
30 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 1
45 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
9 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
65 6 1 0
60 17 1 0
25 20 1 0
39 34 1 0
48 42 1 0
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 0
2 72 1 0
3 73 1 1
4 74 1 0
4 75 1 0
4 76 1 0
5 77 1 0
5 78 1 0
6 79 1 6
7 80 1 0
7 81 1 0
8 82 1 0
8 83 1 0
10 84 1 0
12 85 1 0
12 86 1 0
12 87 1 0
13 88 1 0
16 89 1 0
17 90 1 1
21 91 1 0
22 92 1 0
22 93 1 0
23 94 1 0
23 95 1 0
24 96 1 0
24 97 1 0
25 98 1 6
29 99 1 0
30100 1 1
31101 1 0
31102 1 0
31103 1 0
35104 1 0
36105 1 0
36106 1 0
37107 1 0
37108 1 0
38109 1 0
38110 1 0
39111 1 1
43112 1 0
43113 1 0
44114 1 0
44115 1 0
46116 1 0
46117 1 0
46118 1 0
47119 1 0
48120 1 6
52121 1 0
53122 1 6
54123 1 1
55124 1 0
55125 1 0
55126 1 0
56127 1 0
56128 1 0
56129 1 0
60130 1 6
61131 1 1
62132 1 0
62133 1 0
62134 1 0
63135 1 0
63136 1 0
63137 1 0
65138 1 6
66139 1 0
66140 1 0
67141 1 0
67142 1 0
67143 1 0
M END
PDB for NP0003915 (Polyoxypeptin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.968 -2.051 -1.377 0.00 0.00 C+0 HETATM 2 C UNK 0 10.697 -2.173 0.100 0.00 0.00 C+0 HETATM 3 C UNK 0 10.074 -0.889 0.633 0.00 0.00 C+0 HETATM 4 C UNK 0 9.820 -0.997 2.089 0.00 0.00 C+0 HETATM 5 C UNK 0 8.973 -0.429 -0.242 0.00 0.00 C+0 HETATM 6 C UNK 0 7.811 -1.305 -0.481 0.00 0.00 C+0 HETATM 7 C UNK 0 7.007 -1.666 0.714 0.00 0.00 C+0 HETATM 8 C UNK 0 5.985 -0.567 1.021 0.00 0.00 C+0 HETATM 9 C UNK 0 5.049 -0.381 -0.144 0.00 0.00 C+0 HETATM 10 O UNK 0 4.948 0.972 -0.435 0.00 0.00 O+0 HETATM 11 C UNK 0 3.677 -0.942 0.063 0.00 0.00 C+0 HETATM 12 C UNK 0 3.697 -2.408 0.425 0.00 0.00 C+0 HETATM 13 O UNK 0 2.966 -0.835 -1.130 0.00 0.00 O+0 HETATM 14 C UNK 0 2.897 -0.125 1.056 0.00 0.00 C+0 HETATM 15 O UNK 0 3.408 0.150 2.159 0.00 0.00 O+0 HETATM 16 N UNK 0 1.583 0.357 0.793 0.00 0.00 N+0 HETATM 17 C UNK 0 0.853 1.157 1.740 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.030 0.410 2.641 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.225 0.929 3.805 0.00 0.00 O+0 HETATM 20 N UNK 0 -0.691 -0.805 2.389 0.00 0.00 N+0 HETATM 21 N UNK 0 -0.704 -1.822 3.320 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.998 -2.420 3.325 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.122 -1.550 2.832 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.877 -0.816 1.558 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.442 -1.021 1.148 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.124 -2.305 0.536 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.061 -2.891 0.962 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.837 -2.989 -0.475 0.00 0.00 N+0 HETATM 29 O UNK 0 -1.109 -3.526 -1.521 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.263 -3.209 -0.572 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.385 -4.706 -0.992 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.854 -2.423 -1.685 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.942 -1.901 -2.453 0.00 0.00 O+0 HETATM 34 N UNK 0 -5.202 -2.204 -1.978 0.00 0.00 N+0 HETATM 35 N UNK 0 -5.478 -2.204 -3.395 0.00 0.00 N+0 HETATM 36 C UNK 0 -6.600 -3.124 -3.527 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.902 -2.509 -3.018 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.477 -1.405 -2.057 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.352 -2.002 -1.183 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.255 -1.379 0.120 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.158 -2.240 1.107 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.245 -0.054 0.571 0.00 0.00 N+0 HETATM 43 C UNK 0 -6.424 0.435 1.985 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.548 1.432 1.621 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.603 2.279 0.701 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.502 3.265 0.031 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.726 2.774 1.617 0.00 0.00 O+0 HETATM 48 C UNK 0 -6.108 1.169 -0.187 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.899 1.361 -0.941 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.098 0.989 -2.216 0.00 0.00 O+0 HETATM 51 N UNK 0 -3.606 1.795 -0.802 0.00 0.00 N+0 HETATM 52 O UNK 0 -2.632 0.866 -1.240 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.950 3.012 -0.370 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.728 4.237 -0.704 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.040 5.504 -0.284 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.910 4.380 -2.224 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.308 2.962 0.961 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.918 3.618 1.892 0.00 0.00 O+0 HETATM 59 O UNK 0 -1.183 2.333 1.352 0.00 0.00 O+0 HETATM 60 C UNK 0 0.149 2.350 1.105 0.00 0.00 C+0 HETATM 61 C UNK 0 0.785 3.632 1.624 0.00 0.00 C+0 HETATM 62 C UNK 0 0.146 4.858 1.017 0.00 0.00 C+0 HETATM 63 C UNK 0 2.268 3.699 1.355 0.00 0.00 C+0 HETATM 64 O UNK 0 5.579 -0.975 -1.307 0.00 0.00 O+0 HETATM 65 C UNK 0 6.904 -0.572 -1.497 0.00 0.00 C+0 HETATM 66 C UNK 0 7.323 -1.034 -2.869 0.00 0.00 C+0 HETATM 67 C UNK 0 6.449 -0.336 -3.913 0.00 0.00 C+0 HETATM 68 H UNK 0 11.919 -2.596 -1.582 0.00 0.00 H+0 HETATM 69 H UNK 0 11.178 -0.995 -1.676 0.00 0.00 H+0 HETATM 70 H UNK 0 10.212 -2.506 -2.026 0.00 0.00 H+0 HETATM 71 H UNK 0 10.013 -3.009 0.265 0.00 0.00 H+0 HETATM 72 H UNK 0 11.610 -2.340 0.710 0.00 0.00 H+0 HETATM 73 H UNK 0 10.931 -0.130 0.527 0.00 0.00 H+0 HETATM 74 H UNK 0 10.799 -0.712 2.624 0.00 0.00 H+0 HETATM 75 H UNK 0 9.095 -0.302 2.506 0.00 0.00 H+0 HETATM 76 H UNK 0 9.702 -2.066 2.457 0.00 0.00 H+0 HETATM 77 H UNK 0 9.434 -0.062 -1.218 0.00 0.00 H+0 HETATM 78 H UNK 0 8.576 0.557 0.186 0.00 0.00 H+0 HETATM 79 H UNK 0 8.082 -2.267 -1.006 0.00 0.00 H+0 HETATM 80 H UNK 0 6.446 -2.641 0.541 0.00 0.00 H+0 HETATM 81 H UNK 0 7.586 -1.838 1.607 0.00 0.00 H+0 HETATM 82 H UNK 0 5.439 -0.860 1.910 0.00 0.00 H+0 HETATM 83 H UNK 0 6.563 0.350 1.231 0.00 0.00 H+0 HETATM 84 H UNK 0 5.101 1.190 -1.374 0.00 0.00 H+0 HETATM 85 H UNK 0 2.635 -2.766 0.431 0.00 0.00 H+0 HETATM 86 H UNK 0 4.076 -2.601 1.434 0.00 0.00 H+0 HETATM 87 H UNK 0 4.201 -2.933 -0.388 0.00 0.00 H+0 HETATM 88 H UNK 0 2.979 0.127 -1.370 0.00 0.00 H+0 HETATM 89 H UNK 0 1.155 0.116 -0.117 0.00 0.00 H+0 HETATM 90 H UNK 0 1.689 1.569 2.426 0.00 0.00 H+0 HETATM 91 H UNK 0 0.081 -2.472 3.198 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.020 -3.363 2.739 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.306 -2.746 4.358 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.480 -0.858 3.660 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.994 -2.248 2.693 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.587 -0.911 0.759 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.924 0.291 1.844 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.139 -0.242 0.412 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.197 -4.502 -1.550 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.781 -3.172 0.375 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.412 -5.053 -0.737 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.666 -5.296 -0.391 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.173 -4.800 -2.058 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.633 -1.268 -3.761 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.354 -4.004 -2.857 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.732 -3.520 -4.535 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.514 -3.282 -2.538 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.497 -2.067 -3.849 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.335 -1.156 -1.416 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.170 -0.551 -2.642 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.771 -3.074 -1.040 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.770 -0.329 2.655 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.525 0.983 2.221 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.877 2.018 2.474 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.307 0.974 0.995 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.187 4.293 0.363 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.580 3.151 0.266 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.399 3.270 -1.069 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.095 2.952 2.523 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.034 1.060 -0.904 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.830 0.810 -2.207 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.002 3.168 -1.034 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.767 4.265 -0.316 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.656 5.515 0.737 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.663 6.406 -0.516 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.144 5.649 -0.965 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.190 5.439 -2.396 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.649 3.667 -2.598 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.937 4.178 -2.712 0.00 0.00 H+0 HETATM 130 H UNK 0 0.448 2.306 0.031 0.00 0.00 H+0 HETATM 131 H UNK 0 0.656 3.704 2.724 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.510 5.386 1.714 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.383 4.512 0.109 0.00 0.00 H+0 HETATM 134 H UNK 0 0.921 5.574 0.636 0.00 0.00 H+0 HETATM 135 H UNK 0 2.876 3.199 2.159 0.00 0.00 H+0 HETATM 136 H UNK 0 2.551 3.404 0.344 0.00 0.00 H+0 HETATM 137 H UNK 0 2.539 4.793 1.439 0.00 0.00 H+0 HETATM 138 H UNK 0 7.037 0.509 -1.435 0.00 0.00 H+0 HETATM 139 H UNK 0 8.402 -0.874 -3.067 0.00 0.00 H+0 HETATM 140 H UNK 0 7.061 -2.123 -2.941 0.00 0.00 H+0 HETATM 141 H UNK 0 6.861 -0.504 -4.944 0.00 0.00 H+0 HETATM 142 H UNK 0 6.367 0.745 -3.699 0.00 0.00 H+0 HETATM 143 H UNK 0 5.466 -0.827 -3.890 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 1 3 71 72 CONECT 3 2 4 5 73 CONECT 4 3 74 75 76 CONECT 5 3 6 77 78 CONECT 6 5 7 65 79 CONECT 7 6 8 80 81 CONECT 8 7 9 82 83 CONECT 9 8 10 11 64 CONECT 10 9 84 CONECT 11 9 12 13 14 CONECT 12 11 85 86 87 CONECT 13 11 88 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 89 CONECT 17 16 18 60 90 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 CONECT 21 20 22 91 CONECT 22 21 23 92 93 CONECT 23 22 24 94 95 CONECT 24 23 25 96 97 CONECT 25 24 26 20 98 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 99 CONECT 30 28 31 32 100 CONECT 31 30 101 102 103 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 104 CONECT 36 35 37 105 106 CONECT 37 36 38 107 108 CONECT 38 37 39 109 110 CONECT 39 38 40 34 111 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 48 CONECT 43 42 44 112 113 CONECT 44 43 45 114 115 CONECT 45 44 46 47 48 CONECT 46 45 116 117 118 CONECT 47 45 119 CONECT 48 45 49 42 120 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 121 CONECT 53 51 54 57 122 CONECT 54 53 55 56 123 CONECT 55 54 124 125 126 CONECT 56 54 127 128 129 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 17 130 CONECT 61 60 62 63 131 CONECT 62 61 132 133 134 CONECT 63 61 135 136 137 CONECT 64 9 65 CONECT 65 64 66 6 138 CONECT 66 65 67 139 140 CONECT 67 66 141 142 143 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 2 CONECT 73 3 CONECT 74 4 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 5 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 8 CONECT 84 10 CONECT 85 12 CONECT 86 12 CONECT 87 12 CONECT 88 13 CONECT 89 16 CONECT 90 17 CONECT 91 21 CONECT 92 22 CONECT 93 22 CONECT 94 23 CONECT 95 23 CONECT 96 24 CONECT 97 24 CONECT 98 25 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 31 CONECT 103 31 CONECT 104 35 CONECT 105 36 CONECT 106 36 CONECT 107 37 CONECT 108 37 CONECT 109 38 CONECT 110 38 CONECT 111 39 CONECT 112 43 CONECT 113 43 CONECT 114 44 CONECT 115 44 CONECT 116 46 CONECT 117 46 CONECT 118 46 CONECT 119 47 CONECT 120 48 CONECT 121 52 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 55 CONECT 126 55 CONECT 127 56 CONECT 128 56 CONECT 129 56 CONECT 130 60 CONECT 131 61 CONECT 132 62 CONECT 133 62 CONECT 134 62 CONECT 135 63 CONECT 136 63 CONECT 137 63 CONECT 138 65 CONECT 139 66 CONECT 140 66 CONECT 141 67 CONECT 142 67 CONECT 143 67 MASTER 0 0 0 0 0 0 0 0 143 0 294 0 END SMILES for NP0003915 (Polyoxypeptin B)[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N(O[H])C(=O)[C@@]2([H])N(C(=O)[C@]3([H])N(N([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003915 (Polyoxypeptin B)InChI=1S/C45H76N8O14/c1-11-26(7)23-28-17-18-45(63,67-31(28)12-2)44(10,62)42(60)48-32-34(25(5)6)66-41(59)33(24(3)4)53(65)40(58)35-43(9,61)19-22-49(35)37(55)29-15-13-20-46-50(29)36(54)27(8)52(64)38(56)30-16-14-21-47-51(30)39(32)57/h24-35,46-47,61-65H,11-23H2,1-10H3,(H,48,60)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,43+,44+,45+/m0/s1 3D Structure for NP0003915 (Polyoxypeptin B) | 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| Synonyms |
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| Chemical Formula | C45H76N8O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 953.1450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 952.54810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24R)-6,9,23-trihydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-bis(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0^{3,7}.0^{16,21}]triacontan-14-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24R)-6,9,23-trihydroxy-10,13-diisopropyl-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-12-oxa-3,9,16,17,23,26,27-heptaazatetracyclo[24.4.0.0^{3,7}.0^{16,21}]triacontan-14-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C[C@H]1CC[C@@](O)(O[C@@H]1CC)[C@](C)(O)C(=O)N[C@H]1[C@@H](OC(=O)[C@H](C(C)C)N(O)C(=O)[C@H]2N(CC[C@@]2(C)O)C(=O)[C@H]2CCCNN2C(=O)[C@@H](C)N(O)C(=O)[C@H]2CCCNN2C1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H76N8O14/c1-11-26(7)23-28-17-18-45(63,67-31(28)12-2)44(10,62)42(60)48-32-34(25(5)6)66-41(59)33(24(3)4)53(65)40(58)35-43(9,61)19-22-49(35)37(55)29-15-13-20-46-50(29)36(54)27(8)52(64)38(56)30-16-14-21-47-51(30)39(32)57/h24-35,46-47,61-65H,11-23H2,1-10H3,(H,48,60)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,43+,44+,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SJECZDQCXSPZOK-SAYJIOBQSA-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 | NPA006241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8616325 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10440904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
