Showing NP-Card for Delftibactin E (NP0332728)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-03-21 22:17:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:20:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332728 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1989 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delftibactin E | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Delftibactin E. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332728 (Delftibactin E)
Mrv2104 03212422172D
84 84 0 0 1 0 999 V2000
-6.3951 -3.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 -2.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 -2.1733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5065 -1.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1755 -2.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9281 -1.9802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5971 -2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5134 -3.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0360 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 -4.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 -3.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0117 -1.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3427 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4263 0.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7574 0.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1720 1.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2556 2.7512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5867 3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 4.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 4.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 4.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 4.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7365 4.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 4.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 5.1169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4376 4.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 5.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 4.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 5.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2808 5.0686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3644 4.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9498 5.5514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3714 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6222 3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3748 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0438 3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7964 3.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4654 3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2180 3.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8870 3.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 6.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 4.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 6.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 5.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1512 6.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 5.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 7.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 6.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 3.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 3.6685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5693 3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 3.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5065 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 2.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 1.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5832 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 -0.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 -0.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1685 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5936 1.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1790 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8479 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5901 -1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0919 -3.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 -2.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 -3.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
4 5 1 0 0 0 0
6 5 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
6 14 1 1 0 0 0
14 15 1 0 0 0 0
16 15 1 0 0 0 0
16 17 1 1 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 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 1 0 0 0 0
28 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
39 51 2 0 0 0 0
35 52 1 0 0 0 0
34 53 1 0 0 0 0
33 54 2 0 0 0 0
31 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
55 59 1 6 0 0 0
30 60 2 0 0 0 0
28 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 1 0 0 0
27 64 2 0 0 0 0
24 65 2 0 0 0 0
22 66 2 0 0 0 0
66 67 1 0 0 0 0
21 68 2 0 0 0 0
19 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
72 75 1 0 0 0 0
18 76 2 0 0 0 0
16 77 1 0 0 0 0
77 78 1 0 0 0 0
15 79 2 0 0 0 0
5 80 2 0 0 0 0
3 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
2 84 1 0 0 0 0
M END
3D SDF for NP0332728 (Delftibactin E)
Mrv2104 03212422172D
84 84 0 0 1 0 999 V2000
-6.3951 -3.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 -2.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 -2.1733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5065 -1.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1755 -2.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9281 -1.9802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5971 -2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5134 -3.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0360 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5451 -4.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 -3.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0117 -1.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3427 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4263 0.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7574 0.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1720 1.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2556 2.7512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5867 3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 4.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 4.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 4.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 4.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7365 4.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 4.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 5.1169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4376 4.7789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 5.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 4.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 5.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2808 5.0686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3644 4.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9498 5.5514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3714 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6222 3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3748 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0438 3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7964 3.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4654 3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2180 3.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8870 3.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 6.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 4.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 6.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 5.9376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1512 6.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 5.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 7.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 6.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 3.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 3.6685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5693 3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 3.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5065 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 2.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 1.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 0.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5832 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 -0.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 -0.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1685 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5936 1.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1790 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8479 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5901 -1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0919 -3.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 -2.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 -3.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
4 5 1 0 0 0 0
6 5 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
6 14 1 1 0 0 0
14 15 1 0 0 0 0
16 15 1 0 0 0 0
16 17 1 1 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 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 1 0 0 0 0
28 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
39 51 2 0 0 0 0
35 52 1 0 0 0 0
34 53 1 0 0 0 0
33 54 2 0 0 0 0
31 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
55 59 1 6 0 0 0
30 60 2 0 0 0 0
28 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 1 0 0 0
27 64 2 0 0 0 0
24 65 2 0 0 0 0
22 66 2 0 0 0 0
66 67 1 0 0 0 0
21 68 2 0 0 0 0
19 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
72 75 1 0 0 0 0
18 76 2 0 0 0 0
16 77 1 0 0 0 0
77 78 1 0 0 0 0
15 79 2 0 0 0 0
5 80 2 0 0 0 0
3 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
2 84 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332728
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC\C=C/CCCC(=O)N[C@@H](C)C(O)C(C)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C52H88N14O18/c1-6-8-9-10-11-12-13-14-15-22-37(70)58-30(4)41(72)29(3)43(74)65-40(42(73)51(82)83)50(81)64-39(31(5)69)49(80)57-26-38(71)59-32(7-2)45(76)61-35(21-18-25-66(84)28-68)47(78)63-36(27-67)48(79)62-34(20-17-24-56-52(53)54)46(77)60-33-19-16-23-55-44(33)75/h7,12-13,28-31,33-36,39-42,67,69,72-73,84H,6,8-11,14-27H2,1-5H3,(H,55,75)(H,57,80)(H,58,70)(H,59,71)(H,60,77)(H,61,76)(H,62,79)(H,63,78)(H,64,81)(H,65,74)(H,82,83)(H4,53,54,56)/b13-12-,32-7-/t29?,30-,31+,33-,34+,35+,36+,39-,40-,41?,42+/m0/s1
> <INCHI_KEY>
DCMMGCQBNAHPHJ-XYXPUPKUSA-N
> <FORMULA>
C52H88N14O18
> <MOLECULAR_WEIGHT>
1197.356
> <EXACT_MASS>
1196.64010205
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
123.30736387548617
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-[(4S)-4-[(5Z)-dodec-5-enamido]-3-hydroxy-2-methylpentanamido]-2-hydroxypropanoic acid
> <JCHEM_LOGP>
-7.876274532668596
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.51057982525588
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2937381691505556
> <JCHEM_PKA_STRONGEST_BASIC>
11.280587904947993
> <JCHEM_POLAR_SURFACE_AREA>
511.65999999999997
> <JCHEM_REFRACTIVITY>
309.4787000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-[(4S)-4-[(5Z)-dodec-5-enamido]-3-hydroxy-2-methylpentanamido]-2-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332728 (Delftibactin E)HEADER PROTEIN 21-MAR-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-MAR-24 0 HETATM 1 O UNK 0 -11.938 -7.135 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -10.585 -5.589 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.741 -4.057 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -12.145 -3.426 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -13.394 -4.327 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.799 -3.696 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.048 -4.598 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.892 -6.130 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.487 -6.761 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 -13.134 -5.214 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -11.833 -6.490 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 -12.218 -7.981 0.000 0.00 0.00 N+0 HETATM 13 N UNK 0 -10.350 -6.077 0.000 0.00 0.00 N+0 HETATM 14 N UNK 0 -14.955 -2.164 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -13.706 -1.263 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -13.863 0.269 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -12.614 1.170 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -12.770 2.702 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.521 3.603 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 -11.677 5.135 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 -10.428 6.037 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.585 7.569 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 -9.336 8.470 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 -7.931 7.839 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.682 8.740 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -5.277 8.110 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.029 9.011 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.624 8.380 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.375 9.281 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 0.030 8.650 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.279 9.551 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 2.684 8.921 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 3.932 9.822 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.337 9.191 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.586 10.092 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.991 9.461 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.147 7.929 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 9.240 10.363 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 10.644 9.732 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 11.893 10.633 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.298 10.002 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.454 8.470 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.205 7.569 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.361 6.037 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.766 5.406 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.015 6.307 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.420 5.676 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.669 6.577 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 19.074 5.947 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.322 6.848 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 10.801 8.200 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.430 11.624 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 5.493 7.659 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 3.776 11.354 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 1.123 11.084 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.282 11.714 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.531 10.813 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -0.438 13.246 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.371 11.985 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 0.186 7.118 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.468 6.848 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.063 6.217 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.716 5.947 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.185 10.543 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -7.775 6.307 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -11.989 8.200 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.145 9.732 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.024 5.406 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -10.116 2.973 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.960 1.441 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.555 0.810 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 -8.399 -0.722 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 -6.994 -1.353 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.746 -0.452 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -9.648 -1.624 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -14.175 3.333 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -15.267 0.900 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -16.516 -0.001 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -12.302 -1.894 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -13.238 -5.859 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -9.492 -3.156 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -8.087 -3.787 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.931 -5.319 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 -9.180 -6.220 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 84 CONECT 3 2 4 81 CONECT 4 3 5 CONECT 5 4 6 80 CONECT 6 5 7 14 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 6 15 CONECT 15 14 16 79 CONECT 16 15 17 77 CONECT 17 16 18 CONECT 18 17 19 76 CONECT 19 18 20 69 CONECT 20 19 21 CONECT 21 20 22 68 CONECT 22 21 23 66 CONECT 23 22 24 CONECT 24 23 25 65 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 64 CONECT 28 27 29 61 CONECT 29 28 30 CONECT 30 29 31 60 CONECT 31 30 32 55 CONECT 32 31 33 CONECT 33 32 34 54 CONECT 34 33 35 53 CONECT 35 34 36 52 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 51 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 CONECT 51 39 CONECT 52 35 CONECT 53 34 CONECT 54 33 CONECT 55 31 56 59 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 55 CONECT 60 30 CONECT 61 28 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 27 CONECT 65 24 CONECT 66 22 67 CONECT 67 66 CONECT 68 21 CONECT 69 19 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 75 CONECT 73 72 74 CONECT 74 73 CONECT 75 72 CONECT 76 18 CONECT 77 16 78 CONECT 78 77 CONECT 79 15 CONECT 80 5 CONECT 81 3 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 2 MASTER 0 0 0 0 0 0 0 0 84 0 168 0 END SMILES for NP0332728 (Delftibactin E)CCCCCC\C=C/CCCC(=O)N[C@@H](C)C(O)C(C)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC1=O INCHI for NP0332728 (Delftibactin E)InChI=1S/C52H88N14O18/c1-6-8-9-10-11-12-13-14-15-22-37(70)58-30(4)41(72)29(3)43(74)65-40(42(73)51(82)83)50(81)64-39(31(5)69)49(80)57-26-38(71)59-32(7-2)45(76)61-35(21-18-25-66(84)28-68)47(78)63-36(27-67)48(79)62-34(20-17-24-56-52(53)54)46(77)60-33-19-16-23-55-44(33)75/h7,12-13,28-31,33-36,39-42,67,69,72-73,84H,6,8-11,14-27H2,1-5H3,(H,55,75)(H,57,80)(H,58,70)(H,59,71)(H,60,77)(H,61,76)(H,62,79)(H,63,78)(H,64,81)(H,65,74)(H,82,83)(H4,53,54,56)/b13-12-,32-7-/t29?,30-,31+,33-,34+,35+,36+,39-,40-,41?,42+/m0/s1 3D Structure for NP0332728 (Delftibactin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H88N14O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1197.3560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1196.64010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-[(4S)-4-[(5Z)-dodec-5-enamido]-3-hydroxy-2-methylpentanamido]-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S)-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1R)-1-{[(1R)-1-{[(1R)-4-carbamimidamido-1-{[(3S)-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-3-[(4S)-4-[(5Z)-dodec-5-enamido]-3-hydroxy-2-methylpentanamido]-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCC(=O)N[C@@H](C)C(O)C(C)C(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1CCCNC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H88N14O18/c1-6-8-9-10-11-12-13-14-15-22-37(70)58-30(4)41(72)29(3)43(74)65-40(42(73)51(82)83)50(81)64-39(31(5)69)49(80)57-26-38(71)59-32(7-2)45(76)61-35(21-18-25-66(84)28-68)47(78)63-36(27-67)48(79)62-34(20-17-24-56-52(53)54)46(77)60-33-19-16-23-55-44(33)75/h7,12-13,28-31,33-36,39-42,67,69,72-73,84H,6,8-11,14-27H2,1-5H3,(H,55,75)(H,57,80)(H,58,70)(H,59,71)(H,60,77)(H,61,76)(H,62,79)(H,63,78)(H,64,81)(H,65,74)(H,82,83)(H4,53,54,56)/b13-12-,32-7-/t29?,30-,31+,33-,34+,35+,36+,39-,40-,41?,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DCMMGCQBNAHPHJ-XYXPUPKUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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