Showing NP-Card for Delftibactin C (NP0332726)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-03-21 22:09:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:20:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332726 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1987 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delftibactin C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332726 (Delftibactin C)
Mrv2104 03212422092D
86 86 0 0 1 0 999 V2000
-11.2177 9.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1428 8.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3939 8.6022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7198 9.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7947 9.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1206 10.3751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1955 11.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5215 11.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7725 11.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0984 11.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3494 11.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 11.9318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2745 10.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3717 10.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2968 9.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5478 8.8617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4729 8.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7239 7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 6.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9001 6.5266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 5.3591 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
-4.2523 4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 4.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 4.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 4.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 4.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7322 4.9267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 4.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 5.0564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4398 4.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 4.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 5.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 4.9699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3608 4.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 5.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7090 5.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3830 5.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5550 5.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6299 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9559 4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0308 3.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7797 2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4538 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2028 3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8768 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6258 3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2999 3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 4.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 6.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9378 4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 6.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 5.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1330 6.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 5.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 7.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 6.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 3.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 3.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5824 3.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 3.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 5.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 3.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 5.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4992 5.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3231 6.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0721 6.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7461 6.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4951 6.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1692 6.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9182 6.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5700 7.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0499 8.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8737 9.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1248 8.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9708 8.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5437 10.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3190 7.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9930 7.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7420 7.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8169 8.4725 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 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 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
50 51 1 0 0 0 0
51 52 1 0 0 0 0
39 53 2 0 0 0 0
35 54 1 0 0 0 0
34 55 1 0 0 0 0
33 56 2 0 0 0 0
31 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
57 61 1 6 0 0 0
30 62 2 0 0 0 0
28 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 1 0 0 0
27 66 2 0 0 0 0
24 67 2 0 0 0 0
22 68 2 0 0 0 0
68 69 1 0 0 0 0
21 70 2 0 0 0 0
19 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
74 77 1 0 0 0 0
18 78 2 0 0 0 0
16 79 1 0 0 0 0
79 80 1 0 0 0 0
15 81 2 0 0 0 0
5 82 2 0 0 0 0
3 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
2 86 1 0 0 0 0
M END
3D SDF for NP0332726 (Delftibactin C)
Mrv2104 03212422092D
86 86 0 0 1 0 999 V2000
-11.2177 9.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1428 8.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3939 8.6022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7198 9.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7947 9.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1206 10.3751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1955 11.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5215 11.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7725 11.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0984 11.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3494 11.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 11.9318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2745 10.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3717 10.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2968 9.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5478 8.8617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4729 8.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7239 7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 6.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9001 6.5266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 5.3591 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
-4.2523 4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 4.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 4.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 4.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 4.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7322 4.9267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 4.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 5.0564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4398 4.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 4.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 5.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 4.9699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3608 4.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 5.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7090 5.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3830 5.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8061 5.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5550 5.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6299 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9559 4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0308 3.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7797 2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4538 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2028 3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8768 3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6258 3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2999 3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 4.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 6.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9378 4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 6.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6160 5.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1330 6.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 5.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 7.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 6.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 3.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 3.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5824 3.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 3.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 5.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 3.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 5.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4992 5.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3231 6.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0721 6.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7461 6.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4951 6.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1692 6.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9182 6.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5700 7.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0499 8.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8737 9.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1248 8.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9708 8.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5437 10.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3190 7.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9930 7.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7420 7.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8169 8.4725 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 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 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
50 51 1 0 0 0 0
51 52 1 0 0 0 0
39 53 2 0 0 0 0
35 54 1 0 0 0 0
34 55 1 0 0 0 0
33 56 2 0 0 0 0
31 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
57 61 1 6 0 0 0
30 62 2 0 0 0 0
28 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 1 0 0 0
27 66 2 0 0 0 0
24 67 2 0 0 0 0
22 68 2 0 0 0 0
68 69 1 0 0 0 0
21 70 2 0 0 0 0
19 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
74 77 1 0 0 0 0
18 78 2 0 0 0 0
16 79 1 0 0 0 0
79 80 1 0 0 0 0
15 81 2 0 0 0 0
5 82 2 0 0 0 0
3 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
2 86 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332726
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC\C=C/CCCCCC(=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/C54H92N14O18/c1-6-8-9-10-11-12-13-14-15-16-17-24-39(72)60-32(4)43(74)31(3)45(76)67-42(44(75)53(84)85)52(83)66-41(33(5)71)51(82)59-28-40(73)61-34(7-2)47(78)63-37(23-20-27-68(86)30-70)49(80)65-38(29-69)50(81)64-36(22-19-26-58-54(55)56)48(79)62-35-21-18-25-57-46(35)77/h7,12-13,30-33,35-38,41-44,69,71,74-75,86H,6,8-11,14-29H2,1-5H3,(H,57,77)(H,59,82)(H,60,72)(H,61,73)(H,62,79)(H,63,78)(H,64,81)(H,65,80)(H,66,83)(H,67,76)(H,84,85)(H4,55,56,58)/b13-12-,34-7-/t31?,32-,33+,35-,36+,37+,38+,41-,42-,43?,44+/m0/s1
> <INCHI_KEY>
FQBOVSWCZGAQCZ-QXIDTJBJSA-N
> <FORMULA>
C54H92N14O18
> <MOLECULAR_WEIGHT>
1225.41
> <EXACT_MASS>
1224.671402178
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
127.51164542212018
> <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}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-[(7Z)-tetradec-7-enamido]pentanamido]propanoic acid
> <JCHEM_LOGP>
-6.987137219462555
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.510573178451958
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2937381690931278
> <JCHEM_PKA_STRONGEST_BASIC>
11.276700506244318
> <JCHEM_POLAR_SURFACE_AREA>
511.65999999999997
> <JCHEM_REFRACTIVITY>
318.68070000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <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}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-[(7Z)-tetradec-7-enamido]pentanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332726 (Delftibactin C)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 -20.940 18.237 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -20.800 16.703 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -19.402 16.057 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -18.144 16.945 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -18.283 18.479 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -17.025 19.367 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -17.165 20.901 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.907 21.788 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.509 21.143 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 -13.250 22.031 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -11.852 21.385 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 -10.594 22.273 0.000 0.00 0.00 N+0 HETATM 13 N UNK 0 -11.712 19.851 0.000 0.00 0.00 N+0 HETATM 14 N UNK 0 -15.627 18.721 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -15.487 17.188 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -14.089 16.542 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -13.949 15.008 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -12.551 14.362 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.412 12.829 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 -11.013 12.183 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 -10.874 10.649 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.476 10.004 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 -7.938 7.824 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.679 8.712 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -5.281 8.066 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.023 8.954 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.625 8.309 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.367 9.196 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 0.031 8.551 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.290 9.439 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 2.688 8.793 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 3.946 9.681 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.344 9.035 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.602 9.923 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.000 9.277 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.140 7.744 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 9.259 10.165 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 10.657 9.519 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 11.915 10.407 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.313 9.761 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.571 10.649 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 15.969 10.004 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.109 8.470 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.851 7.582 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.991 6.048 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.389 5.403 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.647 6.291 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 19.045 5.645 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.303 6.533 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.702 5.887 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 22.960 6.775 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 10.797 7.986 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 6.463 11.457 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.484 7.501 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 3.806 11.214 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 1.150 10.972 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.248 11.618 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.507 10.730 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -0.388 13.152 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 2.408 11.860 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 0.171 7.017 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.485 6.775 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.087 6.129 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.743 5.887 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.163 10.488 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.798 6.291 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -8.217 10.892 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.819 10.246 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -12.132 9.761 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -13.670 11.941 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -15.068 12.587 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -16.326 11.699 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 -17.724 12.344 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 -18.982 11.457 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -20.381 12.102 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -17.864 13.878 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -11.293 15.250 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -12.831 17.430 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -11.433 16.784 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -16.746 16.300 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -19.682 19.125 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -19.262 14.524 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -20.520 13.636 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -21.918 14.282 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 -22.058 15.815 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 86 CONECT 3 2 4 83 CONECT 4 3 5 CONECT 5 4 6 82 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 81 CONECT 16 15 17 79 CONECT 17 16 18 CONECT 18 17 19 78 CONECT 19 18 20 71 CONECT 20 19 21 CONECT 21 20 22 70 CONECT 22 21 23 68 CONECT 23 22 24 CONECT 24 23 25 67 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 66 CONECT 28 27 29 63 CONECT 29 28 30 CONECT 30 29 31 62 CONECT 31 30 32 57 CONECT 32 31 33 CONECT 33 32 34 56 CONECT 34 33 35 55 CONECT 35 34 36 54 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 53 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 51 CONECT 51 50 52 CONECT 52 51 CONECT 53 39 CONECT 54 35 CONECT 55 34 CONECT 56 33 CONECT 57 31 58 61 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 57 CONECT 62 30 CONECT 63 28 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 27 CONECT 67 24 CONECT 68 22 69 CONECT 69 68 CONECT 70 21 CONECT 71 19 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 77 CONECT 75 74 76 CONECT 76 75 CONECT 77 74 CONECT 78 18 CONECT 79 16 80 CONECT 80 79 CONECT 81 15 CONECT 82 5 CONECT 83 3 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 2 MASTER 0 0 0 0 0 0 0 0 86 0 172 0 END SMILES for NP0332726 (Delftibactin C)CCCCCC\C=C/CCCCCC(=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 NP0332726 (Delftibactin C)InChI=1S/C54H92N14O18/c1-6-8-9-10-11-12-13-14-15-16-17-24-39(72)60-32(4)43(74)31(3)45(76)67-42(44(75)53(84)85)52(83)66-41(33(5)71)51(82)59-28-40(73)61-34(7-2)47(78)63-37(23-20-27-68(86)30-70)49(80)65-38(29-69)50(81)64-36(22-19-26-58-54(55)56)48(79)62-35-21-18-25-57-46(35)77/h7,12-13,30-33,35-38,41-44,69,71,74-75,86H,6,8-11,14-29H2,1-5H3,(H,57,77)(H,59,82)(H,60,72)(H,61,73)(H,62,79)(H,63,78)(H,64,81)(H,65,80)(H,66,83)(H,67,76)(H,84,85)(H4,55,56,58)/b13-12-,34-7-/t31?,32-,33+,35-,36+,37+,38+,41-,42-,43?,44+/m0/s1 3D Structure for NP0332726 (Delftibactin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H92N14O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1225.4100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1224.67140 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}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-[(7Z)-tetradec-7-enamido]pentanamido]propanoic 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}-2-hydroxy-3-[(4S)-3-hydroxy-2-methyl-4-[(7Z)-tetradec-7-enamido]pentanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCCC(=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/C54H92N14O18/c1-6-8-9-10-11-12-13-14-15-16-17-24-39(72)60-32(4)43(74)31(3)45(76)67-42(44(75)53(84)85)52(83)66-41(33(5)71)51(82)59-28-40(73)61-34(7-2)47(78)63-37(23-20-27-68(86)30-70)49(80)65-38(29-69)50(81)64-36(22-19-26-58-54(55)56)48(79)62-35-21-18-25-57-46(35)77/h7,12-13,30-33,35-38,41-44,69,71,74-75,86H,6,8-11,14-29H2,1-5H3,(H,57,77)(H,59,82)(H,60,72)(H,61,73)(H,62,79)(H,63,78)(H,64,81)(H,65,80)(H,66,83)(H,67,76)(H,84,85)(H4,55,56,58)/b13-12-,34-7-/t31?,32-,33+,35-,36+,37+,38+,41-,42-,43?,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FQBOVSWCZGAQCZ-QXIDTJBJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
