Showing NP-Card for Geranylated macrocyclic MppE-W80F (NP0351680)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-10-12 06:45:21 UTC | |||||||||||||||
| Updated at | 2025-12-20 01:37:31 UTC | |||||||||||||||
| NP-MRD ID | NP0351680 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4748 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Geranylated macrocyclic MppE-W80F | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0351680 (Geranylated macrocyclic MppE-W80F)
Mrv2104 04172323572D
67 70 0 0 1 0 999 V2000
0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 2.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4393 0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
9 15 2 0 0 0 0
8 16 1 6 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
4 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 6 0 0 0
21 22 1 1 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
21 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 6 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
33 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
36 38 2 0 0 0 0
31 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 17 1 0 0 0 0
41 42 1 6 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 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
49 60 1 0 0 0 0
60 61 2 0 0 0 0
43 61 1 0 0 0 0
46 61 1 0 0 0 0
39 62 2 0 0 0 0
29 63 2 0 0 0 0
19 64 2 0 0 0 0
65 2 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 6 0 0 0
M END
3D SDF for NP0351680 (Geranylated macrocyclic MppE-W80F)
Mrv2104 04172323572D
67 70 0 0 1 0 999 V2000
0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 2.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 2.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4393 0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
9 15 2 0 0 0 0
8 16 1 6 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
4 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 6 0 0 0
21 22 1 1 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
23 28 1 0 0 0 0
21 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 6 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
33 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
36 38 2 0 0 0 0
31 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 17 1 0 0 0 0
41 42 1 6 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 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
49 60 1 0 0 0 0
60 61 2 0 0 0 0
43 61 1 0 0 0 0
46 61 1 0 0 0 0
39 62 2 0 0 0 0
29 63 2 0 0 0 0
19 64 2 0 0 0 0
65 2 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 6 0 0 0
M END
> <DATABASE_ID>
NP0351680
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](N)C(=O)N[C@H]1CSC[C@@H](NC(=O)[C@H](CC2=CNC3=CC=C(C\C=C(/C)CCC=C(C)C)C=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C47H65N11O8S/c1-27(2)10-8-11-28(3)15-16-31-17-18-34-33(20-31)32(23-52-34)22-37-45(65)58-38(42(62)53-24-40(59)60)25-67-26-39(57-41(61)29(4)48)46(66)55-36(21-30-12-6-5-7-13-30)44(64)54-35(43(63)56-37)14-9-19-51-47(49)50/h5-7,10,12-13,15,17-18,20,23,29,35-39,52H,8-9,11,14,16,19,21-22,24-26,48H2,1-4H3,(H,53,62)(H,54,64)(H,55,66)(H,56,63)(H,57,61)(H,58,65)(H,59,60)(H4,49,50,51)/b28-15+/t29-,35?,36?,37-,38?,39?/m0/s1
> <INCHI_KEY>
XPIRTHGFOLBBCK-ACLDFZLGSA-N
> <FORMULA>
C47H65N11O8S
> <MOLECULAR_WEIGHT>
944.17
> <EXACT_MASS>
943.473829271
$$$$
PDB for NP0351680 (Geranylated macrocyclic MppE-W80F)HEADER PROTEIN 17-APR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-APR-23 0 HETATM 1 O UNK 0 1.334 -8.470 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 4.001 -8.470 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 6 S UNK 0 1.334 -6.930 0.000 0.00 0.00 S+0 HETATM 7 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 -3.850 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 -0.000 -4.620 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -1.334 -3.850 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.667 -6.160 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 -4.001 -3.850 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 2.667 -3.080 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 6.668 -6.930 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.002 -6.160 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.336 -8.470 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 -10.780 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.668 -8.470 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 8.002 -3.080 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 -1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 -1.540 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 12.003 -2.310 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 13.337 -1.540 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 13.337 0.000 0.000 0.00 0.00 N+0 HETATM 38 N UNK 0 14.670 -2.310 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 5.335 -0.000 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 3.913 2.445 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 3.437 3.910 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 1.897 3.910 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.867 5.054 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.639 4.734 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.115 3.269 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.622 2.949 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.098 1.485 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.604 1.164 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.634 2.309 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.080 -0.300 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.586 -0.620 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.617 0.524 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.123 0.204 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.599 -1.261 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.153 1.348 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.085 2.125 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.421 2.445 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 8.002 -0.000 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 2.667 -10.780 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 67 N UNK 0 1.334 -11.550 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 65 CONECT 3 2 4 CONECT 4 3 5 19 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 16 CONECT 9 8 10 15 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 9 CONECT 16 8 17 CONECT 17 16 18 41 CONECT 18 17 CONECT 19 4 20 64 CONECT 20 19 21 CONECT 21 20 22 29 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 23 CONECT 29 21 30 63 CONECT 30 29 31 CONECT 31 30 32 39 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 31 40 62 CONECT 40 39 41 CONECT 41 40 17 42 CONECT 42 41 43 CONECT 43 42 44 61 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 61 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 60 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 49 61 CONECT 61 60 43 46 CONECT 62 39 CONECT 63 29 CONECT 64 19 CONECT 65 2 66 67 CONECT 66 65 CONECT 67 65 MASTER 0 0 0 0 0 0 0 0 67 0 140 0 END SMILES for NP0351680 (Geranylated macrocyclic MppE-W80F)C[C@H](N)C(=O)N[C@H]1CSC[C@@H](NC(=O)[C@H](CC2=CNC3=CC=C(C\C=C(/C)CCC=C(C)C)C=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(=O)NCC(O)=O INCHI for NP0351680 (Geranylated macrocyclic MppE-W80F)InChI=1S/C47H65N11O8S/c1-27(2)10-8-11-28(3)15-16-31-17-18-34-33(20-31)32(23-52-34)22-37-45(65)58-38(42(62)53-24-40(59)60)25-67-26-39(57-41(61)29(4)48)46(66)55-36(21-30-12-6-5-7-13-30)44(64)54-35(43(63)56-37)14-9-19-51-47(49)50/h5-7,10,12-13,15,17-18,20,23,29,35-39,52H,8-9,11,14,16,19,21-22,24-26,48H2,1-4H3,(H,53,62)(H,54,64)(H,55,66)(H,56,63)(H,57,61)(H,58,65)(H,59,60)(H4,49,50,51)/b28-15+/t29-,35?,36?,37-,38?,39?/m0/s1 3D Structure for NP0351680 (Geranylated macrocyclic MppE-W80F) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C47H65N11O8S | |||||||||||||||
| Average Mass | 944.1700 Da | |||||||||||||||
| Monoisotopic Mass | 943.47383 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C[C@H](N)C(=O)N[C@H]1CSC[C@@H](NC(=O)[C@H](CC2=CNC3=CC=C(C\C=C(/C)CCC=C(C)C)C=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(=O)NCC(O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C47H65N11O8S/c1-27(2)10-8-11-28(3)15-16-31-17-18-34-33(20-31)32(23-52-34)22-37-45(65)58-38(42(62)53-24-40(59)60)25-67-26-39(57-41(61)29(4)48)46(66)55-36(21-30-12-6-5-7-13-30)44(64)54-35(43(63)56-37)14-9-19-51-47(49)50/h5-7,10,12-13,15,17-18,20,23,29,35-39,52H,8-9,11,14,16,19,21-22,24-26,48H2,1-4H3,(H,53,62)(H,54,64)(H,55,66)(H,56,63)(H,57,61)(H,58,65)(H,59,60)(H4,49,50,51)/b28-15+/t29-,35?,36?,37-,38?,39?/m0/s1 | |||||||||||||||
| InChI Key | XPIRTHGFOLBBCK-ACLDFZLGSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| 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 | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
