Showing NP-Card for Ferintoic Acid C (D-Trp, D-Met) (NP0350761)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-02-25 22:54:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-08-05 03:35:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0350761 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3745 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ferintoic Acid C (D-Trp, D-Met) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ferintoic Acid C (D-Trp, D-Met) is also known as ferintoate C (D-TRP, D-met). Based on a literature review very few articles have been published on Ferintoic Acid C (D-Trp, D-Met). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0350761 (Ferintoic Acid C (D-Trp, D-Met))
Mrv2104 05252323012D
64 68 0 0 1 0 999 V2000
4.0450 -6.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -6.8071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -6.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 -5.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -5.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7792 -4.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -5.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 -6.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -6.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 -5.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -4.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 -4.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 -3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 -2.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 -2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2078 -3.1850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0147 -3.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2697 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0766 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3316 -1.2727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7796 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0345 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9726 -0.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1386 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3935 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9086 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3935 1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1781 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8926 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6071 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6071 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8926 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1781 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7176 -1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9528 -3.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5049 -4.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 -5.3673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8019 -5.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6089 -5.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8639 -5.0243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6708 -4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -5.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -6.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 -6.4950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9331 -7.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 -6.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2921 -7.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0990 -7.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6511 -7.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3961 -8.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9482 -9.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5892 -8.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0371 -8.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -7.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -7.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 -8.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 -7.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 -4.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1459 -4.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 -4.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 -7.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 12 1 0 0 0 0
5 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
28 36 1 0 0 0 0
21 37 2 0 0 0 0
19 38 1 0 0 0 0
38 39 1 0 0 0 0
40 39 1 0 0 0 0
40 41 1 6 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 1 0 0 0 0
47 46 1 1 0 0 0
47 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
50 56 1 0 0 0 0
47 57 1 0 0 0 0
57 58 1 0 0 0 0
2 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 2 0 0 0 0
45 61 2 0 0 0 0
38 62 2 0 0 0 0
13 63 2 0 0 0 0
3 64 2 0 0 0 0
M END
3D SDF for NP0350761 (Ferintoic Acid C (D-Trp, D-Met))
Mrv2104 05252323012D
64 68 0 0 1 0 999 V2000
4.0450 -6.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -6.8071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8660 -6.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 -5.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -5.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7792 -4.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -5.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 -6.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -6.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 -5.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -4.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 -4.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 -3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 -2.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 -2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2078 -3.1850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0147 -3.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2697 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0766 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3316 -1.2727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7796 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0345 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9726 -0.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1386 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3935 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9086 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3935 1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1781 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8926 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6071 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6071 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8926 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1781 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7176 -1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9528 -3.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5049 -4.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 -5.3673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8019 -5.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6089 -5.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8639 -5.0243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6708 -4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -5.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 -6.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 -6.4950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9331 -7.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 -6.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2921 -7.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0990 -7.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6511 -7.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3961 -8.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9482 -9.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5892 -8.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0371 -8.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -7.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -7.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 -8.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 -7.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 -4.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1459 -4.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 -4.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 -7.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 12 1 0 0 0 0
5 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
28 36 1 0 0 0 0
21 37 2 0 0 0 0
19 38 1 0 0 0 0
38 39 1 0 0 0 0
40 39 1 0 0 0 0
40 41 1 6 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 1 0 0 0 0
47 46 1 1 0 0 0
47 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
50 56 1 0 0 0 0
47 57 1 0 0 0 0
57 58 1 0 0 0 0
2 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 2 0 0 0 0
45 61 2 0 0 0 0
38 62 2 0 0 0 0
13 63 2 0 0 0 0
3 64 2 0 0 0 0
M END
> <DATABASE_ID>
NP0350761
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CSCC[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C46H58N8O9S/c1-28-40(56)51-38(25-30-11-5-4-6-12-30)41(57)47-23-10-9-15-35(52-46(63)53-39(45(61)62)26-31-27-48-34-14-8-7-13-33(31)34)42(58)49-36(22-24-64-3)43(59)50-37(44(60)54(28)2)21-18-29-16-19-32(55)20-17-29/h4-8,11-14,16-17,19-20,27-28,35-39,48,55H,9-10,15,18,21-26H2,1-3H3,(H,47,57)(H,49,58)(H,50,59)(H,51,56)(H,61,62)(H2,52,53,63)/t28-,35+,36+,37?,38?,39+/m0/s1
> <INCHI_KEY>
GRZREXKZCIMKBM-BZDZDACISA-N
> <FORMULA>
C46H58N8O9S
> <MOLECULAR_WEIGHT>
899.08
> <EXACT_MASS>
898.404746654
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
94.4716282560311
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_LOGP>
3.025077894
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.503728345777217
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8949398669660273
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289002378454
> <JCHEM_POLAR_SURFACE_AREA>
251.15999999999994
> <JCHEM_REFRACTIVITY>
240.90570000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0350761 (Ferintoic Acid C (D-Trp, D-Met))HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 7.551 -11.320 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.881 -12.707 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.350 -12.546 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 5.030 -11.039 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 6.363 -10.269 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.188 -9.274 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.739 -9.795 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.465 -11.310 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.015 -11.831 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.840 -10.836 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.114 -9.321 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.563 -8.800 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.953 -8.691 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 8.460 -8.370 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 8.935 -6.906 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.442 -6.586 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.918 -5.121 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.424 -4.801 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.454 -5.945 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 14.961 -5.625 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 15.437 -4.161 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 16.943 -3.840 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 17.419 -2.376 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.388 -1.231 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 16.864 0.233 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 14.882 -1.551 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 18.925 -2.056 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 19.401 -0.591 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.496 0.655 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 19.401 1.901 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 20.866 1.425 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 22.199 2.195 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 23.533 1.425 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 23.533 -0.115 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 22.199 -0.885 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.866 -0.115 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 14.406 -3.016 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 12.979 -7.410 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 14.009 -8.554 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 13.533 -10.019 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.564 -11.163 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 16.070 -10.843 0.000 0.00 0.00 C+0 HETATM 43 S UNK 0 16.546 -9.379 0.000 0.00 0.00 S+0 HETATM 44 C UNK 0 18.052 -9.058 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.027 -10.339 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 11.551 -11.804 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 10.045 -12.124 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.075 -13.268 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.581 -12.948 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.612 -14.093 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.118 -13.773 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 16.149 -14.917 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.673 -16.382 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.703 -17.526 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 14.166 -16.702 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.136 -15.557 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.569 -13.589 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 8.062 -13.909 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 7.618 -15.383 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 10.599 -14.733 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 10.996 -9.195 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 11.472 -7.730 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 5.948 -7.524 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 4.319 -13.690 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 58 CONECT 3 2 4 64 CONECT 4 3 5 CONECT 5 4 6 13 CONECT 6 5 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 7 CONECT 13 5 14 63 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 38 CONECT 20 19 21 CONECT 21 20 22 37 CONECT 22 21 23 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 36 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 36 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 31 28 CONECT 37 21 CONECT 38 19 39 62 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 CONECT 45 40 46 61 CONECT 46 45 47 CONECT 47 46 48 57 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 56 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 50 CONECT 57 47 58 60 CONECT 58 57 2 59 CONECT 59 58 CONECT 60 57 CONECT 61 45 CONECT 62 38 CONECT 63 13 CONECT 64 3 MASTER 0 0 0 0 0 0 0 0 64 0 136 0 END SMILES for NP0350761 (Ferintoic Acid C (D-Trp, D-Met))CSCC[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O INCHI for NP0350761 (Ferintoic Acid C (D-Trp, D-Met))InChI=1S/C46H58N8O9S/c1-28-40(56)51-38(25-30-11-5-4-6-12-30)41(57)47-23-10-9-15-35(52-46(63)53-39(45(61)62)26-31-27-48-34-14-8-7-13-33(31)34)42(58)49-36(22-24-64-3)43(59)50-37(44(60)54(28)2)21-18-29-16-19-32(55)20-17-29/h4-8,11-14,16-17,19-20,27-28,35-39,48,55H,9-10,15,18,21-26H2,1-3H3,(H,47,57)(H,49,58)(H,50,59)(H,51,56)(H,61,62)(H2,52,53,63)/t28-,35+,36+,37?,38?,39+/m0/s1 3D Structure for NP0350761 (Ferintoic Acid C (D-Trp, D-Met)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H58N8O9S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 899.0800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 898.40475 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCC[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H58N8O9S/c1-28-40(56)51-38(25-30-11-5-4-6-12-30)41(57)47-23-10-9-15-35(52-46(63)53-39(45(61)62)26-31-27-48-34-14-8-7-13-33(31)34)42(58)49-36(22-24-64-3)43(59)50-37(44(60)54(28)2)21-18-29-16-19-32(55)20-17-29/h4-8,11-14,16-17,19-20,27-28,35-39,48,55H,9-10,15,18,21-26H2,1-3H3,(H,47,57)(H,49,58)(H,50,59)(H,51,56)(H,61,62)(H2,52,53,63)/t28-,35+,36+,37?,38?,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GRZREXKZCIMKBM-BZDZDACISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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