Showing NP-Card for Ferrocin B (NP0022950)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:05:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022950 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ferrocin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ferrocin B is found in Pseudomonas. Based on a literature review very few articles have been published on Ferrocin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022950 (Ferrocin B)
Mrv1652307042108123D
168167 0 0 0 0 999 V2000
14.4600 3.6549 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5809 3.1409 1.7047 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2846 1.6899 1.4767 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5699 1.4204 0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2492 2.1481 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5241 1.8687 -1.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2895 0.4419 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1602 -0.1955 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 0.4540 -1.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9537 -0.0080 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4935 -0.5466 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 0.0972 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -0.3806 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4555 0.3378 0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5416 0.1029 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 0.8024 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 0.2078 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 2.2801 -0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0304 2.9057 -1.5334 N 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5944 -0.6843 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.6062 -1.2095 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3290 -3.7486 0.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1981 -4.3057 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -3.9457 1.8035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 -4.3415 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -4.2210 2.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 -4.8787 0.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7799 -6.3779 0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0193 -6.9581 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6560 -3.2996 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -2.2066 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -3.6854 -0.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4559 -2.9138 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 -3.0149 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -3.0154 1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 -3.1166 -0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9139 -4.6191 -1.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3001 -5.3691 0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.8530 4.2713 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6606 3.7315 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5967 1.3102 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1831 1.0409 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1969 1.7405 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3804 0.3253 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6045 1.7842 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4292 3.2515 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6828 2.5424 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4031 0.2647 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0962 0.5273 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 -0.1263 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 0.2908 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 1.4380 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 2.5652 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 2.7138 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 2.6162 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0282 6.1560 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 8.0002 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3630 7.1528 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1101 11.6312 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 4.9063 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0806 5.9677 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3470 1.8999 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 0.5395 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7627 -1.1828 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5641 0.3535 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2116 -2.0131 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1299 -1.6037 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5853 0.2991 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4633 0.6946 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 4 27 -1 48 -1 77 -1 84 3
M END
3D MOL for NP0022950 (Ferrocin B)
RDKit 3D
168167 0 0 0 0 0 0 0 0999 V2000
14.4600 3.6549 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5809 3.1409 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2846 1.6899 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5699 1.4204 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2492 2.1481 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5241 1.8687 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2895 0.4419 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1602 -0.1955 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 0.4540 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9537 -0.0080 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4935 -0.5466 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 0.0972 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -0.3806 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4555 0.3378 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 0.1029 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 0.8024 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 0.2078 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5540 7.5426 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4505 8.9811 0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.8366 -3.0149 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8433 -3.1166 -0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3001 -5.3691 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.8710 2.7951 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6045 1.7842 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0962 0.5273 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 -0.1263 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 0.2908 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 1.4380 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 2.5652 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 2.7138 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 2.6162 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6767 8.0002 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3630 7.1528 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1101 11.6312 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 4.9063 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5641 0.3535 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2116 -2.0131 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9116 -3.3437 -0.8805 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 2 0
22 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 2 0
43 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
61 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 2 0
72 81 1 0
81 82 1 0
82 83 2 0
82 13 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
6 97 1 0
7 98 1 0
8 99 1 0
9100 1 0
9101 1 0
12102 1 0
13103 1 1
14104 1 0
14105 1 0
18106 1 0
18107 1 0
19108 1 0
22109 1 6
23110 1 0
23111 1 0
24112 1 0
24113 1 0
25114 1 0
25115 1 0
29116 1 0
29117 1 0
29118 1 0
31119 1 0
34120 1 0
34121 1 0
35122 1 0
38123 1 6
39124 1 0
39125 1 0
40126 1 0
41127 1 0
42128 1 0
42129 1 0
43130 1 1
44131 1 0
44132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
50137 1 0
50138 1 0
50139 1 0
52140 1 0
55141 1 6
56142 1 0
56143 1 0
57144 1 0
58145 1 0
61146 1 1
62147 1 1
63148 1 0
63149 1 0
63150 1 0
64151 1 0
64152 1 0
64153 1 0
65154 1 0
68155 1 0
68156 1 0
69157 1 0
72158 1 6
73159 1 0
73160 1 0
74161 1 0
74162 1 0
75163 1 0
75164 1 0
79165 1 0
79166 1 0
79167 1 0
81168 1 0
M CHG 4 27 -1 48 -1 77 -1 84 3
M END
3D SDF for NP0022950 (Ferrocin B)
Mrv1652307042108123D
168167 0 0 0 0 999 V2000
14.4600 3.6549 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5809 3.1409 1.7047 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2846 1.6899 1.4767 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5699 1.4204 0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2492 2.1481 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5241 1.8687 -1.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2895 0.4419 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1602 -0.1955 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 0.4540 -1.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9537 -0.0080 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4935 -0.5466 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 0.0972 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -0.3806 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4555 0.3378 0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5416 0.1029 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 0.8024 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 0.2078 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 2.2801 -0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0304 2.9057 -1.5334 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 3.7867 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 3.4592 -2.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 5.1137 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8869 6.0603 -1.4274 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7371 7.4168 -0.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5540 7.5426 0.6083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4505 8.9811 0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 9.7364 1.2101 O 0 5 0 0 0 1 0 0 0 0 0 0
-0.8226 9.6022 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 11.0194 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 8.9087 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7292 4.6218 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 5.0792 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 3.8616 0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9227 3.7582 1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 2.9644 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 2.4545 1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5431 2.7959 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3957 4.0201 -0.9756 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.2391 -0.1301 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2073 -0.5947 -0.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4483 -1.1757 -0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1906 -0.1500 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3731 -0.7416 1.4276 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3038 -1.3431 2.6572 O 0 5 0 0 0 1 0 0 0 0 0 0
-12.5944 -0.6843 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.6062 -1.2095 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2067 -6.7801 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -4.1447 -0.5662 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0019 -2.2066 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -3.6854 -0.9715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4559 -2.9138 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 -3.0149 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -3.0154 1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 -3.1166 -0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9139 -4.6191 -1.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3001 -5.3691 0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4902 -6.8306 -0.0265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3318 -7.5482 -0.5033 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -8.0498 0.3960 O 0 5 0 0 0 1 0 0 0 0 0 0
2.0925 -7.7485 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 -8.4774 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 -7.2824 -2.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -2.7478 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 -1.8474 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3202 -2.4033 1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Fe 0 1 0 0 0 15 0 0 0 0 0 0
14.8710 2.7951 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2695 4.2509 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8530 4.2713 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1409 3.2464 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6606 3.7315 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5967 1.3102 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1831 1.0409 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1969 1.7405 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3804 0.3253 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6045 1.7842 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4292 3.2515 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6828 2.5424 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2835 2.1772 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1940 -0.2017 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1595 -1.3056 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4031 0.2647 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9408 1.5486 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0962 0.5273 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 -0.1263 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 0.2908 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 1.4380 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 2.5652 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 2.7138 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 2.6162 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8150 5.5782 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 6.1560 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 8.0002 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3630 7.1528 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3765 4.9063 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3470 1.8999 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 0.5395 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6247 -0.3169 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7543 0.7965 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7627 -1.1828 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5641 0.3535 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2116 -2.0131 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1299 -1.6037 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5853 0.2991 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4633 0.6946 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1743 -0.5781 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8053 0.0500 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3102 1.0024 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8105 -1.1489 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 -2.5158 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4602 -4.8093 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 -6.9096 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 -6.3603 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 -7.9536 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -7.1116 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 -7.8588 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8806 -6.2323 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -4.2270 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 -3.5511 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -4.7825 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 -2.2160 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 -2.5874 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -4.7064 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 -4.9523 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -4.9407 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 -5.2375 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 -7.0893 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 -7.3079 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -8.8591 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -7.8025 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -9.3173 -3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 -3.3437 -0.8805 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
4 5 1 0 0 0 0
5 6 1 0 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 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 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 2 0 0 0 0
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20 21 2 0 0 0 0
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22 23 1 0 0 0 0
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25 26 1 0 0 0 0
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41 42 1 0 0 0 0
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43 44 1 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
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 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 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
72 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 13 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
12102 1 0 0 0 0
13103 1 1 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
19108 1 0 0 0 0
22109 1 6 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
29116 1 0 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
31119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
38123 1 6 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 1 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
52140 1 0 0 0 0
55141 1 6 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
61146 1 1 0 0 0
62147 1 1 0 0 0
63148 1 0 0 0 0
63149 1 0 0 0 0
63150 1 0 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
65154 1 0 0 0 0
68155 1 0 0 0 0
68156 1 0 0 0 0
69157 1 0 0 0 0
72158 1 6 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
79165 1 0 0 0 0
79166 1 0 0 0 0
79167 1 0 0 0 0
81168 1 0 0 0 0
M CHG 4 27 -1 48 -1 77 -1 84 3
M END
> <DATABASE_ID>
NP0022950
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Fe+3].[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([O-])C(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([O-])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([O-])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H84N13O19.Fe/c1-7-8-9-10-11-12-13-20-41(70)58-40-30-83-44(73)27-55-46(74)36(18-15-22-63(81)33(5)68)57-42(71)25-54-48(76)38(28-65)52-24-35(17-14-21-62(80)32(4)67)56-49(77)39(29-66)60-51(79)45(31(2)3)61-43(72)26-53-47(75)37(59-50(40)78)19-16-23-64(82)34(6)69;/h12-13,31,35-40,45,52,65-66H,7-11,14-30H2,1-6H3,(H,53,75)(H,54,76)(H,55,74)(H,56,77)(H,57,71)(H,58,70)(H,59,78)(H,60,79)(H,61,72);/q-3;+3/b13-12-;/t35-,36+,37+,38+,39+,40+,45-;/m1./s1
> <INCHI_KEY>
NAGWAVXPMGJERZ-TUFURUPOSA-N
> <FORMULA>
C51H84FeN13O19
> <MOLECULAR_WEIGHT>
1239.15
> <EXACT_MASS>
1238.535579
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
123.05313775908884
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
iron(3+) ion (3Z)-N-[(6S,12S,15R,18S,21R,27S,30S)-12,18-bis(hydroxymethyl)-6,15,27-tris[3-(N-oxidoacetamido)propyl]-2,5,8,11,17,20,23,26,29-nonaoxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]dec-3-enamide
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
-7.664851384424462
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.445733745561595
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.023258555344489
> <JCHEM_PKA_STRONGEST_BASIC>
7.376740013099773
> <JCHEM_POLAR_SURFACE_AREA>
470.79999999999984
> <JCHEM_REFRACTIVITY>
288.4605000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion (3Z)-N-[(6S,12S,15R,18S,21R,27S,30S)-12,18-bis(hydroxymethyl)-21-isopropyl-6,15,27-tris[3-(N-oxidoacetamido)propyl]-2,5,8,11,17,20,23,26,29-nonaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]dec-3-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022950 (Ferrocin B)
RDKit 3D
168167 0 0 0 0 0 0 0 0999 V2000
14.4600 3.6549 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5809 3.1409 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2846 1.6899 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5699 1.4204 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2492 2.1481 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5241 1.8687 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2895 0.4419 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1602 -0.1955 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 0.4540 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9537 -0.0080 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4935 -0.5466 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 0.0972 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -0.3806 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4555 0.3378 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 0.1029 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 0.8024 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 0.2078 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 2.2801 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 2.9057 -1.5334 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 3.7867 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 3.4592 -2.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 5.1137 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8869 6.0603 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 7.4168 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 7.5426 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4505 8.9811 0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 9.7364 1.2101 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.8226 9.6022 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 11.0194 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 8.9087 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 4.8841 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 4.6218 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 5.0792 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 3.8616 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 3.7582 1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 2.9644 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 2.4545 1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5431 2.7959 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3957 4.0201 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7062 5.2096 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 1.6418 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9818 0.4486 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2391 -0.1301 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2073 -0.5947 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4483 -1.1757 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1906 -0.1500 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3731 -0.7416 1.4276 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3038 -1.3431 2.6572 O 0 0 0 0 0 1 0 0 0 0 0 0
-12.5944 -0.6843 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7013 -0.0379 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6062 -1.2095 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0025 -1.0691 1.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9019 -1.8842 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2977 -1.7179 2.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 -2.9521 0.9289 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3290 -3.7486 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1981 -4.3057 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -3.9457 1.8035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 -4.3415 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -4.2210 2.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 -4.8787 0.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7799 -6.3779 0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0193 -6.9581 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 -6.7801 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -4.1447 -0.5662 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -3.2996 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -2.2066 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -3.6854 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -2.9138 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 -3.0149 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -3.0154 1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 -3.1166 -0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9139 -4.6191 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -5.3691 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 -6.8306 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3318 -7.5482 -0.5033 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -8.0498 0.3960 O 0 0 0 0 0 1 0 0 0 0 0 0
2.0925 -7.7485 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 -8.4774 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 -7.2824 -2.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -2.7478 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 -1.8474 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3202 -2.4033 1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Fe 0 0 0 0 0 15 0 0 0 0 0 0
14.8710 2.7951 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2695 4.2509 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8530 4.2713 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1409 3.2464 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6606 3.7315 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5967 1.3102 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1831 1.0409 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1969 1.7405 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3804 0.3253 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6045 1.7842 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4292 3.2515 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6828 2.5424 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2835 2.1772 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1940 -0.2017 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1595 -1.3056 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4031 0.2647 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9408 1.5486 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0962 0.5273 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 -0.1263 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 0.2908 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 1.4380 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 2.5652 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 2.7138 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 2.6162 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 5.5934 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 5.5782 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 6.1560 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 8.0002 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 8.0181 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 7.1528 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 7.1373 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 11.5033 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 11.1975 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 11.6312 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 4.9063 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 2.8679 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 4.4555 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 4.2801 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 2.7866 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3373 4.0625 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7058 3.9465 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 5.9677 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3470 1.8999 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 0.5395 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6247 -0.3169 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7543 0.7965 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7627 -1.1828 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5641 0.3535 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
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6 7 1 0
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10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
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20 21 2 0
20 22 1 0
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28 29 1 0
28 30 2 0
22 31 1 0
31 32 1 0
32 33 2 0
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34 35 1 0
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41 42 1 0
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9100 1 0
9101 1 0
12102 1 0
13103 1 1
14104 1 0
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18106 1 0
18107 1 0
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22109 1 6
23110 1 0
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25114 1 0
25115 1 0
29116 1 0
29117 1 0
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31119 1 0
34120 1 0
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39124 1 0
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40126 1 0
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42128 1 0
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43130 1 1
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50137 1 0
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79166 1 0
79167 1 0
81168 1 0
M CHG 4 27 -1 48 -1 77 -1 84 3
M END
PDB for NP0022950 (Ferrocin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 14.460 3.655 0.580 0.00 0.00 C+0 HETATM 2 C UNK 0 13.581 3.141 1.705 0.00 0.00 C+0 HETATM 3 C UNK 0 13.285 1.690 1.477 0.00 0.00 C+0 HETATM 4 C UNK 0 12.570 1.420 0.176 0.00 0.00 C+0 HETATM 5 C UNK 0 11.249 2.148 0.174 0.00 0.00 C+0 HETATM 6 C UNK 0 10.524 1.869 -1.163 0.00 0.00 C+0 HETATM 7 C UNK 0 10.290 0.442 -1.350 0.00 0.00 C+0 HETATM 8 C UNK 0 9.160 -0.196 -1.507 0.00 0.00 C+0 HETATM 9 C UNK 0 7.856 0.454 -1.528 0.00 0.00 C+0 HETATM 10 C UNK 0 6.954 -0.008 -0.445 0.00 0.00 C+0 HETATM 11 O UNK 0 7.494 -0.547 0.572 0.00 0.00 O+0 HETATM 12 N UNK 0 5.544 0.097 -0.455 0.00 0.00 N+0 HETATM 13 C UNK 0 4.733 -0.381 0.673 0.00 0.00 C+0 HETATM 14 C UNK 0 3.455 0.338 0.760 0.00 0.00 C+0 HETATM 15 O UNK 0 2.542 0.103 -0.255 0.00 0.00 O+0 HETATM 16 C UNK 0 1.367 0.802 -0.376 0.00 0.00 C+0 HETATM 17 O UNK 0 0.250 0.208 -0.607 0.00 0.00 O+0 HETATM 18 C UNK 0 1.306 2.280 -0.246 0.00 0.00 C+0 HETATM 19 N UNK 0 1.030 2.906 -1.533 0.00 0.00 N+0 HETATM 20 C UNK 0 0.020 3.787 -1.865 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.760 3.459 -2.829 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.269 5.114 -1.206 0.00 0.00 C+0 HETATM 23 C UNK 0 0.887 6.060 -1.427 0.00 0.00 C+0 HETATM 24 C UNK 0 0.737 7.417 -0.859 0.00 0.00 C+0 HETATM 25 C UNK 0 0.554 7.543 0.608 0.00 0.00 C+0 HETATM 26 N UNK 0 0.451 8.981 0.924 0.00 0.00 N+0 HETATM 27 O UNK 0 1.533 9.736 1.210 0.00 0.00 O-1 HETATM 28 C UNK 0 -0.823 9.602 0.925 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.044 11.019 1.222 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.863 8.909 0.655 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.442 4.884 0.234 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.729 4.622 0.816 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.932 5.079 1.985 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.798 3.862 0.125 0.00 0.00 C+0 HETATM 35 N UNK 0 -3.923 3.758 1.043 0.00 0.00 N+0 HETATM 36 C UNK 0 -5.085 2.964 0.771 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.641 2.454 1.782 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.543 2.796 -0.609 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.396 4.020 -0.976 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.706 5.210 -0.744 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.333 1.642 -0.875 0.00 0.00 N+0 HETATM 42 C UNK 0 -5.982 0.449 -0.178 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.239 -0.130 0.449 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.207 -0.595 -0.616 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.448 -1.176 -0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.191 -0.150 0.834 0.00 0.00 C+0 HETATM 47 N UNK 0 -11.373 -0.742 1.428 0.00 0.00 N+0 HETATM 48 O UNK 0 -11.304 -1.343 2.657 0.00 0.00 O-1 HETATM 49 C UNK 0 -12.594 -0.684 0.710 0.00 0.00 C+0 HETATM 50 C UNK 0 -12.701 -0.038 -0.617 0.00 0.00 C+0 HETATM 51 O UNK 0 -13.606 -1.210 1.244 0.00 0.00 O+0 HETATM 52 N UNK 0 -7.003 -1.069 1.499 0.00 0.00 N+0 HETATM 53 C UNK 0 -5.902 -1.884 1.771 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.298 -1.718 2.904 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.300 -2.952 0.929 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.329 -3.749 0.152 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.198 -4.306 1.104 0.00 0.00 O+0 HETATM 58 N UNK 0 -4.661 -3.946 1.804 0.00 0.00 N+0 HETATM 59 C UNK 0 -3.323 -4.341 1.798 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.705 -4.221 2.921 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.550 -4.879 0.661 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.780 -6.378 0.494 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.019 -6.958 -0.669 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.207 -6.780 0.409 0.00 0.00 C+0 HETATM 65 N UNK 0 -2.701 -4.145 -0.566 0.00 0.00 N+0 HETATM 66 C UNK 0 -1.656 -3.300 -1.062 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.002 -2.207 -1.583 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.217 -3.685 -0.972 0.00 0.00 C+0 HETATM 69 N UNK 0 0.456 -2.914 0.038 0.00 0.00 N+0 HETATM 70 C UNK 0 1.837 -3.015 0.359 0.00 0.00 C+0 HETATM 71 O UNK 0 2.198 -3.015 1.597 0.00 0.00 O+0 HETATM 72 C UNK 0 2.843 -3.117 -0.681 0.00 0.00 C+0 HETATM 73 C UNK 0 2.914 -4.619 -1.096 0.00 0.00 C+0 HETATM 74 C UNK 0 3.300 -5.369 0.145 0.00 0.00 C+0 HETATM 75 C UNK 0 3.490 -6.831 -0.027 0.00 0.00 C+0 HETATM 76 N UNK 0 2.332 -7.548 -0.503 0.00 0.00 N+0 HETATM 77 O UNK 0 1.443 -8.050 0.396 0.00 0.00 O-1 HETATM 78 C UNK 0 2.092 -7.749 -1.874 0.00 0.00 C+0 HETATM 79 C UNK 0 0.902 -8.477 -2.355 0.00 0.00 C+0 HETATM 80 O UNK 0 2.934 -7.282 -2.702 0.00 0.00 O+0 HETATM 81 N UNK 0 4.194 -2.748 -0.307 0.00 0.00 N+0 HETATM 82 C UNK 0 4.714 -1.847 0.603 0.00 0.00 C+0 HETATM 83 O UNK 0 5.320 -2.403 1.618 0.00 0.00 O+0 HETATM 84 Fe UNK 0 0.000 0.000 0.000 0.00 0.00 Fe+3 HETATM 85 H UNK 0 14.871 2.795 0.047 0.00 0.00 H+0 HETATM 86 H UNK 0 15.270 4.251 1.027 0.00 0.00 H+0 HETATM 87 H UNK 0 13.853 4.271 -0.147 0.00 0.00 H+0 HETATM 88 H UNK 0 14.141 3.246 2.671 0.00 0.00 H+0 HETATM 89 H UNK 0 12.661 3.732 1.740 0.00 0.00 H+0 HETATM 90 H UNK 0 12.597 1.310 2.287 0.00 0.00 H+0 HETATM 91 H UNK 0 14.183 1.041 1.552 0.00 0.00 H+0 HETATM 92 H UNK 0 13.197 1.740 -0.682 0.00 0.00 H+0 HETATM 93 H UNK 0 12.380 0.325 0.114 0.00 0.00 H+0 HETATM 94 H UNK 0 10.604 1.784 0.976 0.00 0.00 H+0 HETATM 95 H UNK 0 11.429 3.252 0.206 0.00 0.00 H+0 HETATM 96 H UNK 0 9.683 2.542 -1.285 0.00 0.00 H+0 HETATM 97 H UNK 0 11.284 2.177 -1.942 0.00 0.00 H+0 HETATM 98 H UNK 0 11.194 -0.202 -1.371 0.00 0.00 H+0 HETATM 99 H UNK 0 9.159 -1.306 -1.639 0.00 0.00 H+0 HETATM 100 H UNK 0 7.403 0.265 -2.534 0.00 0.00 H+0 HETATM 101 H UNK 0 7.941 1.549 -1.408 0.00 0.00 H+0 HETATM 102 H UNK 0 5.096 0.527 -1.299 0.00 0.00 H+0 HETATM 103 H UNK 0 5.363 -0.126 1.571 0.00 0.00 H+0 HETATM 104 H UNK 0 3.018 0.291 1.797 0.00 0.00 H+0 HETATM 105 H UNK 0 3.725 1.438 0.672 0.00 0.00 H+0 HETATM 106 H UNK 0 0.548 2.565 0.524 0.00 0.00 H+0 HETATM 107 H UNK 0 2.262 2.714 0.097 0.00 0.00 H+0 HETATM 108 H UNK 0 1.720 2.616 -2.297 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.164 5.593 -1.649 0.00 0.00 H+0 HETATM 110 H UNK 0 1.815 5.578 -0.992 0.00 0.00 H+0 HETATM 111 H UNK 0 1.028 6.156 -2.525 0.00 0.00 H+0 HETATM 112 H UNK 0 1.677 8.000 -1.108 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.067 8.018 -1.349 0.00 0.00 H+0 HETATM 114 H UNK 0 1.363 7.153 1.238 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.428 7.137 0.962 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.755 11.503 0.505 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.511 11.197 2.227 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.110 11.631 1.183 0.00 0.00 H+0 HETATM 119 H UNK 0 0.377 4.906 0.882 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.479 2.868 -0.224 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.062 4.455 -0.776 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.926 4.280 1.970 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.670 2.787 -1.283 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.337 4.063 -0.398 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.706 3.946 -2.053 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.081 5.968 -1.224 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.347 1.900 -0.819 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.165 0.540 0.551 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.625 -0.317 -0.924 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.754 0.797 0.876 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.763 -1.183 -1.418 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.564 0.354 -1.149 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.212 -2.013 0.714 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.130 -1.604 -0.749 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.585 0.299 1.636 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.463 0.695 0.162 0.00 0.00 H+0 HETATM 137 H UNK 0 -12.174 -0.578 -1.425 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.805 0.050 -0.849 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.310 1.002 -0.607 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.811 -1.149 2.205 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.598 -2.516 0.200 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.828 -4.571 -0.356 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.850 -3.149 -0.591 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.489 -3.527 1.675 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.339 -4.378 2.504 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.460 -4.809 0.925 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.364 -6.910 1.410 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.192 -6.360 -1.611 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.475 -7.954 -0.891 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.960 -7.112 -0.469 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.283 -7.859 0.741 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.537 -6.754 -0.657 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.881 -6.232 1.073 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.594 -4.227 -1.117 0.00 0.00 H+0 HETATM 155 H UNK 0 0.186 -3.551 -1.998 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.126 -4.782 -0.742 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.132 -2.216 0.596 0.00 0.00 H+0 HETATM 158 H UNK 0 2.575 -2.587 -1.615 0.00 0.00 H+0 HETATM 159 H UNK 0 3.797 -4.706 -1.800 0.00 0.00 H+0 HETATM 160 H UNK 0 2.037 -4.952 -1.619 0.00 0.00 H+0 HETATM 161 H UNK 0 4.279 -4.941 0.487 0.00 0.00 H+0 HETATM 162 H UNK 0 2.522 -5.237 0.952 0.00 0.00 H+0 HETATM 163 H UNK 0 4.364 -7.089 -0.677 0.00 0.00 H+0 HETATM 164 H UNK 0 3.754 -7.308 0.964 0.00 0.00 H+0 HETATM 165 H UNK 0 0.335 -8.859 -1.482 0.00 0.00 H+0 HETATM 166 H UNK 0 0.230 -7.803 -2.949 0.00 0.00 H+0 HETATM 167 H UNK 0 1.258 -9.317 -3.007 0.00 0.00 H+0 HETATM 168 H UNK 0 4.912 -3.344 -0.881 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 90 91 CONECT 4 3 5 92 93 CONECT 5 4 6 94 95 CONECT 6 5 7 96 97 CONECT 7 6 8 98 CONECT 8 7 9 99 CONECT 9 8 10 100 101 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 102 CONECT 13 12 14 82 103 CONECT 14 13 15 104 105 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 106 107 CONECT 19 18 20 108 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 31 109 CONECT 23 22 24 110 111 CONECT 24 23 25 112 113 CONECT 25 24 26 114 115 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 116 117 118 CONECT 30 28 CONECT 31 22 32 119 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 120 121 CONECT 35 34 36 122 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 41 123 CONECT 39 38 40 124 125 CONECT 40 39 126 CONECT 41 38 42 127 CONECT 42 41 43 128 129 CONECT 43 42 44 52 130 CONECT 44 43 45 131 132 CONECT 45 44 46 133 134 CONECT 46 45 47 135 136 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 137 138 139 CONECT 51 49 CONECT 52 43 53 140 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 58 141 CONECT 56 55 57 142 143 CONECT 57 56 144 CONECT 58 55 59 145 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 146 CONECT 62 61 63 64 147 CONECT 63 62 148 149 150 CONECT 64 62 151 152 153 CONECT 65 61 66 154 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 155 156 CONECT 69 68 70 157 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 81 158 CONECT 73 72 74 159 160 CONECT 74 73 75 161 162 CONECT 75 74 76 163 164 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 80 CONECT 79 78 165 166 167 CONECT 80 78 CONECT 81 72 82 168 CONECT 82 81 83 13 CONECT 83 82 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 12 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 22 CONECT 110 23 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 29 CONECT 117 29 CONECT 118 29 CONECT 119 31 CONECT 120 34 CONECT 121 34 CONECT 122 35 CONECT 123 38 CONECT 124 39 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 42 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 50 CONECT 138 50 CONECT 139 50 CONECT 140 52 CONECT 141 55 CONECT 142 56 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 63 CONECT 150 63 CONECT 151 64 CONECT 152 64 CONECT 153 64 CONECT 154 65 CONECT 155 68 CONECT 156 68 CONECT 157 69 CONECT 158 72 CONECT 159 73 CONECT 160 73 CONECT 161 74 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 79 CONECT 166 79 CONECT 167 79 CONECT 168 81 MASTER 0 0 0 0 0 0 0 0 168 0 334 0 END SMILES for NP0022950 (Ferrocin B)[Fe+3].[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N([O-])C(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([O-])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([O-])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022950 (Ferrocin B)InChI=1S/C51H84N13O19.Fe/c1-7-8-9-10-11-12-13-20-41(70)58-40-30-83-44(73)27-55-46(74)36(18-15-22-63(81)33(5)68)57-42(71)25-54-48(76)38(28-65)52-24-35(17-14-21-62(80)32(4)67)56-49(77)39(29-66)60-51(79)45(31(2)3)61-43(72)26-53-47(75)37(59-50(40)78)19-16-23-64(82)34(6)69;/h12-13,31,35-40,45,52,65-66H,7-11,14-30H2,1-6H3,(H,53,75)(H,54,76)(H,55,74)(H,56,77)(H,57,71)(H,58,70)(H,59,78)(H,60,79)(H,61,72);/q-3;+3/b13-12-;/t35-,36+,37+,38+,39+,40+,45-;/m1./s1 3D Structure for NP0022950 (Ferrocin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H84FeN13O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1239.1500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1238.53558 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | iron(3+) ion (3Z)-N-[(6S,12S,15R,18S,21R,27S,30S)-12,18-bis(hydroxymethyl)-6,15,27-tris[3-(N-oxidoacetamido)propyl]-2,5,8,11,17,20,23,26,29-nonaoxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | iron(3+) ion (3Z)-N-[(6S,12S,15R,18S,21R,27S,30S)-12,18-bis(hydroxymethyl)-21-isopropyl-6,15,27-tris[3-(N-oxidoacetamido)propyl]-2,5,8,11,17,20,23,26,29-nonaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]dec-3-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Fe+3].CCCCCC\C=C/CC(=O)N[C@H]1COC(=O)CNC(=O)C(CCCN([O-])C(C)=O)NC(=O)CNC(=O)[C@H](CO)NCC(CCCN([O-])C(C)=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)CNC(=O)C(CCCN([O-])C(C)=O)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H84N13O19.Fe/c1-7-8-9-10-11-12-13-20-41(70)58-40-30-83-44(73)27-55-46(74)36(18-15-22-63(81)33(5)68)57-42(71)25-54-48(76)38(28-65)52-24-35(17-14-21-62(80)32(4)67)56-49(77)39(29-66)60-51(79)45(31(2)3)61-43(72)26-53-47(75)37(59-50(40)78)19-16-23-64(82)34(6)69;/h12-13,31,35-40,45,52,65-66H,7-11,14-30H2,1-6H3,(H,53,75)(H,54,76)(H,55,74)(H,56,77)(H,57,71)(H,58,70)(H,59,78)(H,60,79)(H,61,72);/q-3;+3/b13-12-;/t35?,36?,37?,38-,39-,40-,45+;/m0./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NAGWAVXPMGJERZ-TUFURUPOSA-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 | NPA014540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444991 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
