Showing NP-Card for Ferrocin A (NP0022949)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:05:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022949 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ferrocin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ferrocin A is found in Pseudomonas. Based on a literature review very few articles have been published on iron(3+) ion (3Z)-N-[(12S,18S,21R,30S)-5,8,11,17,20,23,26,29-octahydroxy-18-(hydroxymethyl)-12-methyl-6,15,27-tris[3-(N-oxidoacetamido)propyl]-2-oxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,16,19,22,25,28-octaen-30-yl]dec-3-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022949 (Ferrocin A)
Mrv1652307042108123D
167166 0 0 0 0 999 V2000
13.8677 2.0671 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3278 2.1720 2.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8840 1.7063 2.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0152 2.5348 1.2137 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5680 2.1802 1.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2366 0.7980 0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6700 0.4633 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8638 0.1668 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4604 0.0542 -1.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3844 0.3691 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 1.2631 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 -0.3854 -0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 -0.1482 -0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7911 0.3027 -0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8762 1.5989 -1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 2.7900 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 3.8152 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 2.9511 0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2608 2.7098 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 3.3127 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 2.4957 -1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 4.7317 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3592 5.6656 -1.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2360 7.0646 -1.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.7539 -2.4259 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1008 -1.1275 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6121 -0.8599 0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 -1.8192 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 -1.3697 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 -3.2904 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.0752 -3.8135 1.4261 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7583 -5.0698 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 -5.7748 2.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4247 -5.7016 2.0808 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1131 -6.5277 0.8556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7571 -7.1898 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 -7.7077 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -4.7729 2.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 -3.9085 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8006 -4.2049 0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2375 -2.9967 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.6108 -6.3709 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.7348 -1.2544 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 -1.3086 1.7700 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
14.9606 1.8827 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4275 1.2135 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7690 3.0371 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9732 1.5462 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4687 3.2099 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8900 0.6494 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6112 1.7044 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4697 2.5821 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0774 3.5938 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2324 2.2507 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9844 2.9762 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9661 0.1520 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 0.4961 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8010 0.4664 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4881 -0.0744 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 0.5561 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 -1.0434 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -1.1506 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 0.7710 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.3769 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 0.0445 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 2.1654 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 3.8986 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 1.9522 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 4.8836 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 5.7286 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4954 7.9484 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4848 10.3517 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 9.9646 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5522 5.2655 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6832 2.5289 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9425 1.9709 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 1.2795 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 2.4652 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 0.4554 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1684 -0.9579 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5572 0.7069 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9215 1.0910 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4775 -0.6438 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0371 1.0880 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7389 1.5565 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9958 -2.0398 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9310 -3.1475 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 -0.2592 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8467 -2.1267 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -4.1555 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2170 -3.0682 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2472 -5.2462 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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15 16 1 0 0 0 0
16 17 2 0 0 0 0
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22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
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35 36 1 0 0 0 0
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M CHG 4 27 -1 47 -1 76 -1 83 3
M END
3D MOL for NP0022949 (Ferrocin A)
RDKit 3D
167166 0 0 0 0 0 0 0 0999 V2000
13.8677 2.0671 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3278 2.1720 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8840 1.7063 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0152 2.5348 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5680 2.1802 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2366 0.7980 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6700 0.4633 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8638 0.1668 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4604 0.0542 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 0.3691 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 1.2631 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 -0.3854 -0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 -0.1482 -0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7911 0.3027 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 1.5989 -1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 2.7900 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 3.8152 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 2.9511 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 2.7098 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 3.3127 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 2.4957 -1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 4.7317 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3592 5.6656 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 7.0646 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1419 9.3903 -1.6205 N 0 0 0 0 0 0 0 0 0 0 0 0
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10.8010 0.4664 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9037 0.0445 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4848 10.3517 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1049 -2.1999 1.7313 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
38 40 1 0
40 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
46 48 1 0
48 49 1 0
48 50 2 0
42 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
60 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
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69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
77 79 2 0
71 80 1 0
80 81 1 0
81 82 2 0
81 13 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
2 88 1 0
3 89 1 0
3 90 1 0
4 91 1 0
4 92 1 0
5 93 1 0
5 94 1 0
6 95 1 0
6 96 1 0
7 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
12101 1 0
13102 1 1
14103 1 0
14104 1 0
18105 1 0
18106 1 0
19107 1 0
22108 1 6
23109 1 0
23110 1 0
24111 1 0
24112 1 0
25113 1 0
25114 1 0
29115 1 0
29116 1 0
29117 1 0
31118 1 0
34119 1 0
34120 1 0
35121 1 0
38122 1 1
39123 1 0
39124 1 0
39125 1 0
40126 1 0
41127 1 0
41128 1 0
42129 1 6
43130 1 0
43131 1 0
44132 1 0
44133 1 0
45134 1 0
45135 1 0
49136 1 0
49137 1 0
49138 1 0
51139 1 0
54140 1 6
55141 1 0
55142 1 0
56143 1 0
57144 1 0
60145 1 1
61146 1 6
62147 1 0
62148 1 0
62149 1 0
63150 1 0
63151 1 0
63152 1 0
64153 1 0
67154 1 0
67155 1 0
68156 1 0
71157 1 1
72158 1 0
72159 1 0
73160 1 0
73161 1 0
74162 1 0
74163 1 0
78164 1 0
78165 1 0
78166 1 0
80167 1 0
M CHG 4 27 -1 47 -1 76 -1 83 3
M END
3D SDF for NP0022949 (Ferrocin A)
Mrv1652307042108123D
167166 0 0 0 0 999 V2000
13.8677 2.0671 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3278 2.1720 2.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8840 1.7063 2.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0152 2.5348 1.2137 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5680 2.1802 1.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2366 0.7980 0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6700 0.4633 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8638 0.1668 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4604 0.0542 -1.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3844 0.3691 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 1.2631 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 -0.3854 -0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 -0.1482 -0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7911 0.3027 -0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8762 1.5989 -1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 2.7900 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 3.8152 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 2.9511 0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2608 2.7098 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 3.3127 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8227 4.7317 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3592 5.6656 -1.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8078 8.1311 -1.3614 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1419 9.3903 -1.6205 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 9.8436 -2.9122 O 0 5 0 0 0 1 0 0 0 0 0 0
-0.4101 10.2097 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7580 5.0849 -1.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.1624 0.7376 0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8006 -4.2049 0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9960 -2.8671 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -2.4115 -1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -3.2311 -0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3240 -3.5211 -1.1609 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6814 -3.9058 -0.7276 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8693 -5.1998 -0.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6108 -6.3709 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -6.8804 -1.5289 O 0 5 0 0 0 1 0 0 0 0 0 0
3.4346 -7.1037 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -6.8175 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 -8.1202 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 -2.1926 0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 -1.2544 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 -1.3086 1.7700 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
14.9606 1.8827 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4275 1.2135 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7690 3.0371 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9732 1.5462 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4687 3.2099 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8900 0.6494 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6112 1.7044 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4697 2.5821 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0774 3.5938 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2324 2.2507 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9844 2.9762 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9661 0.1520 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 0.4961 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8010 0.4664 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4881 -0.0744 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 0.5561 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 -1.0434 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -1.1506 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 0.7710 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.3769 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 0.0445 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 2.1654 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 3.8986 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 1.9522 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7198 5.7286 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 5.4689 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4954 7.9484 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4848 10.3517 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9425 1.9709 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 1.2795 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 2.4652 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 0.4554 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2678 0.4075 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0550 -1.3707 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1684 -0.9579 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5572 0.7069 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9215 1.0910 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4775 -0.6438 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0371 1.0880 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7389 1.5565 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9958 -2.0398 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6572 -2.9262 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9310 -3.1475 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6440 -3.1364 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 -6.4816 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 -6.0270 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 -8.2713 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 -6.7524 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 -7.0261 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -8.5492 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -8.0634 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -7.3979 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -4.7410 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -4.9275 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 -4.6547 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 -2.1267 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -4.1555 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3818 -2.7432 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3020 -4.0035 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 -5.2364 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -5.2462 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -6.0977 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 -6.4810 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 -7.7543 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1049 -2.1999 1.7313 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
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42 43 1 0 0 0 0
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
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 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
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
60 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 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
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75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
71 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 13 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 0 0 0 0
6 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
12101 1 0 0 0 0
13102 1 1 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
19107 1 0 0 0 0
22108 1 6 0 0 0
23109 1 0 0 0 0
23110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
29115 1 0 0 0 0
29116 1 0 0 0 0
29117 1 0 0 0 0
31118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
38122 1 1 0 0 0
39123 1 0 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
41128 1 0 0 0 0
42129 1 6 0 0 0
43130 1 0 0 0 0
43131 1 0 0 0 0
44132 1 0 0 0 0
44133 1 0 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
51139 1 0 0 0 0
54140 1 6 0 0 0
55141 1 0 0 0 0
55142 1 0 0 0 0
56143 1 0 0 0 0
57144 1 0 0 0 0
60145 1 1 0 0 0
61146 1 6 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
63152 1 0 0 0 0
64153 1 0 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
68156 1 0 0 0 0
71157 1 1 0 0 0
72158 1 0 0 0 0
72159 1 0 0 0 0
73160 1 0 0 0 0
73161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
80167 1 0 0 0 0
M CHG 4 27 -1 47 -1 76 -1 83 3
M END
> <DATABASE_ID>
NP0022949
> <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])[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/C51H84N13O18.Fe/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68;/h13-14,31-32,36-40,45,52,65H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71);/q-3;+3/b14-13-;/t32-,36-,37-,38+,39-,40-,45+;/m0./s1
> <INCHI_KEY>
GAPCDFHDLGNEMA-QKILJWLESA-N
> <FORMULA>
C51H84FeN13O18
> <MOLECULAR_WEIGHT>
1223.151
> <EXACT_MASS>
1222.540664
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
121.86142493942592
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
iron(3+) ion (3Z)-N-[(6S,12S,15S,18S,21R,27R,30S)-18-(hydroxymethyl)-12-methyl-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>
1.38
> <JCHEM_LOGP>
-6.805461434083873
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.512575132461814
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.144713837909759
> <JCHEM_PKA_STRONGEST_BASIC>
7.694514725793508
> <JCHEM_POLAR_SURFACE_AREA>
450.5699999999999
> <JCHEM_REFRACTIVITY>
286.9168000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion (3Z)-N-[(6S,12S,15S,18S,21R,27R,30S)-18-(hydroxymethyl)-21-isopropyl-12-methyl-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 NP0022949 (Ferrocin A)
RDKit 3D
167166 0 0 0 0 0 0 0 0999 V2000
13.8677 2.0671 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3278 2.1720 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8840 1.7063 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0152 2.5348 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5680 2.1802 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2366 0.7980 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6700 0.4633 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8638 0.1668 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4604 0.0542 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 0.3691 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 1.2631 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 -0.3854 -0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 -0.1482 -0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7911 0.3027 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 1.5989 -1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 2.7900 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 3.8152 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 2.9511 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 2.7098 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 3.3127 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 2.4957 -1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 4.7317 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3592 5.6656 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 7.0646 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 8.1311 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 9.3903 -1.6205 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 9.8436 -2.9122 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.4101 10.2097 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 9.7956 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 11.3117 -0.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 5.2449 -0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 5.7251 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 6.6529 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 5.0849 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1712 4.8762 -1.6325 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 4.0840 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6706 4.6601 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5664 2.6515 -0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1969 2.1704 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 1.8647 -0.9035 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3409 0.5837 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 -0.5410 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8768 -0.0876 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1135 0.2996 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1624 0.7376 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4356 -0.3574 1.5806 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7423 -0.5231 2.7226 O 0 0 0 0 0 1 0 0 0 0 0 0
-11.4570 -1.2844 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7539 -2.4259 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1008 -1.1275 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6121 -0.8599 0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 -1.8192 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 -1.3697 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 -3.2904 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7752 -3.7786 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 -3.3550 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 -3.8135 1.4261 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7583 -5.0698 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 -5.7748 2.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4247 -5.7016 2.0808 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1131 -6.5277 0.8556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7571 -7.1898 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 -7.7077 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -4.7729 2.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 -3.9085 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 -2.6913 2.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 -4.2049 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 -2.9967 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 -2.8671 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -2.4115 -1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -3.2311 -0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3240 -3.5211 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 -3.9058 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -5.1998 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6108 -6.3709 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6926 -6.8804 -1.5289 O 0 0 0 0 0 1 0 0 0 0 0 0
3.4346 -7.1037 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -6.8175 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 -8.1202 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 -2.1926 0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 -1.2544 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 -1.3086 1.7700 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
14.9606 1.8827 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4275 1.2135 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7690 3.0371 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9732 1.5462 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4687 3.2099 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8900 0.6494 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6112 1.7044 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4697 2.5821 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0774 3.5938 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2324 2.2507 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9844 2.9762 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9661 0.1520 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 0.4961 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8010 0.4664 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4881 -0.0744 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2156 0.5561 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 -1.0434 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -1.1506 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 0.7710 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.3769 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 0.0445 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 2.1654 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8074 3.8986 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 1.9522 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 4.8836 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 5.7286 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 5.4689 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 7.2603 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 7.0584 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 7.9484 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 8.1565 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 8.7155 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 10.3517 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 9.9646 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5522 5.2655 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 4.1900 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 5.8416 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8014 5.4052 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6832 2.5289 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4910 2.9464 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 1.9709 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 1.2795 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 2.4652 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 0.4554 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0550 -1.3707 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
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80167 1 0
M CHG 4 27 -1 47 -1 76 -1 83 3
M END
PDB for NP0022949 (Ferrocin A)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 13.868 2.067 0.614 0.00 0.00 C+0 HETATM 2 C UNK 0 13.328 2.172 2.012 0.00 0.00 C+0 HETATM 3 C UNK 0 11.884 1.706 2.097 0.00 0.00 C+0 HETATM 4 C UNK 0 11.015 2.535 1.214 0.00 0.00 C+0 HETATM 5 C UNK 0 9.568 2.180 1.209 0.00 0.00 C+0 HETATM 6 C UNK 0 9.237 0.798 0.765 0.00 0.00 C+0 HETATM 7 C UNK 0 9.670 0.463 -0.584 0.00 0.00 C+0 HETATM 8 C UNK 0 8.864 0.167 -1.549 0.00 0.00 C+0 HETATM 9 C UNK 0 7.460 0.054 -1.747 0.00 0.00 C+0 HETATM 10 C UNK 0 6.384 0.369 -0.880 0.00 0.00 C+0 HETATM 11 O UNK 0 6.363 1.263 -0.014 0.00 0.00 O+0 HETATM 12 N UNK 0 5.149 -0.385 -0.950 0.00 0.00 N+0 HETATM 13 C UNK 0 4.009 -0.148 -0.127 0.00 0.00 C+0 HETATM 14 C UNK 0 2.791 0.303 -0.900 0.00 0.00 C+0 HETATM 15 O UNK 0 2.876 1.599 -1.365 0.00 0.00 O+0 HETATM 16 C UNK 0 2.591 2.790 -0.791 0.00 0.00 C+0 HETATM 17 O UNK 0 3.166 3.815 -1.234 0.00 0.00 O+0 HETATM 18 C UNK 0 1.638 2.951 0.334 0.00 0.00 C+0 HETATM 19 N UNK 0 0.261 2.710 -0.012 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.518 3.313 -1.011 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.041 2.496 -1.865 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.823 4.732 -1.219 0.00 0.00 C+0 HETATM 23 C UNK 0 0.359 5.666 -1.150 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.236 7.065 -1.407 0.00 0.00 C+0 HETATM 25 C UNK 0 0.808 8.131 -1.361 0.00 0.00 C+0 HETATM 26 N UNK 0 0.142 9.390 -1.621 0.00 0.00 N+0 HETATM 27 O UNK 0 0.023 9.844 -2.912 0.00 0.00 O-1 HETATM 28 C UNK 0 -0.410 10.210 -0.616 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.329 9.796 0.799 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.986 11.312 -0.881 0.00 0.00 O+0 HETATM 31 N UNK 0 -1.804 5.245 -0.294 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.080 5.725 -0.665 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.677 6.653 -0.070 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.758 5.085 -1.839 0.00 0.00 C+0 HETATM 35 N UNK 0 -5.171 4.876 -1.633 0.00 0.00 N+0 HETATM 36 C UNK 0 -5.795 4.084 -0.652 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.671 4.660 0.080 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.566 2.652 -0.358 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.197 2.170 -0.653 0.00 0.00 C+0 HETATM 40 N UNK 0 -6.648 1.865 -0.904 0.00 0.00 N+0 HETATM 41 C UNK 0 -6.341 0.584 -1.397 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.739 -0.541 -0.456 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.877 -0.088 0.432 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.114 0.300 -0.320 0.00 0.00 C+0 HETATM 45 C UNK 0 -10.162 0.738 0.696 0.00 0.00 C+0 HETATM 46 N UNK 0 -10.436 -0.357 1.581 0.00 0.00 N+0 HETATM 47 O UNK 0 -9.742 -0.523 2.723 0.00 0.00 O-1 HETATM 48 C UNK 0 -11.457 -1.284 1.257 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.754 -2.426 2.169 0.00 0.00 C+0 HETATM 50 O UNK 0 -12.101 -1.127 0.197 0.00 0.00 O+0 HETATM 51 N UNK 0 -5.612 -0.860 0.378 0.00 0.00 N+0 HETATM 52 C UNK 0 -4.605 -1.819 0.184 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.403 -1.370 0.044 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.726 -3.290 0.120 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.775 -3.779 -0.857 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.545 -3.355 -2.156 0.00 0.00 O+0 HETATM 57 N UNK 0 -5.075 -3.813 1.426 0.00 0.00 N+0 HETATM 58 C UNK 0 -4.758 -5.070 1.955 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.746 -5.775 2.393 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.425 -5.702 2.081 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.113 -6.528 0.856 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.757 -7.190 0.971 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.112 -7.708 0.857 0.00 0.00 C+0 HETATM 64 N UNK 0 -2.413 -4.773 2.481 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.612 -3.909 1.726 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.582 -2.691 2.135 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.801 -4.205 0.531 0.00 0.00 C+0 HETATM 68 N UNK 0 -0.238 -2.997 -0.014 0.00 0.00 N+0 HETATM 69 C UNK 0 0.996 -2.867 -0.681 0.00 0.00 C+0 HETATM 70 O UNK 0 0.984 -2.412 -1.865 0.00 0.00 O+0 HETATM 71 C UNK 0 2.334 -3.231 -0.084 0.00 0.00 C+0 HETATM 72 C UNK 0 3.324 -3.521 -1.161 0.00 0.00 C+0 HETATM 73 C UNK 0 4.681 -3.906 -0.728 0.00 0.00 C+0 HETATM 74 C UNK 0 4.869 -5.200 -0.007 0.00 0.00 C+0 HETATM 75 N UNK 0 4.611 -6.371 -0.786 0.00 0.00 N+0 HETATM 76 O UNK 0 5.693 -6.880 -1.529 0.00 0.00 O-1 HETATM 77 C UNK 0 3.435 -7.104 -0.934 0.00 0.00 C+0 HETATM 78 C UNK 0 2.175 -6.817 -0.228 0.00 0.00 C+0 HETATM 79 O UNK 0 3.376 -8.120 -1.726 0.00 0.00 O+0 HETATM 80 N UNK 0 2.735 -2.193 0.856 0.00 0.00 N+0 HETATM 81 C UNK 0 3.735 -1.254 0.821 0.00 0.00 C+0 HETATM 82 O UNK 0 4.616 -1.309 1.770 0.00 0.00 O+0 HETATM 83 Fe UNK 0 0.000 0.000 0.000 0.00 0.00 Fe+3 HETATM 84 H UNK 0 14.961 1.883 0.683 0.00 0.00 H+0 HETATM 85 H UNK 0 13.428 1.214 0.051 0.00 0.00 H+0 HETATM 86 H UNK 0 13.769 3.037 0.051 0.00 0.00 H+0 HETATM 87 H UNK 0 13.973 1.546 2.675 0.00 0.00 H+0 HETATM 88 H UNK 0 13.469 3.210 2.354 0.00 0.00 H+0 HETATM 89 H UNK 0 11.890 0.649 1.703 0.00 0.00 H+0 HETATM 90 H UNK 0 11.611 1.704 3.152 0.00 0.00 H+0 HETATM 91 H UNK 0 11.470 2.582 0.203 0.00 0.00 H+0 HETATM 92 H UNK 0 11.077 3.594 1.601 0.00 0.00 H+0 HETATM 93 H UNK 0 9.232 2.251 2.288 0.00 0.00 H+0 HETATM 94 H UNK 0 8.984 2.976 0.705 0.00 0.00 H+0 HETATM 95 H UNK 0 9.966 0.152 1.433 0.00 0.00 H+0 HETATM 96 H UNK 0 8.253 0.496 1.004 0.00 0.00 H+0 HETATM 97 H UNK 0 10.801 0.466 -0.786 0.00 0.00 H+0 HETATM 98 H UNK 0 9.488 -0.074 -2.521 0.00 0.00 H+0 HETATM 99 H UNK 0 7.216 0.556 -2.797 0.00 0.00 H+0 HETATM 100 H UNK 0 7.269 -1.043 -2.102 0.00 0.00 H+0 HETATM 101 H UNK 0 5.088 -1.151 -1.649 0.00 0.00 H+0 HETATM 102 H UNK 0 4.282 0.771 0.489 0.00 0.00 H+0 HETATM 103 H UNK 0 2.771 -0.377 -1.809 0.00 0.00 H+0 HETATM 104 H UNK 0 1.904 0.045 -0.319 0.00 0.00 H+0 HETATM 105 H UNK 0 1.961 2.165 1.096 0.00 0.00 H+0 HETATM 106 H UNK 0 1.807 3.899 0.891 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.216 1.952 0.597 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.248 4.884 -2.238 0.00 0.00 H+0 HETATM 109 H UNK 0 0.720 5.729 -0.106 0.00 0.00 H+0 HETATM 110 H UNK 0 1.116 5.469 -1.908 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.091 7.260 -0.731 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.681 7.058 -2.442 0.00 0.00 H+0 HETATM 113 H UNK 0 1.495 7.948 -2.217 0.00 0.00 H+0 HETATM 114 H UNK 0 1.325 8.156 -0.396 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.134 8.716 0.892 0.00 0.00 H+0 HETATM 116 H UNK 0 0.485 10.352 1.332 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.302 9.965 1.324 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.552 5.266 0.719 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.219 4.190 -2.211 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.582 5.842 -2.668 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.801 5.405 -2.327 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.683 2.529 0.766 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.491 2.946 -0.226 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.942 1.971 -1.688 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.988 1.280 -0.026 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.106 2.465 -1.664 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.849 0.455 -2.400 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.268 0.408 -1.622 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.055 -1.371 -1.121 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.168 -0.958 1.086 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.557 0.707 1.137 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.922 1.091 -1.055 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.477 -0.644 -0.824 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.037 1.088 0.144 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.739 1.557 1.335 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.996 -2.040 3.198 0.00 0.00 H+0 HETATM 137 H UNK 0 -12.657 -2.926 1.794 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.931 -3.147 2.227 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.534 -0.259 1.264 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.733 -3.690 -0.217 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.617 -4.900 -0.893 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.788 -3.653 -0.486 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.274 -3.727 -2.705 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.644 -3.136 2.028 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.467 -6.482 2.931 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.302 -6.027 -0.099 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.789 -8.271 1.126 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.190 -6.752 1.839 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.221 -7.026 0.003 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.722 -8.549 0.260 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.316 -8.063 1.869 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.072 -7.398 0.381 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.254 -4.741 3.557 0.00 0.00 H+0 HETATM 154 H UNK 0 0.023 -4.928 0.747 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.399 -4.655 -0.289 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.847 -2.127 0.119 0.00 0.00 H+0 HETATM 157 H UNK 0 2.172 -4.155 0.493 0.00 0.00 H+0 HETATM 158 H UNK 0 2.892 -4.416 -1.721 0.00 0.00 H+0 HETATM 159 H UNK 0 3.382 -2.743 -1.942 0.00 0.00 H+0 HETATM 160 H UNK 0 5.217 -3.068 -0.205 0.00 0.00 H+0 HETATM 161 H UNK 0 5.302 -4.003 -1.687 0.00 0.00 H+0 HETATM 162 H UNK 0 5.954 -5.236 0.317 0.00 0.00 H+0 HETATM 163 H UNK 0 4.247 -5.246 0.937 0.00 0.00 H+0 HETATM 164 H UNK 0 1.525 -6.098 -0.719 0.00 0.00 H+0 HETATM 165 H UNK 0 2.380 -6.481 0.818 0.00 0.00 H+0 HETATM 166 H UNK 0 1.563 -7.754 -0.099 0.00 0.00 H+0 HETATM 167 H UNK 0 2.105 -2.200 1.731 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 89 90 CONECT 4 3 5 91 92 CONECT 5 4 6 93 94 CONECT 6 5 7 95 96 CONECT 7 6 8 97 CONECT 8 7 9 98 CONECT 9 8 10 99 100 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 101 CONECT 13 12 14 81 102 CONECT 14 13 15 103 104 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 105 106 CONECT 19 18 20 107 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 31 108 CONECT 23 22 24 109 110 CONECT 24 23 25 111 112 CONECT 25 24 26 113 114 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 115 116 117 CONECT 30 28 CONECT 31 22 32 118 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 119 120 CONECT 35 34 36 121 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 122 CONECT 39 38 123 124 125 CONECT 40 38 41 126 CONECT 41 40 42 127 128 CONECT 42 41 43 51 129 CONECT 43 42 44 130 131 CONECT 44 43 45 132 133 CONECT 45 44 46 134 135 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 136 137 138 CONECT 50 48 CONECT 51 42 52 139 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 57 140 CONECT 55 54 56 141 142 CONECT 56 55 143 CONECT 57 54 58 144 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 64 145 CONECT 61 60 62 63 146 CONECT 62 61 147 148 149 CONECT 63 61 150 151 152 CONECT 64 60 65 153 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 154 155 CONECT 68 67 69 156 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 80 157 CONECT 72 71 73 158 159 CONECT 73 72 74 160 161 CONECT 74 73 75 162 163 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 79 CONECT 78 77 164 165 166 CONECT 79 77 CONECT 80 71 81 167 CONECT 81 80 82 13 CONECT 82 81 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 6 CONECT 96 6 CONECT 97 7 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 12 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 18 CONECT 106 18 CONECT 107 19 CONECT 108 22 CONECT 109 23 CONECT 110 23 CONECT 111 24 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 29 CONECT 116 29 CONECT 117 29 CONECT 118 31 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 38 CONECT 123 39 CONECT 124 39 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 43 CONECT 132 44 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 49 CONECT 137 49 CONECT 138 49 CONECT 139 51 CONECT 140 54 CONECT 141 55 CONECT 142 55 CONECT 143 56 CONECT 144 57 CONECT 145 60 CONECT 146 61 CONECT 147 62 CONECT 148 62 CONECT 149 62 CONECT 150 63 CONECT 151 63 CONECT 152 63 CONECT 153 64 CONECT 154 67 CONECT 155 67 CONECT 156 68 CONECT 157 71 CONECT 158 72 CONECT 159 72 CONECT 160 73 CONECT 161 73 CONECT 162 74 CONECT 163 74 CONECT 164 78 CONECT 165 78 CONECT 166 78 CONECT 167 80 MASTER 0 0 0 0 0 0 0 0 167 0 332 0 END SMILES for NP0022949 (Ferrocin A)[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])[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 NP0022949 (Ferrocin A)InChI=1S/C51H84N13O18.Fe/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68;/h13-14,31-32,36-40,45,52,65H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71);/q-3;+3/b14-13-;/t32-,36-,37-,38+,39-,40-,45+;/m0./s1 3D Structure for NP0022949 (Ferrocin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H84FeN13O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1223.1510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1222.54066 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | iron(3+) ion (3Z)-N-[(6S,12S,15S,18S,21R,27R,30S)-18-(hydroxymethyl)-12-methyl-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,15S,18S,21R,27R,30S)-18-(hydroxymethyl)-21-isopropyl-12-methyl-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](C)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/C51H84N13O18.Fe/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68;/h13-14,31-32,36-40,45,52,65H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71);/q-3;+3/b14-13-;/t32-,36?,37?,38?,39-,40-,45+;/m0./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GAPCDFHDLGNEMA-QKILJWLESA-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 | NPA015675 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444992 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587461 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
