Showing NP-Card for Adenylcyanocobamide (NP0084842)
| Record Information | ||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:28:24 UTC | |||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:28:24 UTC | |||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084842 | |||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||
| Common Name | Adenylcyanocobamide | |||||||||||||||||||||||||||||||||||||||
| Description | Adenylcyanocobamide is found in Aphanothece sacrum . | |||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084842 (Adenylcyanocobamide)
Mrv1652304292207282D
92103 0 0 0 0 999 V2000
17.7727 0.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6367 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5077 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1331 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0721 -0.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2011 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5757 -0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8942 0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4657 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6435 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1051 0.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4538 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6928 2.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0364 2.0666 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.2754 2.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6191 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8580 2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2017 1.7039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4406 2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7843 1.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1155 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3669 1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4040 2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3091 2.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3332 2.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6782 2.9186 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.2847 2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1588 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3765 3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0424 4.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7842 2.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7164 0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9061 -0.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2658 0.2338 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0
11.1159 0.1654 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
11.5595 0.8007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1070 0.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6068 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3855 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7831 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0925 -1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8721 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4907 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5767 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0769 2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5948 2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0765 2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7240 3.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9624 4.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 5.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3888 5.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2111 6.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9057 3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1312 3.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4760 2.0300 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
6.7524 2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1519 1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1117 1.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 1.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3822 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 -2.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 -1.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 0.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8298 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -1.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8834 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6736 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1433 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6435 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1302 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9606 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5149 2.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 -0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1368 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2103 0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5573 1.5579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0381 2.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
19 24 2 0 0 0 0
16 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 2 0 0 0 0
12 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
9 31 1 0 0 0 0
8 32 1 0 0 0 0
32 33 2 0 0 0 0
6 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 3 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
22 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
37 44 1 0 0 0 0
22 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
48 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
47 57 2 0 0 0 0
34 57 1 0 0 0 0
57 58 1 0 0 0 0
54 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 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
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
62 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
68 73 1 0 0 0 0
61 74 2 0 0 0 0
34 74 1 0 0 0 0
74 75 1 0 0 0 0
68 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
34 79 1 0 0 0 0
79 80 1 0 0 0 0
38 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 2 0 0 0 0
82 87 1 0 0 0 0
78 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 2 0 0 0 0
M CHG 4 26 -1 34 3 35 -1 57 -1
M RAD 3 33 2 74 2 79 2
M END
3D SDF for NP0084842 (Adenylcyanocobamide)
Mrv1652304292207282D
92103 0 0 0 0 999 V2000
17.7727 0.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6367 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5077 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1331 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0721 -0.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2011 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5757 -0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8942 0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4657 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6435 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1051 0.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4538 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6928 2.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0364 2.0666 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.2754 2.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6191 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8580 2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2017 1.7039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4406 2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7843 1.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1155 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3669 1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4040 2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3091 2.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3332 2.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6782 2.9186 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.2847 2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1588 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3765 3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0424 4.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7842 2.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7164 0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9061 -0.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2658 0.2338 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0
11.1159 0.1654 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
11.5595 0.8007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1070 0.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6068 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3855 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7831 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0925 -1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8721 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4907 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5767 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0769 2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5948 2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0765 2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7240 3.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9624 4.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 5.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5295 5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3888 5.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2111 6.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9057 3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1312 3.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4760 2.0300 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
6.7524 2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1519 1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1117 1.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 1.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3822 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 -2.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 -1.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 0.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8298 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -1.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8834 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6736 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1433 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1076 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6435 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1302 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9606 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5149 2.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 -0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1368 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2103 0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5573 1.5579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0381 2.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
19 24 2 0 0 0 0
16 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 2 0 0 0 0
12 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
9 31 1 0 0 0 0
8 32 1 0 0 0 0
32 33 2 0 0 0 0
6 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 3 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
22 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
37 44 1 0 0 0 0
22 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
48 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
47 57 2 0 0 0 0
34 57 1 0 0 0 0
57 58 1 0 0 0 0
54 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 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
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
62 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
68 73 1 0 0 0 0
61 74 2 0 0 0 0
34 74 1 0 0 0 0
74 75 1 0 0 0 0
68 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
34 79 1 0 0 0 0
79 80 1 0 0 0 0
38 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 2 0 0 0 0
82 87 1 0 0 0 0
78 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 2 0 0 0 0
M CHG 4 26 -1 34 3 35 -1 57 -1
M RAD 3 33 2 74 2 79 2
M END
> <DATABASE_ID>
NP0084842
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C1(C(CC(N)=O)(C)C2=C(C)C3=[N]4C(C5N6C7=C(C)C8=[N-]9C(C(C)(C)C8CCC(N)=O)=C(C)C1=[N]2[Co+3]469([C-]#N)[N]1=CN(C2=C1N=CN=C2N)C1OC(CO)C(OP([O-])(OC(C)CNC(CCC7(C)C5CC(N)=O)=O)=O)C1O)(C)C(C3CCC(N)=O)CC(N)=O)CCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C58H85N16O14P.CN.Co/c1-25(87-89(84,85)88-47-34(22-75)86-54(46(47)83)74-24-69-53-45(74)52(65)67-23-68-53)21-66-41(82)16-17-56(7)33(19-39(63)80)51-58(9)32(18-38(62)79)29(10-13-35(59)76)42(73-58)26(2)50-57(8,20-40(64)81)31(12-15-37(61)78)44(71-50)27(3)48-55(5,6)30(11-14-36(60)77)43(70-48)28(4)49(56)72-51;1-2;/h23-25,29-34,46-47,51,54,75,83H,10-22H2,1-9H3,(H17,59,60,61,62,63,64,65,66,67,68,70,72,76,77,78,79,80,81,82,84,85);;/q;-1;+3/p-2/b48-27-;;
> <INCHI_KEY>
JZYPJPGTGXPCJZ-KSWGEEJQSA-L
> <FORMULA>
C59H83CoN17O14P
> <MOLECULAR_WEIGHT>
1344.325
> <EXACT_MASS>
1343.537496
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
132.5316798788889
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_POLAR_SURFACE_AREA>
538.6299999999999
> <JCHEM_REFRACTIVITY>
346.9739000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084842 (Adenylcyanocobamide)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 N UNK 0 33.176 1.335 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 34.789 1.481 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 36.414 1.856 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 37.582 0.852 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 37.468 -0.794 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 35.842 -1.170 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 34.675 -0.166 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 35.269 1.255 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 34.469 2.571 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 32.935 2.697 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 31.930 1.151 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 32.580 4.196 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 31.160 4.791 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 29.935 3.858 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 28.514 4.452 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 27.289 3.519 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 25.868 4.114 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 24.643 3.181 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 23.222 3.775 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 21.997 2.842 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 20.749 3.303 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.352 2.504 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.421 4.153 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 22.977 5.400 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 26.755 5.102 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 29.266 5.448 0.000 0.00 0.00 O-1 HETATM 27 O UNK 0 30.398 5.577 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 33.896 4.996 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 34.303 6.646 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 35.546 7.663 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 35.064 3.992 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 36.804 1.129 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 37.158 -0.370 0.000 0.00 0.00 N+0 HETATM 34 Co UNK 0 19.163 0.436 0.000 0.00 0.00 Co+3 HETATM 35 C UNK 0 20.750 0.309 0.000 0.00 0.00 C-1 HETATM 36 N UNK 0 21.578 1.495 0.000 0.00 0.00 N+0 HETATM 37 N UNK 0 17.000 1.680 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 17.933 0.455 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.386 0.964 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.128 -0.791 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 20.706 -2.376 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 22.161 -3.145 0.000 0.00 0.00 N+0 HETATM 43 O UNK 0 19.583 -3.495 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 17.877 2.946 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.944 4.172 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.910 5.495 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.076 4.845 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.418 6.238 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.863 7.890 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.809 9.557 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.922 10.757 0.000 0.00 0.00 C+0 HETATM 52 N UNK 0 17.526 10.663 0.000 0.00 0.00 N+0 HETATM 53 O UNK 0 15.327 12.238 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 12.891 6.042 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 11.445 6.814 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.759 7.662 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 13.955 3.789 0.000 0.00 0.00 N-1 HETATM 58 C UNK 0 12.604 4.529 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 11.484 3.473 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.901 4.223 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 11.408 2.062 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 9.693 0.746 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.015 1.177 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 6.354 1.336 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 5.207 2.528 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 3.642 2.275 0.000 0.00 0.00 N+0 HETATM 67 O UNK 0 5.340 4.126 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 10.047 -0.753 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 8.653 -1.738 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.512 -2.971 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 7.623 -4.569 0.000 0.00 0.00 N+0 HETATM 72 O UNK 0 5.894 -3.026 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 10.284 -2.358 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 12.176 0.541 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 11.582 -0.880 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.749 -1.884 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 12.786 -3.521 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 14.716 -2.155 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 16.191 -2.597 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 17.068 -1.331 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 17.001 0.117 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 16.135 -0.106 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 15.176 1.466 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 14.860 2.912 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 13.347 2.865 0.000 0.00 0.00 N+0 HETATM 86 O UNK 0 15.894 4.261 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 14.681 -0.615 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 13.322 0.084 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 13.459 1.718 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 12.137 3.038 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 10.374 2.908 0.000 0.00 0.00 N+0 HETATM 92 O UNK 0 11.271 4.629 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 33 CONECT 7 6 2 8 CONECT 8 7 9 32 CONECT 9 8 10 31 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 28 CONECT 13 12 14 CONECT 14 13 15 26 27 CONECT 15 14 16 CONECT 16 15 17 25 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 39 44 CONECT 23 22 CONECT 24 19 CONECT 25 16 CONECT 26 14 CONECT 27 14 CONECT 28 12 29 31 CONECT 29 28 30 CONECT 30 29 CONECT 31 28 9 CONECT 32 8 33 CONECT 33 32 6 34 CONECT 34 33 35 37 57 CONECT 34 74 79 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 44 CONECT 38 37 39 80 CONECT 39 38 22 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 37 22 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 57 CONECT 48 47 49 54 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 48 55 56 58 CONECT 55 54 CONECT 56 54 CONECT 57 47 34 58 CONECT 58 57 54 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 74 CONECT 62 61 63 68 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 62 69 73 75 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 CONECT 73 68 CONECT 74 61 34 75 CONECT 75 74 68 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 87 CONECT 79 78 34 80 CONECT 80 79 38 81 82 CONECT 81 80 CONECT 82 80 83 87 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 82 78 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 MASTER 0 0 0 0 0 0 0 0 92 0 206 0 END SMILES for NP0084842 (Adenylcyanocobamide)C1(C(CC(N)=O)(C)C2=C(C)C3=[N]4C(C5N6C7=C(C)C8=[N-]9C(C(C)(C)C8CCC(N)=O)=C(C)C1=[N]2[Co+3]469([C-]#N)[N]1=CN(C2=C1N=CN=C2N)C1OC(CO)C(OP([O-])(OC(C)CNC(CCC7(C)C5CC(N)=O)=O)=O)C1O)(C)C(C3CCC(N)=O)CC(N)=O)CCC(N)=O INCHI for NP0084842 (Adenylcyanocobamide)InChI=1S/C58H85N16O14P.CN.Co/c1-25(87-89(84,85)88-47-34(22-75)86-54(46(47)83)74-24-69-53-45(74)52(65)67-23-68-53)21-66-41(82)16-17-56(7)33(19-39(63)80)51-58(9)32(18-38(62)79)29(10-13-35(59)76)42(73-58)26(2)50-57(8,20-40(64)81)31(12-15-37(61)78)44(71-50)27(3)48-55(5,6)30(11-14-36(60)77)43(70-48)28(4)49(56)72-51;1-2;/h23-25,29-34,46-47,51,54,75,83H,10-22H2,1-9H3,(H17,59,60,61,62,63,64,65,66,67,68,70,72,76,77,78,79,80,81,82,84,85);;/q;-1;+3/p-2/b48-27-;; 3D Structure for NP0084842 (Adenylcyanocobamide) | |||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H83CoN17O14P | |||||||||||||||||||||||||||||||||||||||
| Average Mass | 1344.3250 Da | |||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1343.53750 Da | |||||||||||||||||||||||||||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||||||||||||||||||||||||||
| Traditional Name | Not Available | |||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||
| SMILES | C1(C(CC(N)=O)(C)C2=C(C)C3=[N]4C(C5N6C7=C(C)C8=[N-]9C(C(C)(C)C8CCC(N)=O)=C(C)C1=[N]2[Co+3]469([C-]#N)[N]1=CN(C2=C1N=CN=C2N)C1OC(CO)C(OP([O-])(OC(C)CNC(CCC7(C)C5CC(N)=O)=O)=O)C1O)(C)C(C3CCC(N)=O)CC(N)=O)CCC(N)=O | |||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H85N16O14P.CN.Co/c1-25(87-89(84,85)88-47-34(22-75)86-54(46(47)83)74-24-69-53-45(74)52(65)67-23-68-53)21-66-41(82)16-17-56(7)33(19-39(63)80)51-58(9)32(18-38(62)79)29(10-13-35(59)76)42(73-58)26(2)50-57(8,20-40(64)81)31(12-15-37(61)78)44(71-50)27(3)48-55(5,6)30(11-14-36(60)77)43(70-48)28(4)49(56)72-51;1-2;/h23-25,29-34,46-47,51,54,75,83H,10-22H2,1-9H3,(H17,59,60,61,62,63,64,65,66,67,68,70,72,76,77,78,79,80,81,82,84,85);;/q;-1;+3/p-2/b48-27-;; | |||||||||||||||||||||||||||||||||||||||
| InChI Key | JZYPJPGTGXPCJZ-KSWGEEJQSA-L | |||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||
