Showing NP-Card for Lobophorin B (NP0010020)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:40:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lobophorin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lobophorin B is found in Streptomyces sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010020 (Lobophorin B)
Mrv1652307012121303D
174182 0 0 0 0 999 V2000
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M CHG 2 82 1 84 -1
M END
3D MOL for NP0010020 (Lobophorin B)
RDKit 3D
174182 0 0 0 0 0 0 0 0999 V2000
-13.2733 -4.5642 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5344 -3.3691 -1.0685 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7201 -3.5384 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9094 -2.9206 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7637 -1.8254 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0232 -2.1619 0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4109 -1.2284 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8020 -1.5229 2.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8069 -2.6620 3.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7752 -1.7289 1.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8423 -2.4817 1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0536 -1.8024 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1372 -2.4980 0.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0564 -2.3607 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9174 -1.9634 -0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6646 -2.6587 1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4288 -3.8121 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 -2.4981 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5365 0.8109 -2.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4561 0.3899 -3.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 2.3176 -2.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0335 2.8214 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 2.7638 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 2.8126 0.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6437 3.5766 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 3.4543 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 3.8283 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 3.6782 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 4.6744 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 5.5144 -1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 4.4041 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0661 2.9295 0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2372 2.5078 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7319 2.6050 -0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2495 4.0031 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5034 1.7191 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7071 1.0230 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3662 0.2328 0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1372 1.5736 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9498 2.2837 1.7899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3181 1.5725 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 0.3218 2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -0.4564 4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 3.0032 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 2.4845 2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4633 -3.5314 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5098 -4.0219 -0.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6905 -3.1172 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0522 -5.3241 -1.1155 N 0 0 0 0 0 4 0 0 0 0 0 0
-6.9167 -5.5401 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 -6.3238 -0.2220 O 0 0 0 0 0 1 0 0 0 0 0 0
-14.1762 -3.9773 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9847 -5.2188 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4933 -5.2279 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9338 -2.5213 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6012 -0.4355 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2242 -0.3073 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 1.2689 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 1.2546 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -0.4345 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 0.5633 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 3.0351 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 2.4868 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 5.0928 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 5.4093 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 3.6291 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 4.9478 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 6.1909 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 5.8644 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 4.9316 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 5.8985 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 4.1126 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 4.6585 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8516 2.8624 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 1.9523 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 0.4411 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 -0.1130 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 0.6217 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3567 -0.7215 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2114 -1.6747 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9219 -2.9650 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -4.3583 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9092 -2.6791 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4531 -3.7625 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0605 -3.2161 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2502 -0.1841 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7466 -1.3760 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1768 -0.6732 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6814 -2.8174 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0979 -0.7348 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8534 -2.4584 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9835 -0.8267 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2878 -1.5815 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0263 -3.5735 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3304 -1.2920 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4451 -2.6087 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9020 -3.0440 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 -1.7421 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 -4.0109 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0047 -3.6588 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 -4.7589 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 0.4793 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 0.0260 -4.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 2.7380 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6578 2.5482 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0088 3.9339 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4630 2.4993 -3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 4.2703 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 2.8207 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 4.2022 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 3.7461 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7778 3.2413 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9553 1.4904 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8379 2.1956 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3001 3.9414 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3836 4.4731 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6869 4.5884 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4551 0.4864 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4155 1.8648 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8210 -0.3709 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6762 0.9375 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 3.1627 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 2.0604 3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 -1.0461 4.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 -1.1805 4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5815 0.2446 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3302 -4.3008 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3825 -3.6311 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1289 -2.1471 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6906 -2.9895 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
37 49 1 0
49 50 1 0
49 51 1 0
31 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
21 57 1 0
57 58 1 1
57 59 1 0
59 60 1 0
59 61 2 0
61 62 1 0
62 63 2 0
62 64 1 0
65 64 1 6
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
69 72 2 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
65 77 1 0
77 78 2 0
10 79 1 0
79 80 1 0
80 81 1 0
80 82 1 6
82 83 2 0
82 84 1 0
80 6 1 0
75 12 1 0
57 17 1 0
77 61 1 0
27 20 1 0
56 29 1 0
73 65 1 0
51 33 1 0
48 39 1 0
1 85 1 0
1 86 1 0
1 87 1 0
5 88 1 0
6 89 1 1
7 90 1 1
8 91 1 0
8 92 1 0
8 93 1 0
10 94 1 6
12 95 1 6
13 96 1 0
13 97 1 0
14 98 1 0
16 99 1 0
16100 1 0
16101 1 0
17102 1 1
18103 1 0
19104 1 0
20105 1 1
21106 1 6
22107 1 1
23108 1 0
23109 1 0
23110 1 0
24111 1 0
24112 1 0
25113 1 6
26114 1 0
26115 1 0
26116 1 0
27117 1 6
29118 1 6
30119 1 0
30120 1 0
31121 1 1
33122 1 1
34123 1 0
34124 1 0
35125 1 1
36126 1 0
37127 1 1
39128 1 1
40129 1 0
40130 1 0
41131 1 1
42132 1 0
43133 1 6
45134 1 0
45135 1 0
45136 1 0
46137 1 1
47138 1 0
47139 1 0
47140 1 0
49141 1 1
50142 1 0
50143 1 0
50144 1 0
52145 1 6
53146 1 0
54147 1 6
55148 1 0
55149 1 0
55150 1 0
58151 1 0
58152 1 0
58153 1 0
60154 1 0
66155 1 0
66156 1 0
67157 1 6
68158 1 0
68159 1 0
68160 1 0
70161 1 0
70162 1 0
71163 1 0
72164 1 0
73165 1 1
74166 1 0
76167 1 0
76168 1 0
76169 1 0
79170 1 0
79171 1 0
81172 1 0
81173 1 0
81174 1 0
M CHG 2 82 1 84 -1
M END
3D SDF for NP0010020 (Lobophorin B)
Mrv1652307012121303D
174182 0 0 0 0 999 V2000
-13.2733 -4.5642 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1708 -3.7182 -1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0499 -4.2993 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0646 -5.5480 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9101 -3.5450 -0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7870 -4.2071 0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6047 -3.6569 1.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0165 -3.5937 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1126 -2.3813 1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8812 -2.2112 0.9390 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0100 -1.7332 1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5984 -0.3837 1.6461 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0788 -0.5116 1.3922 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8206 -0.1241 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 0.5400 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 0.3801 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 1.3431 0.4131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5972 0.6488 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 1.1828 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 2.6487 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5668 3.1209 -0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4617 4.5419 -1.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3480 4.6298 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 5.3215 -0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9929 4.6000 -0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6648 4.8601 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 3.0931 -0.6974 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0327 2.5931 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 1.9856 -1.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2148 0.6047 -0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4851 0.1563 -1.2292 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6151 -1.1960 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8159 -1.6539 -0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6496 -2.3753 -1.7566 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5344 -3.3691 -1.0685 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7201 -3.5384 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9094 -2.9206 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7637 -1.8254 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0232 -2.1619 0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4109 -1.2284 1.9408 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8020 -1.5229 2.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8069 -2.6620 3.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7752 -1.7289 1.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8423 -2.4817 1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0536 -1.8024 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1372 -2.4980 0.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0564 -2.3607 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9174 -1.9634 -0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6646 -2.6587 1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4288 -3.8121 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 -2.4981 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5365 0.8109 -2.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4561 0.3899 -3.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 2.3176 -2.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0335 2.8214 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 2.7638 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 2.8126 0.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6437 3.5766 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 3.4543 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 3.8283 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 3.6782 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 4.6744 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 5.5144 -1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 4.4041 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0661 2.9295 0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2372 2.5078 -0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7319 2.6050 -0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2495 4.0031 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5034 1.7191 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7071 1.0230 -0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3662 0.2328 0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1372 1.5736 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9498 2.2837 1.7899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3181 1.5725 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 0.3218 2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -0.4564 4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 3.0032 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 2.4845 2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4633 -3.5314 0.3643 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5098 -4.0219 -0.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6905 -3.1172 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0522 -5.3241 -1.1155 N 0 3 0 0 0 4 0 0 0 0 0 0
-6.9167 -5.5401 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 -6.3238 -0.2220 O 0 5 0 0 0 1 0 0 0 0 0 0
-14.1762 -3.9773 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9847 -5.2188 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4933 -5.2279 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9338 -2.5213 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9750 -5.2987 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0565 -4.3613 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5903 -4.4886 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9603 -3.3419 3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5462 -2.7235 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1211 -1.4845 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 -0.1299 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 -1.6056 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 -0.0430 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6012 -0.4355 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 -0.0939 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -0.3073 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 1.2689 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 1.2546 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -0.4345 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 0.5633 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 3.0351 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 2.4868 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 5.0928 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 5.4093 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 3.6291 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 4.9478 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 6.1909 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 5.8644 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 4.9316 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 5.8985 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 4.1126 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 4.6585 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8516 2.8624 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 1.9523 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 0.4411 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 -0.1130 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 0.6217 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3567 -0.7215 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2114 -1.6747 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9219 -2.9650 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0095 -4.3583 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9092 -2.6791 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4531 -3.7625 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0605 -3.2161 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2502 -0.1841 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7466 -1.3760 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1768 -0.6732 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6814 -2.8174 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0979 -0.7348 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8534 -2.4584 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9835 -0.8267 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2878 -1.5815 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0263 -3.5735 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3304 -1.2920 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4451 -2.6087 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9020 -3.0440 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 -1.7421 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 -4.0109 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0047 -3.6588 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 -4.7589 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4584 0.4793 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 0.0260 -4.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 2.7380 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6578 2.5482 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0088 3.9339 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4630 2.4993 -3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 4.2703 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 2.8207 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 4.2022 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 3.7461 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7778 3.2413 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9553 1.4904 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8379 2.1956 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3001 3.9414 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3836 4.4731 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6869 4.5884 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4551 0.4864 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4155 1.8648 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8210 -0.3709 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6762 0.9375 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4695 3.1627 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 2.0604 3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 -1.0461 4.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 -1.1805 4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5815 0.2446 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5115 -3.4874 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3302 -4.3008 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3825 -3.6311 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1289 -2.1471 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6906 -2.9895 -2.2550 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
37 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
31 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
21 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
65 64 1 6 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
69 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
65 77 1 0 0 0 0
77 78 2 0 0 0 0
10 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 6 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
80 6 1 0 0 0 0
75 12 1 0 0 0 0
57 17 1 0 0 0 0
77 61 1 0 0 0 0
27 20 1 0 0 0 0
56 29 1 0 0 0 0
73 65 1 0 0 0 0
51 33 1 0 0 0 0
48 39 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
5 88 1 0 0 0 0
6 89 1 1 0 0 0
7 90 1 1 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
10 94 1 6 0 0 0
12 95 1 6 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
14 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
16101 1 0 0 0 0
17102 1 1 0 0 0
18103 1 0 0 0 0
19104 1 0 0 0 0
20105 1 1 0 0 0
21106 1 6 0 0 0
22107 1 1 0 0 0
23108 1 0 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 6 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 6 0 0 0
29118 1 6 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 1 0 0 0
33122 1 1 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
35125 1 1 0 0 0
36126 1 0 0 0 0
37127 1 1 0 0 0
39128 1 1 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 1 0 0 0
42132 1 0 0 0 0
43133 1 6 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 1 0 0 0
47138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
49141 1 1 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
52145 1 6 0 0 0
53146 1 0 0 0 0
54147 1 6 0 0 0
55148 1 0 0 0 0
55149 1 0 0 0 0
55150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
60154 1 0 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 6 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
68160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
72164 1 0 0 0 0
73165 1 1 0 0 0
74166 1 0 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
81172 1 0 0 0 0
81173 1 0 0 0 0
81174 1 0 0 0 0
M CHG 2 82 1 84 -1
M END
> <DATABASE_ID>
NP0010020
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@]3(C2=O)C([H])([H])[C@@]([H])(C(=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])[H])[C@@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]2([H])C([H])=C([H])[C@@]3([H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H90N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26H2,1-13H3,(H,62,71)/b27-14-,28-19-,55-48-/t29-,30-,31+,32+,33+,34+,35+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,49+,50+,51-,52+,53+,54-,59-,60+,61-/m1/s1
> <INCHI_KEY>
OQCJHHCTOPGJEH-UKICLJSKSA-N
> <FORMULA>
C61H90N2O21
> <MOLECULAR_WEIGHT>
1187.384
> <EXACT_MASS>
1186.603607926
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
128.2164710762781
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R,6R)-6-{[(1R,3S,6S,7Z,9R,11Z,13R,16R,17R,18R,20R,21S,22R,23Z)-23-hydroxy-17-{[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
3.43
> <JCHEM_LOGP>
6.051464914333335
> <ALOGPS_LOGS>
-5.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.8825912021615
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5103113455752566
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8289979229698576
> <JCHEM_POLAR_SURFACE_AREA>
309.05999999999995
> <JCHEM_REFRACTIVITY>
300.127
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,6R)-6-{[(1R,3S,6S,7Z,9R,11Z,13R,16R,17R,18R,20R,21S,22R,23Z)-23-hydroxy-17-{[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010020 (Lobophorin B)
RDKit 3D
174182 0 0 0 0 0 0 0 0999 V2000
-13.2733 -4.5642 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1708 -3.7182 -1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0499 -4.2993 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0646 -5.5480 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9101 -3.5450 -0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7870 -4.2071 0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6047 -3.6569 1.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0165 -3.5937 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1126 -2.3813 1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8812 -2.2112 0.9390 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0100 -1.7332 1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5984 -0.3837 1.6461 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0788 -0.5116 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 -0.1241 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 0.5400 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 0.3801 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 1.3431 0.4131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5972 0.6488 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 1.1828 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 2.6487 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5668 3.1209 -0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4617 4.5419 -1.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3480 4.6298 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 5.3215 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 4.6000 -0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6648 4.8601 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 3.0931 -0.6974 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0327 2.5931 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 1.9856 -1.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2148 0.6047 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 0.1563 -1.2292 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6151 -1.1960 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8159 -1.6539 -0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6496 -2.3753 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5344 -3.3691 -1.0685 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7201 -3.5384 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9094 -2.9206 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7637 -1.8254 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0232 -2.1619 0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4109 -1.2284 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8020 -1.5229 2.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8069 -2.6620 3.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7752 -1.7289 1.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8423 -2.4817 1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0536 -1.8024 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1372 -2.4980 0.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0564 -2.3607 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9174 -1.9634 -0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6646 -2.6587 1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4288 -3.8121 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 -2.4981 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5365 0.8109 -2.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4561 0.3899 -3.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 2.3176 -2.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0335 2.8214 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 2.7638 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 2.8126 0.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6437 3.5766 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 3.4543 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 3.8283 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 3.6782 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 4.6744 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 5.5144 -1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 4.4041 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0661 2.9295 0.8181 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2372 2.5078 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7319 2.6050 -0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2495 4.0031 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5034 1.7191 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7071 1.0230 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3662 0.2328 0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1372 1.5736 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9498 2.2837 1.7899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3181 1.5725 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 0.3218 2.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -0.4564 4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 3.0032 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 2.4845 2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4633 -3.5314 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5098 -4.0219 -0.6008 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6905 -3.1172 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0522 -5.3241 -1.1155 N 0 0 0 0 0 4 0 0 0 0 0 0
-6.9167 -5.5401 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 -6.3238 -0.2220 O 0 0 0 0 0 1 0 0 0 0 0 0
-14.1762 -3.9773 -1.9638 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 2 0
3 5 1 0
5 6 1 0
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9 10 1 0
10 11 1 0
11 12 1 0
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14 15 2 0
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17 18 1 0
18 19 2 0
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20 21 1 0
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29 30 1 0
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31 32 1 0
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38 39 1 0
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40 41 1 0
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43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
37 49 1 0
49 50 1 0
49 51 1 0
31 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
21 57 1 0
57 58 1 1
57 59 1 0
59 60 1 0
59 61 2 0
61 62 1 0
62 63 2 0
62 64 1 0
65 64 1 6
65 66 1 0
66 67 1 0
67 68 1 0
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69 70 1 0
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72 73 1 0
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65 77 1 0
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10 79 1 0
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27 20 1 0
56 29 1 0
73 65 1 0
51 33 1 0
48 39 1 0
1 85 1 0
1 86 1 0
1 87 1 0
5 88 1 0
6 89 1 1
7 90 1 1
8 91 1 0
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10 94 1 6
12 95 1 6
13 96 1 0
13 97 1 0
14 98 1 0
16 99 1 0
16100 1 0
16101 1 0
17102 1 1
18103 1 0
19104 1 0
20105 1 1
21106 1 6
22107 1 1
23108 1 0
23109 1 0
23110 1 0
24111 1 0
24112 1 0
25113 1 6
26114 1 0
26115 1 0
26116 1 0
27117 1 6
29118 1 6
30119 1 0
30120 1 0
31121 1 1
33122 1 1
34123 1 0
34124 1 0
35125 1 1
36126 1 0
37127 1 1
39128 1 1
40129 1 0
40130 1 0
41131 1 1
42132 1 0
43133 1 6
45134 1 0
45135 1 0
45136 1 0
46137 1 1
47138 1 0
47139 1 0
47140 1 0
49141 1 1
50142 1 0
50143 1 0
50144 1 0
52145 1 6
53146 1 0
54147 1 6
55148 1 0
55149 1 0
55150 1 0
58151 1 0
58152 1 0
58153 1 0
60154 1 0
66155 1 0
66156 1 0
67157 1 6
68158 1 0
68159 1 0
68160 1 0
70161 1 0
70162 1 0
71163 1 0
72164 1 0
73165 1 1
74166 1 0
76167 1 0
76168 1 0
76169 1 0
79170 1 0
79171 1 0
81172 1 0
81173 1 0
81174 1 0
M CHG 2 82 1 84 -1
M END
PDB for NP0010020 (Lobophorin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -13.273 -4.564 -1.715 0.00 0.00 C+0 HETATM 2 O UNK 0 -12.171 -3.718 -1.395 0.00 0.00 O+0 HETATM 3 C UNK 0 -11.050 -4.299 -0.798 0.00 0.00 C+0 HETATM 4 O UNK 0 -11.065 -5.548 -0.572 0.00 0.00 O+0 HETATM 5 N UNK 0 -9.910 -3.545 -0.442 0.00 0.00 N+0 HETATM 6 C UNK 0 -8.787 -4.207 0.170 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.605 -3.657 1.558 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.017 -3.594 2.160 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.113 -2.381 1.610 0.00 0.00 O+0 HETATM 10 C UNK 0 -6.881 -2.211 0.939 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.010 -1.733 1.882 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.598 -0.384 1.646 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.079 -0.512 1.392 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.821 -0.124 0.025 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.773 0.540 -0.458 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.491 0.380 -1.899 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.948 1.343 0.413 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.597 0.649 0.374 0.00 0.00 C+0 HETATM 19 C UNK 0 0.557 1.183 0.227 0.00 0.00 C+0 HETATM 20 C UNK 0 0.685 2.649 0.069 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.567 3.121 -0.633 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.462 4.542 -1.099 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.348 4.630 -2.621 0.00 0.00 C+0 HETATM 24 C UNK 0 0.711 5.322 -0.561 0.00 0.00 C+0 HETATM 25 C UNK 0 1.993 4.600 -0.536 0.00 0.00 C+0 HETATM 26 C UNK 0 2.665 4.860 0.815 0.00 0.00 C+0 HETATM 27 C UNK 0 1.874 3.093 -0.697 0.00 0.00 C+0 HETATM 28 O UNK 0 3.033 2.593 -0.116 0.00 0.00 O+0 HETATM 29 C UNK 0 3.871 1.986 -1.001 0.00 0.00 C+0 HETATM 30 C UNK 0 4.215 0.605 -0.597 0.00 0.00 C+0 HETATM 31 C UNK 0 5.485 0.156 -1.229 0.00 0.00 C+0 HETATM 32 O UNK 0 5.615 -1.196 -1.284 0.00 0.00 O+0 HETATM 33 C UNK 0 6.816 -1.654 -0.729 0.00 0.00 C+0 HETATM 34 C UNK 0 7.650 -2.375 -1.757 0.00 0.00 C+0 HETATM 35 C UNK 0 8.534 -3.369 -1.069 0.00 0.00 C+0 HETATM 36 O UNK 0 9.720 -3.538 -1.782 0.00 0.00 O+0 HETATM 37 C UNK 0 8.909 -2.921 0.336 0.00 0.00 C+0 HETATM 38 O UNK 0 9.764 -1.825 0.304 0.00 0.00 O+0 HETATM 39 C UNK 0 11.023 -2.162 0.833 0.00 0.00 C+0 HETATM 40 C UNK 0 11.411 -1.228 1.941 0.00 0.00 C+0 HETATM 41 C UNK 0 12.802 -1.523 2.398 0.00 0.00 C+0 HETATM 42 O UNK 0 12.807 -2.662 3.183 0.00 0.00 O+0 HETATM 43 C UNK 0 13.775 -1.729 1.269 0.00 0.00 C+0 HETATM 44 O UNK 0 14.842 -2.482 1.739 0.00 0.00 O+0 HETATM 45 C UNK 0 16.054 -1.802 1.599 0.00 0.00 C+0 HETATM 46 C UNK 0 13.137 -2.498 0.128 0.00 0.00 C+0 HETATM 47 C UNK 0 14.056 -2.361 -1.093 0.00 0.00 C+0 HETATM 48 O UNK 0 11.917 -1.963 -0.232 0.00 0.00 O+0 HETATM 49 C UNK 0 7.665 -2.659 1.157 0.00 0.00 C+0 HETATM 50 C UNK 0 7.429 -3.812 2.085 0.00 0.00 C+0 HETATM 51 O UNK 0 6.550 -2.498 0.317 0.00 0.00 O+0 HETATM 52 C UNK 0 5.537 0.811 -2.607 0.00 0.00 C+0 HETATM 53 O UNK 0 4.456 0.390 -3.371 0.00 0.00 O+0 HETATM 54 C UNK 0 5.617 2.318 -2.474 0.00 0.00 C+0 HETATM 55 C UNK 0 7.034 2.821 -2.600 0.00 0.00 C+0 HETATM 56 O UNK 0 5.000 2.764 -1.310 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.813 2.813 0.135 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.644 3.577 1.480 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.988 3.454 -0.492 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.866 3.828 -1.860 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.093 3.678 0.154 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.159 4.674 -0.224 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.153 5.514 -1.153 0.00 0.00 O+0 HETATM 64 O UNK 0 -6.163 4.404 0.760 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.066 2.930 0.818 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.237 2.508 -0.587 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.732 2.605 -0.891 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.249 4.003 -0.907 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.503 1.719 0.018 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.707 1.023 -0.556 0.00 0.00 C+0 HETATM 71 O UNK 0 -10.366 0.233 0.351 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.137 1.574 1.256 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.950 2.284 1.790 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.318 1.573 2.920 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.933 0.322 2.870 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.820 -0.456 4.173 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.594 3.003 1.284 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.411 2.485 2.404 0.00 0.00 O+0 HETATM 79 C UNK 0 -6.463 -3.531 0.364 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.510 -4.022 -0.601 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.691 -3.117 -1.791 0.00 0.00 C+0 HETATM 82 N UNK 0 -7.052 -5.324 -1.115 0.00 0.00 N+1 HETATM 83 O UNK 0 -6.917 -5.540 -2.333 0.00 0.00 O+0 HETATM 84 O UNK 0 -6.769 -6.324 -0.222 0.00 0.00 O-1 HETATM 85 H UNK 0 -14.176 -3.977 -1.964 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.985 -5.219 -2.567 0.00 0.00 H+0 HETATM 87 H UNK 0 -13.493 -5.228 -0.846 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.934 -2.521 -0.644 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.975 -5.299 0.290 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.056 -4.361 2.235 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.590 -4.489 1.921 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.960 -3.342 3.238 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.546 -2.724 1.671 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.121 -1.484 0.126 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.139 -0.130 0.750 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.762 -1.606 1.466 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.599 -0.043 2.222 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.601 -0.436 -0.705 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.459 -0.094 -1.949 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.224 -0.307 -2.415 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.429 1.269 -2.499 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.186 1.255 1.500 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.659 -0.435 0.493 0.00 0.00 H+0 HETATM 104 H UNK 0 1.445 0.563 0.219 0.00 0.00 H+0 HETATM 105 H UNK 0 0.813 3.035 1.098 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.616 2.487 -1.561 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.351 5.093 -0.729 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.992 5.409 -3.058 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.447 3.629 -3.107 0.00 0.00 H+0 HETATM 110 H UNK 0 0.696 4.948 -2.928 0.00 0.00 H+0 HETATM 111 H UNK 0 0.860 6.191 -1.279 0.00 0.00 H+0 HETATM 112 H UNK 0 0.464 5.864 0.377 0.00 0.00 H+0 HETATM 113 H UNK 0 2.732 4.932 -1.294 0.00 0.00 H+0 HETATM 114 H UNK 0 2.974 5.899 0.935 0.00 0.00 H+0 HETATM 115 H UNK 0 3.477 4.113 0.975 0.00 0.00 H+0 HETATM 116 H UNK 0 1.934 4.659 1.655 0.00 0.00 H+0 HETATM 117 H UNK 0 1.852 2.862 -1.794 0.00 0.00 H+0 HETATM 118 H UNK 0 3.332 1.952 -1.996 0.00 0.00 H+0 HETATM 119 H UNK 0 4.265 0.441 0.500 0.00 0.00 H+0 HETATM 120 H UNK 0 3.414 -0.113 -0.949 0.00 0.00 H+0 HETATM 121 H UNK 0 6.350 0.622 -0.667 0.00 0.00 H+0 HETATM 122 H UNK 0 7.357 -0.722 -0.395 0.00 0.00 H+0 HETATM 123 H UNK 0 8.211 -1.675 -2.410 0.00 0.00 H+0 HETATM 124 H UNK 0 6.922 -2.965 -2.386 0.00 0.00 H+0 HETATM 125 H UNK 0 8.009 -4.358 -0.951 0.00 0.00 H+0 HETATM 126 H UNK 0 9.909 -2.679 -2.230 0.00 0.00 H+0 HETATM 127 H UNK 0 9.453 -3.763 0.795 0.00 0.00 H+0 HETATM 128 H UNK 0 11.060 -3.216 1.156 0.00 0.00 H+0 HETATM 129 H UNK 0 11.250 -0.184 1.630 0.00 0.00 H+0 HETATM 130 H UNK 0 10.747 -1.376 2.843 0.00 0.00 H+0 HETATM 131 H UNK 0 13.177 -0.673 3.041 0.00 0.00 H+0 HETATM 132 H UNK 0 13.681 -2.817 3.625 0.00 0.00 H+0 HETATM 133 H UNK 0 14.098 -0.735 0.872 0.00 0.00 H+0 HETATM 134 H UNK 0 16.853 -2.458 1.991 0.00 0.00 H+0 HETATM 135 H UNK 0 15.983 -0.827 2.136 0.00 0.00 H+0 HETATM 136 H UNK 0 16.288 -1.581 0.546 0.00 0.00 H+0 HETATM 137 H UNK 0 13.026 -3.574 0.365 0.00 0.00 H+0 HETATM 138 H UNK 0 14.330 -1.292 -1.201 0.00 0.00 H+0 HETATM 139 H UNK 0 13.445 -2.609 -1.983 0.00 0.00 H+0 HETATM 140 H UNK 0 14.902 -3.044 -1.054 0.00 0.00 H+0 HETATM 141 H UNK 0 7.777 -1.742 1.734 0.00 0.00 H+0 HETATM 142 H UNK 0 6.359 -4.011 2.280 0.00 0.00 H+0 HETATM 143 H UNK 0 8.005 -3.659 3.045 0.00 0.00 H+0 HETATM 144 H UNK 0 7.859 -4.759 1.662 0.00 0.00 H+0 HETATM 145 H UNK 0 6.458 0.479 -3.120 0.00 0.00 H+0 HETATM 146 H UNK 0 4.724 0.026 -4.251 0.00 0.00 H+0 HETATM 147 H UNK 0 5.044 2.738 -3.319 0.00 0.00 H+0 HETATM 148 H UNK 0 7.658 2.548 -1.725 0.00 0.00 H+0 HETATM 149 H UNK 0 7.009 3.934 -2.611 0.00 0.00 H+0 HETATM 150 H UNK 0 7.463 2.499 -3.550 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.490 4.270 1.656 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.532 2.821 2.276 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.760 4.202 1.506 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.671 3.746 -2.475 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.778 3.241 -1.287 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.955 1.490 -0.831 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.838 2.196 -1.917 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.300 3.941 -1.323 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.384 4.473 0.078 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.687 4.588 -1.638 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.455 0.486 -1.485 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.415 1.865 -0.810 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.821 -0.371 0.879 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.676 0.938 1.941 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.470 3.163 2.318 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.128 2.060 3.903 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.736 -1.046 4.341 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.985 -1.181 4.089 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.582 0.245 4.979 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.511 -3.487 -0.185 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.330 -4.301 1.151 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.383 -3.631 -2.494 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.129 -2.147 -1.556 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.691 -2.990 -2.255 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 88 CONECT 6 5 7 80 89 CONECT 7 6 8 9 90 CONECT 8 7 91 92 93 CONECT 9 7 10 CONECT 10 9 11 79 94 CONECT 11 10 12 CONECT 12 11 13 75 95 CONECT 13 12 14 96 97 CONECT 14 13 15 98 CONECT 15 14 16 17 CONECT 16 15 99 100 101 CONECT 17 15 18 57 102 CONECT 18 17 19 103 CONECT 19 18 20 104 CONECT 20 19 21 27 105 CONECT 21 20 22 57 106 CONECT 22 21 23 24 107 CONECT 23 22 108 109 110 CONECT 24 22 25 111 112 CONECT 25 24 26 27 113 CONECT 26 25 114 115 116 CONECT 27 25 28 20 117 CONECT 28 27 29 CONECT 29 28 30 56 118 CONECT 30 29 31 119 120 CONECT 31 30 32 52 121 CONECT 32 31 33 CONECT 33 32 34 51 122 CONECT 34 33 35 123 124 CONECT 35 34 36 37 125 CONECT 36 35 126 CONECT 37 35 38 49 127 CONECT 38 37 39 CONECT 39 38 40 48 128 CONECT 40 39 41 129 130 CONECT 41 40 42 43 131 CONECT 42 41 132 CONECT 43 41 44 46 133 CONECT 44 43 45 CONECT 45 44 134 135 136 CONECT 46 43 47 48 137 CONECT 47 46 138 139 140 CONECT 48 46 39 CONECT 49 37 50 51 141 CONECT 50 49 142 143 144 CONECT 51 49 33 CONECT 52 31 53 54 145 CONECT 53 52 146 CONECT 54 52 55 56 147 CONECT 55 54 148 149 150 CONECT 56 54 29 CONECT 57 21 58 59 17 CONECT 58 57 151 152 153 CONECT 59 57 60 61 CONECT 60 59 154 CONECT 61 59 62 77 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 77 73 CONECT 66 65 67 155 156 CONECT 67 66 68 69 157 CONECT 68 67 158 159 160 CONECT 69 67 70 72 CONECT 70 69 71 161 162 CONECT 71 70 163 CONECT 72 69 73 164 CONECT 73 72 74 65 165 CONECT 74 73 75 166 CONECT 75 74 76 12 CONECT 76 75 167 168 169 CONECT 77 65 78 61 CONECT 78 77 CONECT 79 10 80 170 171 CONECT 80 79 81 82 6 CONECT 81 80 172 173 174 CONECT 82 80 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 5 CONECT 89 6 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 8 CONECT 94 10 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 14 CONECT 99 16 CONECT 100 16 CONECT 101 16 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 20 CONECT 106 21 CONECT 107 22 CONECT 108 23 CONECT 109 23 CONECT 110 23 CONECT 111 24 CONECT 112 24 CONECT 113 25 CONECT 114 26 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 31 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 39 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 42 CONECT 133 43 CONECT 134 45 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 47 CONECT 139 47 CONECT 140 47 CONECT 141 49 CONECT 142 50 CONECT 143 50 CONECT 144 50 CONECT 145 52 CONECT 146 53 CONECT 147 54 CONECT 148 55 CONECT 149 55 CONECT 150 55 CONECT 151 58 CONECT 152 58 CONECT 153 58 CONECT 154 60 CONECT 155 66 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 68 CONECT 160 68 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 76 CONECT 168 76 CONECT 169 76 CONECT 170 79 CONECT 171 79 CONECT 172 81 CONECT 173 81 CONECT 174 81 MASTER 0 0 0 0 0 0 0 0 174 0 364 0 END SMILES for NP0010020 (Lobophorin B)[H]O\C1=C2/C(=O)O[C@]3(C2=O)C([H])([H])[C@@]([H])(C(=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])[H])[C@@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]2([H])C([H])=C([H])[C@@]3([H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H] INCHI for NP0010020 (Lobophorin B)InChI=1S/C61H90N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26H2,1-13H3,(H,62,71)/b27-14-,28-19-,55-48-/t29-,30-,31+,32+,33+,34+,35+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,49+,50+,51-,52+,53+,54-,59-,60+,61-/m1/s1 3D Structure for NP0010020 (Lobophorin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H90N2O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1187.3840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1186.60361 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3S,4R,6R)-6-{[(1R,3S,6S,7Z,9R,11Z,13R,16R,17R,18R,20R,21S,22R,23Z)-23-hydroxy-17-{[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3S,4R,6R)-6-{[(1R,3S,6S,7Z,9R,11Z,13R,16R,17R,18R,20R,21S,22R,23Z)-23-hydroxy-17-{[(2S,4R,5S,6S)-5-hydroxy-4-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-3-[(methoxycarbonyl)amino]-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3C[C@@H](O[C@@H]4[C@H](C)C[C@@H](C)[C@H]5[C@H]4C=C[C@@H]4\C(C)=C/CC(O[C@H]6C[C@](C)([C@H](NC(=O)OC)[C@H](C)O6)[N+]([O-])=O)\C(C)=C/[C@@H]6C=C(CO)[C@@H](C)CC66OC(=O)\C(C6=O)=C(O)\[C@]54C)O[C@@H](C)[C@@H]3O)O[C@H]2C)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H90N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26H2,1-13H3,(H,62,71)/b27-14-,28-19-,55-48-/t29-,30-,31+,32+,33+,34+,35+,37-,38-,39-,40-,41-,42?,43-,44-,45-,46-,47+,49+,50+,51-,52+,53+,54-,59-,60+,61?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OQCJHHCTOPGJEH-UKICLJSKSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
