Showing NP-Card for Alterochromide B' (NP0013220)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:39:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013220 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Alterochromide B' | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Alterochromide B' is found in Pseudoalteromonas and Pseudoalteromonas piscicida. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E)-11-(4-hydroxyphenyl)-N-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-3-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0013220 (Alterochromide B')
Mrv1652307042106553D
110111 0 0 0 0 999 V2000
-3.9401 -5.3511 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -3.9752 2.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0363 -4.2331 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0174 -2.9350 3.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3162 -1.5244 2.9444 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6512 -1.0249 3.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 -0.9638 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7938 -1.6040 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 -0.3471 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1815 -1.2304 0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7442 -0.8842 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6281 -1.8349 -1.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5449 0.1547 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -0.1762 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 0.9366 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 0.7074 -2.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 2.3070 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0748 3.3002 -1.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
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51105 1 0 0 0 0
52106 1 0 0 0 0
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54108 1 0 0 0 0
54109 1 0 0 0 0
54110 1 0 0 0 0
M END
3D MOL for NP0013220 (Alterochromide B')
RDKit 3D
110111 0 0 0 0 0 0 0 0999 V2000
-3.9401 -5.3511 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -3.9752 2.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.6512 -1.0249 3.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 -0.9638 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7938 -1.6040 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 -0.3471 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1815 -1.2304 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7051 0.9366 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 0.7074 -2.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
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23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
49 51 1 0
51 52 2 0
32 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 2 0
56 5 1 0
52 46 1 0
1 58 1 0
1 59 1 0
1 60 1 0
2 61 1 6
3 62 1 0
3 63 1 0
3 64 1 0
4 65 1 0
4 66 1 0
5 67 1 1
6 68 1 0
9 69 1 1
10 70 1 0
10 71 1 0
12 72 1 0
12 73 1 0
14 74 1 0
17 75 1 1
18 76 1 0
18 77 1 0
20 78 1 0
20 79 1 0
22 80 1 0
25 81 1 1
26 82 1 6
27 83 1 0
27 84 1 0
27 85 1 0
28 86 1 0
28 87 1 0
28 88 1 0
29 89 1 0
32 90 1 6
33 91 1 0
36 92 1 0
37 93 1 0
38 94 1 0
39 95 1 0
40 96 1 0
41 97 1 0
42 98 1 0
43 99 1 0
44100 1 0
45101 1 0
47102 1 0
48103 1 0
50104 1 0
51105 1 0
52106 1 0
53107 1 6
54108 1 0
54109 1 0
54110 1 0
M END
3D SDF for NP0013220 (Alterochromide B')
Mrv1652307042106553D
110111 0 0 0 0 999 V2000
-3.9401 -5.3511 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -3.9752 2.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0363 -4.2331 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0174 -2.9350 3.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3162 -1.5244 2.9444 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6512 -1.0249 3.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 -0.9638 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7938 -1.6040 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 -0.3471 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1815 -1.2304 0.3254 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7442 -0.8842 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6281 -1.8349 -1.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5449 0.1547 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -0.1762 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 0.9366 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 0.7074 -2.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 2.3070 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0748 3.3002 -1.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5231 3.2652 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3082 3.7116 -2.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0973 2.8124 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 2.6899 -0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 2.8966 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 4.1110 -0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 2.0656 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6197 2.8324 -3.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7637 3.9704 -2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 3.1678 -4.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 0.7819 -2.2279 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -0.4861 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -1.3094 -1.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 -1.1580 -0.8821 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4316 -0.4273 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -0.7334 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -1.7495 -1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 0.0257 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 -0.3335 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.3287 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 -0.1013 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 0.5512 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0424 0.0308 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3132 0.5465 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4603 -0.0010 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 0.5657 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8431 0.0097 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1605 0.4805 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2920 1.6033 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5589 2.0333 2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6551 1.3044 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9070 1.7433 2.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5035 0.1991 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2709 -0.2346 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -1.9581 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2803 -3.1450 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -1.1973 1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -0.6964 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 0.5106 2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -6.0806 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -5.5967 3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -5.2927 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 -3.8236 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 -3.9639 3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 -3.7875 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 -5.3364 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -3.0894 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -3.2558 4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 -1.1197 3.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -0.5585 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5583 0.6249 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0037 -1.1700 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8800 -2.3040 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6219 -1.8444 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2312 -2.4969 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 -1.0240 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0391 2.4988 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 4.3275 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7434 3.0007 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9023 4.3788 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3032 3.3623 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 2.8780 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 1.8596 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 2.0806 -3.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 3.7987 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 4.9635 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 4.1177 -3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 4.1692 -4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 2.4386 -4.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 3.2173 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 0.8426 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 -1.9957 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 0.3985 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.8959 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 -1.2140 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 1.1987 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 -0.9663 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8596 1.4249 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0829 -0.8662 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3495 1.4168 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4495 -0.8698 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6990 1.4282 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7704 -0.8692 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4503 2.1917 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6665 2.9188 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7254 1.2533 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3573 -0.3859 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1104 -1.0901 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 -2.4145 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -3.9401 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 -3.5604 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -2.7974 1.2648 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
2 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
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
11 13 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 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
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
32 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 5 1 0 0 0 0
52 46 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
2 61 1 6 0 0 0
3 62 1 0 0 0 0
3 63 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
4 66 1 0 0 0 0
5 67 1 1 0 0 0
6 68 1 0 0 0 0
9 69 1 1 0 0 0
10 70 1 0 0 0 0
10 71 1 0 0 0 0
12 72 1 0 0 0 0
12 73 1 0 0 0 0
14 74 1 0 0 0 0
17 75 1 1 0 0 0
18 76 1 0 0 0 0
18 77 1 0 0 0 0
20 78 1 0 0 0 0
20 79 1 0 0 0 0
22 80 1 0 0 0 0
25 81 1 1 0 0 0
26 82 1 6 0 0 0
27 83 1 0 0 0 0
27 84 1 0 0 0 0
27 85 1 0 0 0 0
28 86 1 0 0 0 0
28 87 1 0 0 0 0
28 88 1 0 0 0 0
29 89 1 0 0 0 0
32 90 1 6 0 0 0
33 91 1 0 0 0 0
36 92 1 0 0 0 0
37 93 1 0 0 0 0
38 94 1 0 0 0 0
39 95 1 0 0 0 0
40 96 1 0 0 0 0
41 97 1 0 0 0 0
42 98 1 0 0 0 0
43 99 1 0 0 0 0
44100 1 0 0 0 0
45101 1 0 0 0 0
47102 1 0 0 0 0
48103 1 0 0 0 0
50104 1 0 0 0 0
51105 1 0 0 0 0
52106 1 0 0 0 0
53107 1 6 0 0 0
54108 1 0 0 0 0
54109 1 0 0 0 0
54110 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013220
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]2([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C40H53N7O10/c1-23(2)20-30-40(56)57-25(5)35(46-33(51)15-13-11-9-7-6-8-10-12-14-26-16-18-27(48)19-17-26)39(55)47-34(24(3)4)38(54)44-29(22-32(42)50)36(52)43-28(21-31(41)49)37(53)45-30/h6-19,23-25,28-30,34-35,48H,20-22H2,1-5H3,(H2,41,49)(H2,42,50)(H,43,52)(H,44,54)(H,45,53)(H,46,51)(H,47,55)/b7-6+,10-8+,11-9+,14-12+,15-13+/t25-,28+,29+,30+,34+,35+/m1/s1
> <INCHI_KEY>
QXFREDMSNUKBFB-ZRODPMGZSA-N
> <FORMULA>
C40H53N7O10
> <MOLECULAR_WEIGHT>
791.903
> <EXACT_MASS>
791.385390935
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
86.31268946227587
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E)-N-[(6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
> <ALOGPS_LOGP>
2.75
> <JCHEM_LOGP>
0.5370211579999973
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.335262251230882
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441176613088619
> <JCHEM_PKA_STRONGEST_BASIC>
-0.462198370545467
> <JCHEM_POLAR_SURFACE_AREA>
278.21
> <JCHEM_REFRACTIVITY>
213.65689999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E)-N-[(6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-12-isopropyl-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013220 (Alterochromide B')
RDKit 3D
110111 0 0 0 0 0 0 0 0999 V2000
-3.9401 -5.3511 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -3.9752 2.1552 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0363 -4.2331 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0174 -2.9350 3.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -1.5244 2.9444 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6512 -1.0249 3.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 -0.9638 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7938 -1.6040 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 -0.3471 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1815 -1.2304 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7442 -0.8842 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6281 -1.8349 -1.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5449 0.1547 -1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 -0.1762 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 0.9366 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 0.7074 -2.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 2.3070 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0748 3.3002 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5231 3.2652 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3082 3.7116 -2.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0973 2.8124 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 2.6899 -0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 2.8966 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 4.1110 -0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 2.0656 -1.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6197 2.8324 -3.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7637 3.9704 -2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 3.1678 -4.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 0.7819 -2.2279 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -0.4861 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -1.3094 -1.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 -1.1580 -0.8821 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4316 -0.4273 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -0.7334 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -1.7495 -1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 0.0257 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 -0.3335 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.3287 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 -0.1013 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 0.5512 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0424 0.0308 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3132 0.5465 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4603 -0.0010 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 0.5657 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8431 0.0097 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1605 0.4805 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2920 1.6033 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5589 2.0333 2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6551 1.3044 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9070 1.7433 2.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5035 0.1991 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2709 -0.2346 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -1.9581 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2803 -3.1450 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -1.1973 1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -0.6964 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 0.5106 2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -6.0806 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -5.5967 3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -5.2927 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 -3.8236 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 -3.9639 3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 -3.7875 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 -5.3364 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 -3.0894 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -3.2558 4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 -1.1197 3.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -0.5585 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5583 0.6249 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0037 -1.1700 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8800 -2.3040 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6219 -1.8444 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2312 -2.4969 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 -1.0240 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0391 2.4988 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 4.3275 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7434 3.0007 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9023 4.3788 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3032 3.3623 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 2.8780 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 1.8596 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 2.0806 -3.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 3.7987 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 4.9635 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 4.1177 -3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 4.1692 -4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 2.4386 -4.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 3.2173 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 0.8426 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 -1.9957 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 0.3985 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.8959 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 -1.2140 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 1.1987 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 -0.9663 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8596 1.4249 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0829 -0.8662 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3495 1.4168 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4495 -0.8698 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6990 1.4282 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7704 -0.8692 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4503 2.1917 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6665 2.9188 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7254 1.2533 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3573 -0.3859 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1104 -1.0901 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 -2.4145 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -3.9401 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 -3.5604 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -2.7974 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
49 51 1 0
51 52 2 0
32 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 2 0
56 5 1 0
52 46 1 0
1 58 1 0
1 59 1 0
1 60 1 0
2 61 1 6
3 62 1 0
3 63 1 0
3 64 1 0
4 65 1 0
4 66 1 0
5 67 1 1
6 68 1 0
9 69 1 1
10 70 1 0
10 71 1 0
12 72 1 0
12 73 1 0
14 74 1 0
17 75 1 1
18 76 1 0
18 77 1 0
20 78 1 0
20 79 1 0
22 80 1 0
25 81 1 1
26 82 1 6
27 83 1 0
27 84 1 0
27 85 1 0
28 86 1 0
28 87 1 0
28 88 1 0
29 89 1 0
32 90 1 6
33 91 1 0
36 92 1 0
37 93 1 0
38 94 1 0
39 95 1 0
40 96 1 0
41 97 1 0
42 98 1 0
43 99 1 0
44100 1 0
45101 1 0
47102 1 0
48103 1 0
50104 1 0
51105 1 0
52106 1 0
53107 1 6
54108 1 0
54109 1 0
54110 1 0
M END
PDB for NP0013220 (Alterochromide B')HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.940 -5.351 2.593 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.528 -3.975 2.155 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.036 -4.233 2.301 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.017 -2.935 3.050 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.316 -1.524 2.944 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.651 -1.025 3.033 0.00 0.00 N+0 HETATM 7 C UNK 0 -6.753 -0.964 2.217 0.00 0.00 C+0 HETATM 8 O UNK 0 -7.794 -1.604 2.706 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.079 -0.347 0.908 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.181 -1.230 0.325 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.744 -0.884 -0.946 0.00 0.00 C+0 HETATM 12 N UNK 0 -9.628 -1.835 -1.557 0.00 0.00 N+0 HETATM 13 O UNK 0 -8.545 0.155 -1.580 0.00 0.00 O+0 HETATM 14 N UNK 0 -5.993 -0.176 0.008 0.00 0.00 N+0 HETATM 15 C UNK 0 -5.705 0.937 -0.784 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.709 0.707 -2.074 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.398 2.307 -0.433 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.075 3.300 -1.407 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.523 3.265 -1.377 0.00 0.00 C+0 HETATM 20 N UNK 0 -8.308 3.712 -2.456 0.00 0.00 N+0 HETATM 21 O UNK 0 -8.097 2.812 -0.337 0.00 0.00 O+0 HETATM 22 N UNK 0 -4.043 2.690 -0.176 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.915 2.897 -0.962 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.437 4.111 -0.900 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.119 2.066 -1.856 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.620 2.832 -3.098 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.764 3.970 -2.684 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.701 3.168 -4.059 0.00 0.00 C+0 HETATM 29 N UNK 0 -2.607 0.782 -2.228 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.476 -0.486 -1.709 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.441 -1.309 -1.996 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.472 -1.158 -0.882 0.00 0.00 C+0 HETATM 33 N UNK 0 -0.432 -0.427 -0.290 0.00 0.00 N+0 HETATM 34 C UNK 0 0.959 -0.733 -0.424 0.00 0.00 C+0 HETATM 35 O UNK 0 1.216 -1.750 -1.129 0.00 0.00 O+0 HETATM 36 C UNK 0 2.034 0.026 0.173 0.00 0.00 C+0 HETATM 37 C UNK 0 3.278 -0.334 -0.022 0.00 0.00 C+0 HETATM 38 C UNK 0 4.459 0.329 0.513 0.00 0.00 C+0 HETATM 39 C UNK 0 5.681 -0.101 0.257 0.00 0.00 C+0 HETATM 40 C UNK 0 6.865 0.551 0.786 0.00 0.00 C+0 HETATM 41 C UNK 0 8.042 0.031 0.463 0.00 0.00 C+0 HETATM 42 C UNK 0 9.313 0.547 0.897 0.00 0.00 C+0 HETATM 43 C UNK 0 10.460 -0.001 0.553 0.00 0.00 C+0 HETATM 44 C UNK 0 11.706 0.566 1.021 0.00 0.00 C+0 HETATM 45 C UNK 0 12.843 0.010 0.674 0.00 0.00 C+0 HETATM 46 C UNK 0 14.161 0.481 1.076 0.00 0.00 C+0 HETATM 47 C UNK 0 14.292 1.603 1.870 0.00 0.00 C+0 HETATM 48 C UNK 0 15.559 2.033 2.249 0.00 0.00 C+0 HETATM 49 C UNK 0 16.655 1.304 1.805 0.00 0.00 C+0 HETATM 50 O UNK 0 17.907 1.743 2.188 0.00 0.00 O+0 HETATM 51 C UNK 0 16.503 0.199 1.022 0.00 0.00 C+0 HETATM 52 C UNK 0 15.271 -0.235 0.643 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.212 -1.958 0.203 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.280 -3.145 0.553 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.482 -1.197 1.306 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.448 -0.696 2.026 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.779 0.511 2.059 0.00 0.00 O+0 HETATM 58 H UNK 0 -4.265 -6.081 1.848 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.473 -5.597 3.545 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.865 -5.293 2.732 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.344 -3.824 1.079 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.414 -3.964 3.301 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.587 -3.788 1.457 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.271 -5.336 2.217 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.886 -3.089 3.132 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.330 -3.256 4.108 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.822 -1.120 3.966 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.898 -0.559 4.031 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.558 0.625 1.143 0.00 0.00 H+0 HETATM 70 H UNK 0 -9.004 -1.170 1.113 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.880 -2.304 0.361 0.00 0.00 H+0 HETATM 72 H UNK 0 -10.622 -1.844 -1.314 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.231 -2.497 -2.236 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.335 -1.024 -0.069 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.039 2.499 0.508 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.665 4.327 -1.220 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.743 3.001 -2.411 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.902 4.379 -3.178 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.303 3.362 -2.522 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.892 2.878 0.895 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.107 1.860 -1.359 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.947 2.081 -3.614 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.282 3.799 -1.701 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.278 4.963 -2.691 0.00 0.00 H+0 HETATM 85 H UNK 0 0.105 4.118 -3.389 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.533 4.169 -4.557 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.764 2.439 -4.891 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.675 3.217 -3.532 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.210 0.843 -3.136 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.964 -1.996 -1.484 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.630 0.399 0.316 0.00 0.00 H+0 HETATM 92 H UNK 0 1.862 0.896 0.789 0.00 0.00 H+0 HETATM 93 H UNK 0 3.439 -1.214 -0.643 0.00 0.00 H+0 HETATM 94 H UNK 0 4.360 1.199 1.141 0.00 0.00 H+0 HETATM 95 H UNK 0 5.766 -0.966 -0.366 0.00 0.00 H+0 HETATM 96 H UNK 0 6.860 1.425 1.415 0.00 0.00 H+0 HETATM 97 H UNK 0 8.083 -0.866 -0.182 0.00 0.00 H+0 HETATM 98 H UNK 0 9.350 1.417 1.528 0.00 0.00 H+0 HETATM 99 H UNK 0 10.450 -0.870 -0.078 0.00 0.00 H+0 HETATM 100 H UNK 0 11.699 1.428 1.644 0.00 0.00 H+0 HETATM 101 H UNK 0 12.770 -0.869 0.040 0.00 0.00 H+0 HETATM 102 H UNK 0 13.450 2.192 2.229 0.00 0.00 H+0 HETATM 103 H UNK 0 15.666 2.919 2.878 0.00 0.00 H+0 HETATM 104 H UNK 0 18.725 1.253 1.894 0.00 0.00 H+0 HETATM 105 H UNK 0 17.357 -0.386 0.666 0.00 0.00 H+0 HETATM 106 H UNK 0 15.110 -1.090 0.036 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.066 -2.414 -0.334 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.855 -3.940 1.052 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.869 -3.560 -0.385 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.500 -2.797 1.265 0.00 0.00 H+0 CONECT 1 2 58 59 60 CONECT 2 1 3 4 61 CONECT 3 2 62 63 64 CONECT 4 2 5 65 66 CONECT 5 4 6 56 67 CONECT 6 5 7 68 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 69 CONECT 10 9 11 70 71 CONECT 11 10 12 13 CONECT 12 11 72 73 CONECT 13 11 CONECT 14 9 15 74 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 75 CONECT 18 17 19 76 77 CONECT 19 18 20 21 CONECT 20 19 78 79 CONECT 21 19 CONECT 22 17 23 80 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 81 CONECT 26 25 27 28 82 CONECT 27 26 83 84 85 CONECT 28 26 86 87 88 CONECT 29 25 30 89 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 53 90 CONECT 33 32 34 91 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 92 CONECT 37 36 38 93 CONECT 38 37 39 94 CONECT 39 38 40 95 CONECT 40 39 41 96 CONECT 41 40 42 97 CONECT 42 41 43 98 CONECT 43 42 44 99 CONECT 44 43 45 100 CONECT 45 44 46 101 CONECT 46 45 47 52 CONECT 47 46 48 102 CONECT 48 47 49 103 CONECT 49 48 50 51 CONECT 50 49 104 CONECT 51 49 52 105 CONECT 52 51 46 106 CONECT 53 32 54 55 107 CONECT 54 53 108 109 110 CONECT 55 53 56 CONECT 56 55 57 5 CONECT 57 56 CONECT 58 1 CONECT 59 1 CONECT 60 1 CONECT 61 2 CONECT 62 3 CONECT 63 3 CONECT 64 3 CONECT 65 4 CONECT 66 4 CONECT 67 5 CONECT 68 6 CONECT 69 9 CONECT 70 10 CONECT 71 10 CONECT 72 12 CONECT 73 12 CONECT 74 14 CONECT 75 17 CONECT 76 18 CONECT 77 18 CONECT 78 20 CONECT 79 20 CONECT 80 22 CONECT 81 25 CONECT 82 26 CONECT 83 27 CONECT 84 27 CONECT 85 27 CONECT 86 28 CONECT 87 28 CONECT 88 28 CONECT 89 29 CONECT 90 32 CONECT 91 33 CONECT 92 36 CONECT 93 37 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 41 CONECT 98 42 CONECT 99 43 CONECT 100 44 CONECT 101 45 CONECT 102 47 CONECT 103 48 CONECT 104 50 CONECT 105 51 CONECT 106 52 CONECT 107 53 CONECT 108 54 CONECT 109 54 CONECT 110 54 MASTER 0 0 0 0 0 0 0 0 110 0 222 0 END SMILES for NP0013220 (Alterochromide B')[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]2([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H] INCHI for NP0013220 (Alterochromide B')InChI=1S/C40H53N7O10/c1-23(2)20-30-40(56)57-25(5)35(46-33(51)15-13-11-9-7-6-8-10-12-14-26-16-18-27(48)19-17-26)39(55)47-34(24(3)4)38(54)44-29(22-32(42)50)36(52)43-28(21-31(41)49)37(53)45-30/h6-19,23-25,28-30,34-35,48H,20-22H2,1-5H3,(H2,41,49)(H2,42,50)(H,43,52)(H,44,54)(H,45,53)(H,46,51)(H,47,55)/b7-6+,10-8+,11-9+,14-12+,15-13+/t25-,28+,29+,30+,34+,35+/m1/s1 3D Structure for NP0013220 (Alterochromide B') | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C40H53N7O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 791.9030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 791.38539 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E,8E,10E)-N-[(6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E,8E,10E)-N-[(6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-12-isopropyl-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C=C\C=C\C=C\C=C\C=C\C2=CC=C(O)C=C2)[C@@H](C)OC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H53N7O10/c1-23(2)20-30-40(56)57-25(5)35(46-33(51)15-13-11-9-7-6-8-10-12-14-26-16-18-27(48)19-17-26)39(55)47-34(24(3)4)38(54)44-29(22-32(42)50)36(52)43-28(21-31(41)49)37(53)45-30/h6-19,23-25,28-30,34-35,48H,20-22H2,1-5H3,(H2,41,49)(H2,42,50)(H,43,52)(H,44,54)(H,45,53)(H,46,51)(H,47,55)/b7-6+,10-8+,11-9+,14-12+,15-13+/t25-,28+,29+,30+,34+,35+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QXFREDMSNUKBFB-ZRODPMGZSA-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 | NPA020104 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442812 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588684 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
