Showing NP-Card for Culicinin A (NP0006387)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:25:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Culicinin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-({[(2S)-1-butanoylpyrrolidin-2-yl](hydroxy)methylidene}amino)-6-hydroxy-N-{1-[(1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[2-({1-[(2-hydroxyethyl)amino]propan-2-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}-3-methylnonyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-4-methyl-8-oxodecanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Culicinin A is found in Culicinomyces and Culicinomyces clavisporus LL-12I252. Based on a literature review very few articles have been published on (2S)-2-({[(2S)-1-butanoylpyrrolidin-2-yl](hydroxy)methylidene}amino)-6-hydroxy-N-{1-[(1-{[(1R)-1-{[(1S)-1-[(1-{[(1S)-1-{[2-({1-[(2-hydroxyethyl)amino]propan-2-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}-3-methylnonyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-4-methyl-8-oxodecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006387 (Culicinin A)
Mrv1652307012119053D
196196 0 0 0 0 999 V2000
1.8043 -8.3062 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -9.1407 2.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8274 -7.2157 0.7514 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5226 -3.8124 -2.3661 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9753 -1.2873 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2220 -0.9743 0.7475 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3463 -0.7504 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6688 1.9324 3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
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75182 1 0 0 0 0
75183 1 0 0 0 0
78184 1 0 0 0 0
79185 1 6 0 0 0
80186 1 0 0 0 0
80187 1 0 0 0 0
80188 1 0 0 0 0
81189 1 0 0 0 0
81190 1 0 0 0 0
82191 1 0 0 0 0
83192 1 0 0 0 0
83193 1 0 0 0 0
84194 1 0 0 0 0
84195 1 0 0 0 0
85196 1 0 0 0 0
M END
3D MOL for NP0006387 (Culicinin A)
RDKit 3D
196196 0 0 0 0 0 0 0 0999 V2000
1.8043 -8.3062 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -9.1407 2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 -8.6007 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 -7.2157 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8857 -6.6640 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 -5.3013 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -5.0438 -1.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1712 -5.1805 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -3.8124 -2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -2.5267 -1.6979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9357 -2.2526 -1.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 -1.2873 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -0.6775 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 -0.9743 0.7475 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3463 -0.7504 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 0.1607 1.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 -0.0067 3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 -1.1518 3.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 1.0664 4.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5914 1.6402 3.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1693 0.6308 5.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 0.0326 6.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -0.1585 5.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3048 -0.4245 7.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5367 -1.1205 7.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1897 -1.7915 8.7829 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5477 -2.3166 8.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 -1.0495 10.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2197 -0.6272 10.8359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7518 0.0883 11.9507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6965 -1.9138 11.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -1.6532 12.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -0.5690 12.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -2.7674 13.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -3.6807 12.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -0.9448 7.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 0.0915 7.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 1.2645 7.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -0.1927 8.2148 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0378 0.6552 9.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5298 -0.3841 10.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 -1.6016 9.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -1.5503 8.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 -2.6047 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -3.7416 8.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -2.4004 6.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5531 -3.6460 5.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -3.2579 3.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 -1.3865 -2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 -0.3998 -2.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.4577 -3.4380 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -0.3272 -4.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0562 -0.6734 -5.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 0.4054 -6.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0244 -0.1603 -8.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 1.4950 -6.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -0.1190 -3.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0358 0.1742 -4.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0683 1.4061 -3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0054 10.1961 -10.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1936 12.2389 -9.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 -7.9803 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -7.4201 3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -8.8797 4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 -9.2175 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -10.1798 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 -9.2946 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -8.5466 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -6.5625 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -7.3384 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8502 -6.7492 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 -7.4208 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 -4.5463 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -5.1415 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 -5.8987 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -5.1820 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 -4.2837 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 -6.0334 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 -3.9587 -3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -3.8356 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 -2.3503 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8089 -2.7717 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4494 -1.8946 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 0.0565 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9810 -0.5111 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 -1.7128 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 1.0854 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 1.9324 3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 2.4447 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.9846 4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 0.8032 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 0.7980 5.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 0.6102 8.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -1.8409 6.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3606 -0.3609 7.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -2.7961 9.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4313 -2.6982 7.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2373 -1.4459 8.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9230 -3.1282 8.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0666 -1.6626 10.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0749 -0.1585 9.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -0.0271 10.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 0.9714 11.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 -2.6275 10.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 -2.3228 12.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 -2.3308 13.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -3.3500 13.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -3.3325 11.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -4.7054 12.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 -3.7077 12.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -1.8853 8.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 0.1390 7.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 1.3309 9.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 1.1792 9.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3683 -1.3320 10.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6575 -1.9001 5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3332 -4.3302 5.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6184 -2.2496 -3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 0.5227 -3.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 -1.0173 -5.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -1.5919 -5.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4873 0.6475 -8.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 -1.0521 -8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 1.0961 -5.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 1.8666 -7.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 2.3544 -6.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6912 12.9625 -9.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
24 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
10 49 1 0
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49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
52 57 1 0
57 58 2 0
57 59 1 0
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60 61 1 0
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63 64 2 0
63 65 1 0
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66 67 1 0
67 68 1 0
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73 74 1 0
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79 80 1 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
43 39 1 0
1 86 1 0
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1 88 1 0
2 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
6 97 1 0
6 98 1 0
7 99 1 6
8100 1 0
8101 1 0
8102 1 0
9103 1 0
9104 1 0
10105 1 1
11106 1 0
14107 1 1
15108 1 0
15109 1 0
15110 1 0
16111 1 0
19112 1 6
20113 1 0
20114 1 0
20115 1 0
21116 1 0
24117 1 1
25118 1 0
25119 1 0
26120 1 1
27121 1 0
27122 1 0
27123 1 0
28124 1 0
28125 1 0
29126 1 6
30127 1 0
31128 1 0
31129 1 0
34130 1 0
34131 1 0
35132 1 0
35133 1 0
35134 1 0
36135 1 0
39136 1 6
40137 1 0
40138 1 0
41139 1 0
41140 1 0
42141 1 0
42142 1 0
46143 1 0
46144 1 0
47145 1 0
47146 1 0
48147 1 0
48148 1 0
48149 1 0
51150 1 0
52151 1 1
53152 1 0
53153 1 0
54154 1 6
55155 1 0
55156 1 0
55157 1 0
56158 1 0
56159 1 0
56160 1 0
59161 1 0
61162 1 0
61163 1 0
61164 1 0
62165 1 0
62166 1 0
62167 1 0
65168 1 0
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67170 1 0
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73179 1 0
74180 1 0
74181 1 0
75182 1 0
75183 1 0
78184 1 0
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80188 1 0
81189 1 0
81190 1 0
82191 1 0
83192 1 0
83193 1 0
84194 1 0
84195 1 0
85196 1 0
M END
3D SDF for NP0006387 (Culicinin A)
Mrv1652307012119053D
196196 0 0 0 0 999 V2000
1.8043 -8.3062 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -9.1407 2.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2163 -8.6007 1.2800 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8274 -7.2157 0.7514 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8857 -6.6640 -0.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7050 -5.3013 -0.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5006 -5.0438 -1.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1712 -5.1805 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -3.8124 -2.3661 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7163 -2.5267 -1.6979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9357 -2.2526 -1.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 -1.2873 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -0.6775 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 -0.9743 0.7475 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3463 -0.7504 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 0.1607 1.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 -0.0067 3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 -1.1518 3.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 1.0664 4.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5914 1.6402 3.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1693 0.6308 5.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 0.0326 6.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -0.1585 5.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3048 -0.4245 7.5946 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5367 -1.1205 7.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1897 -1.7915 8.7829 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5477 -2.3166 8.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 -1.0495 10.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2197 -0.6272 10.8359 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7518 0.0883 11.9507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6965 -1.9138 11.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5225 -1.6532 12.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -0.5690 12.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -2.7674 13.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1112 -3.6807 12.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -0.9448 7.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 0.0915 7.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 1.2645 7.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -0.1927 8.2148 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0378 0.6552 9.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5298 -0.3841 10.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3456 -1.6016 9.9818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2386 -1.5503 8.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 -2.6047 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -3.7416 8.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -2.4004 6.2354 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5531 -3.6460 5.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7160 -3.2579 3.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 -1.3865 -2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 -0.3998 -2.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.4577 -3.4380 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -0.3272 -4.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0562 -0.6734 -5.7636 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8051 0.4054 -6.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0244 -0.1603 -8.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 1.4950 -6.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -0.1190 -3.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 -0.0727 -2.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 0.0154 -4.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 0.1742 -4.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0683 1.4061 -3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2794 -1.0248 -3.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 0.2321 -5.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 0.1761 -6.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 0.3478 -4.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3930 0.3996 -6.0795 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5691 -0.4536 -5.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3846 -0.1351 -4.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9840 1.2350 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4669 -1.1535 -4.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 1.7944 -6.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1514 2.6846 -5.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3249 2.1632 -7.6384 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4701 3.5857 -7.9680 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1332 4.2136 -8.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2646 5.6557 -8.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4115 6.1423 -8.6051 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 6.4641 -8.6025 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1335 7.8802 -8.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3996 8.6255 -7.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 8.2213 -10.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6692 9.6593 -10.4091 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.0054 10.1961 -10.4254 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9191 11.7382 -10.5702 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1936 12.2389 -9.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 -7.9803 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -7.4201 3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -8.8797 4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 -9.2175 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -10.1798 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 -9.2946 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -8.5466 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -6.5625 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -7.3384 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8502 -6.7492 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 -7.4208 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 -4.5463 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -5.1415 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 -5.8987 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -5.1820 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 -4.2837 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 -6.0334 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 -3.9587 -3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -3.8356 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 -2.3503 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8089 -2.7717 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4494 -1.8946 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 0.0565 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9810 -0.5111 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 -1.7128 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 1.0854 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 1.9324 3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 2.4447 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.9846 4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 0.8032 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 0.7980 5.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 0.6102 8.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -1.8409 6.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3606 -0.3609 7.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 -2.7961 9.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4313 -2.6982 7.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2373 -1.4459 8.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9230 -3.1282 8.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0666 -1.6626 10.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0749 -0.1585 9.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -0.0271 10.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 0.9714 11.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 -2.6275 10.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 -2.3228 12.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 -2.3308 13.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -3.3500 13.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -3.3325 11.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -4.7054 12.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 -3.7077 12.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -1.8853 8.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 0.1390 7.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 1.3309 9.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 1.1792 9.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -0.5486 10.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 -0.0819 11.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -1.3320 10.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 -2.4824 10.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 -1.9001 5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 -1.6779 5.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -4.3302 5.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -4.0979 5.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -3.2746 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -2.2361 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 -3.9594 3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 -2.2496 -3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 0.5227 -3.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 -1.0173 -5.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -1.5919 -5.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 0.9017 -6.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -0.3975 -8.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 0.6475 -8.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 -1.0521 -8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 1.0961 -5.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 1.8666 -7.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 2.3544 -6.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 -0.0057 -5.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 1.2068 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 1.8929 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 2.0982 -3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 -0.7242 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 -1.6968 -3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 -1.5724 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8114 0.4027 -4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8115 -0.0427 -6.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2119 -0.5871 -6.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1609 -1.5020 -5.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6903 -0.2110 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0704 1.1584 -4.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0025 1.7360 -5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5443 1.8828 -3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4467 -0.6604 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5570 -1.7801 -5.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2308 -1.7882 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7352 1.4573 -8.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0144 3.6287 -8.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0534 4.1070 -7.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 3.7836 -9.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 4.1222 -7.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 6.0020 -8.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2077 8.2075 -8.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 8.9411 -8.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 8.0560 -6.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8981 9.5944 -7.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 7.9224 -10.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 7.7007 -10.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 10.1552 -9.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 9.8018 -11.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5290 10.0543 -9.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3563 11.9634 -11.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9236 12.1355 -10.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 12.9625 -9.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 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 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 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
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
24 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 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
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
10 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
52 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 6 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 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
43 39 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 6 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
9103 1 0 0 0 0
9104 1 0 0 0 0
10105 1 1 0 0 0
11106 1 0 0 0 0
14107 1 1 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
16111 1 0 0 0 0
19112 1 6 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
21116 1 0 0 0 0
24117 1 1 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
26120 1 1 0 0 0
27121 1 0 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
28124 1 0 0 0 0
28125 1 0 0 0 0
29126 1 6 0 0 0
30127 1 0 0 0 0
31128 1 0 0 0 0
31129 1 0 0 0 0
34130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 0 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
36135 1 0 0 0 0
39136 1 6 0 0 0
40137 1 0 0 0 0
40138 1 0 0 0 0
41139 1 0 0 0 0
41140 1 0 0 0 0
42141 1 0 0 0 0
42142 1 0 0 0 0
46143 1 0 0 0 0
46144 1 0 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
48147 1 0 0 0 0
48148 1 0 0 0 0
48149 1 0 0 0 0
51150 1 0 0 0 0
52151 1 1 0 0 0
53152 1 0 0 0 0
53153 1 0 0 0 0
54154 1 6 0 0 0
55155 1 0 0 0 0
55156 1 0 0 0 0
55157 1 0 0 0 0
56158 1 0 0 0 0
56159 1 0 0 0 0
56160 1 0 0 0 0
59161 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
61164 1 0 0 0 0
62165 1 0 0 0 0
62166 1 0 0 0 0
62167 1 0 0 0 0
65168 1 0 0 0 0
66169 1 6 0 0 0
67170 1 0 0 0 0
67171 1 0 0 0 0
68172 1 1 0 0 0
69173 1 0 0 0 0
69174 1 0 0 0 0
69175 1 0 0 0 0
70176 1 0 0 0 0
70177 1 0 0 0 0
70178 1 0 0 0 0
73179 1 0 0 0 0
74180 1 0 0 0 0
74181 1 0 0 0 0
75182 1 0 0 0 0
75183 1 0 0 0 0
78184 1 0 0 0 0
79185 1 6 0 0 0
80186 1 0 0 0 0
80187 1 0 0 0 0
80188 1 0 0 0 0
81189 1 0 0 0 0
81190 1 0 0 0 0
82191 1 0 0 0 0
83192 1 0 0 0 0
83193 1 0 0 0 0
84194 1 0 0 0 0
84195 1 0 0 0 0
85196 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006387
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H111N11O13/c1-15-18-19-20-23-39(8)33-48(57(82)68-47(31-38(6)7)58(83)71-61(13,14)60(85)70-46(30-37(4)5)55(80)63-26-25-51(76)64-41(10)36-62-27-29-73)67-54(79)43(12)65-53(78)42(11)66-56(81)49(34-40(9)32-45(75)35-44(74)17-3)69-59(84)50-24-21-28-72(50)52(77)22-16-2/h37-43,45-50,62,73,75H,15-36H2,1-14H3,(H,63,80)(H,64,76)(H,65,78)(H,66,81)(H,67,79)(H,68,82)(H,69,84)(H,70,85)(H,71,83)/t39-,40+,41+,42-,43-,45+,46+,47+,48-,49+,50+/m1/s1
> <INCHI_KEY>
GJXDZMZJRPACBP-UEZYYHOCSA-N
> <FORMULA>
C61H111N11O13
> <MOLECULAR_WEIGHT>
1206.623
> <EXACT_MASS>
1205.836282678
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
196
> <JCHEM_AVERAGE_POLARIZABILITY>
137.32041399162478
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4R,6S)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-[(1R)-1-{[(1R)-1-{[(1R,3R)-1-{[(1S)-1-[(1-{[(1S)-1-[(2-{[(2S)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-methylnonyl]carbamoyl}ethyl]carbamoyl}ethyl]-4-methyl-8-oxodecanamide
> <ALOGPS_LOGP>
2.98
> <JCHEM_LOGP>
2.2976693120000053
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.01004551236734
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618443937803752
> <JCHEM_PKA_STRONGEST_BASIC>
9.18185486105454
> <JCHEM_POLAR_SURFACE_AREA>
351.7699999999999
> <JCHEM_REFRACTIVITY>
323.17180000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6S)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-[(1R)-1-{[(1R)-1-{[(1R,3R)-1-{[(1S)-1-[(1-{[(1S)-1-[(2-{[(2S)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-methylnonyl]carbamoyl}ethyl]carbamoyl}ethyl]-4-methyl-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006387 (Culicinin A)
RDKit 3D
196196 0 0 0 0 0 0 0 0999 V2000
1.8043 -8.3062 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -9.1407 2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 -8.6007 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 -7.2157 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006387 (Culicinin A)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 1.804 -8.306 3.361 0.00 0.00 C+0 HETATM 2 C UNK 0 2.106 -9.141 2.155 0.00 0.00 C+0 HETATM 3 C UNK 0 3.216 -8.601 1.280 0.00 0.00 C+0 HETATM 4 C UNK 0 2.827 -7.216 0.751 0.00 0.00 C+0 HETATM 5 C UNK 0 3.886 -6.664 -0.141 0.00 0.00 C+0 HETATM 6 C UNK 0 3.705 -5.301 -0.696 0.00 0.00 C+0 HETATM 7 C UNK 0 2.501 -5.044 -1.498 0.00 0.00 C+0 HETATM 8 C UNK 0 1.171 -5.181 -0.792 0.00 0.00 C+0 HETATM 9 C UNK 0 2.523 -3.812 -2.366 0.00 0.00 C+0 HETATM 10 C UNK 0 2.716 -2.527 -1.698 0.00 0.00 C+0 HETATM 11 N UNK 0 3.936 -2.253 -1.019 0.00 0.00 N+0 HETATM 12 C UNK 0 3.975 -1.287 0.016 0.00 0.00 C+0 HETATM 13 O UNK 0 2.936 -0.678 0.318 0.00 0.00 O+0 HETATM 14 C UNK 0 5.222 -0.974 0.748 0.00 0.00 C+0 HETATM 15 C UNK 0 6.346 -0.750 -0.226 0.00 0.00 C+0 HETATM 16 N UNK 0 5.051 0.161 1.634 0.00 0.00 N+0 HETATM 17 C UNK 0 5.196 -0.007 3.031 0.00 0.00 C+0 HETATM 18 O UNK 0 5.484 -1.152 3.451 0.00 0.00 O+0 HETATM 19 C UNK 0 5.027 1.066 4.003 0.00 0.00 C+0 HETATM 20 C UNK 0 3.591 1.640 3.878 0.00 0.00 C+0 HETATM 21 N UNK 0 5.169 0.631 5.383 0.00 0.00 N+0 HETATM 22 C UNK 0 4.149 0.033 6.116 0.00 0.00 C+0 HETATM 23 O UNK 0 3.039 -0.159 5.575 0.00 0.00 O+0 HETATM 24 C UNK 0 4.305 -0.425 7.595 0.00 0.00 C+0 HETATM 25 C UNK 0 5.537 -1.121 7.667 0.00 0.00 C+0 HETATM 26 C UNK 0 6.190 -1.792 8.783 0.00 0.00 C+0 HETATM 27 C UNK 0 7.548 -2.317 8.277 0.00 0.00 C+0 HETATM 28 C UNK 0 6.435 -1.050 10.041 0.00 0.00 C+0 HETATM 29 C UNK 0 5.220 -0.627 10.836 0.00 0.00 C+0 HETATM 30 O UNK 0 5.752 0.088 11.951 0.00 0.00 O+0 HETATM 31 C UNK 0 4.697 -1.914 11.491 0.00 0.00 C+0 HETATM 32 C UNK 0 3.523 -1.653 12.330 0.00 0.00 C+0 HETATM 33 O UNK 0 2.988 -0.569 12.391 0.00 0.00 O+0 HETATM 34 C UNK 0 2.930 -2.767 13.173 0.00 0.00 C+0 HETATM 35 C UNK 0 2.111 -3.681 12.302 0.00 0.00 C+0 HETATM 36 N UNK 0 3.021 -0.945 7.900 0.00 0.00 N+0 HETATM 37 C UNK 0 1.978 0.092 7.939 0.00 0.00 C+0 HETATM 38 O UNK 0 2.393 1.264 7.706 0.00 0.00 O+0 HETATM 39 C UNK 0 0.579 -0.193 8.215 0.00 0.00 C+0 HETATM 40 C UNK 0 0.038 0.655 9.367 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.530 -0.384 10.344 0.00 0.00 C+0 HETATM 42 C UNK 0 0.346 -1.602 9.982 0.00 0.00 C+0 HETATM 43 N UNK 0 0.239 -1.550 8.537 0.00 0.00 N+0 HETATM 44 C UNK 0 -0.125 -2.605 7.698 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.345 -3.742 8.166 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.264 -2.400 6.235 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.553 -3.646 5.466 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.716 -3.258 3.996 0.00 0.00 C+0 HETATM 49 C UNK 0 2.386 -1.387 -2.643 0.00 0.00 C+0 HETATM 50 O UNK 0 3.161 -0.400 -2.657 0.00 0.00 O+0 HETATM 51 N UNK 0 1.260 -1.458 -3.438 0.00 0.00 N+0 HETATM 52 C UNK 0 0.872 -0.327 -4.338 0.00 0.00 C+0 HETATM 53 C UNK 0 1.056 -0.673 -5.764 0.00 0.00 C+0 HETATM 54 C UNK 0 0.805 0.405 -6.758 0.00 0.00 C+0 HETATM 55 C UNK 0 1.024 -0.160 -8.166 0.00 0.00 C+0 HETATM 56 C UNK 0 1.916 1.495 -6.597 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.557 -0.119 -3.990 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.733 -0.073 -2.685 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.694 0.015 -4.739 0.00 0.00 N+0 HETATM 60 C UNK 0 -3.036 0.174 -4.110 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.068 1.406 -3.261 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.279 -1.025 -3.248 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.058 0.232 -5.189 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.677 0.176 -6.410 0.00 0.00 O+0 HETATM 65 N UNK 0 -5.445 0.348 -4.961 0.00 0.00 N+0 HETATM 66 C UNK 0 -6.393 0.400 -6.080 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.569 -0.454 -5.821 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.385 -0.135 -4.603 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.984 1.235 -4.606 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.467 -1.153 -4.329 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.617 1.794 -6.465 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.151 2.685 -5.727 0.00 0.00 O+0 HETATM 73 N UNK 0 -7.325 2.163 -7.638 0.00 0.00 N+0 HETATM 74 C UNK 0 -7.470 3.586 -7.968 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.133 4.214 -8.175 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.265 5.656 -8.474 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.412 6.142 -8.605 0.00 0.00 O+0 HETATM 78 N UNK 0 -5.115 6.464 -8.602 0.00 0.00 N+0 HETATM 79 C UNK 0 -5.133 7.880 -8.885 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.400 8.626 -7.838 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.625 8.221 -10.266 0.00 0.00 C+0 HETATM 82 N UNK 0 -4.669 9.659 -10.409 0.00 0.00 N+0 HETATM 83 C UNK 0 -6.005 10.196 -10.425 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.919 11.738 -10.570 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.194 12.239 -9.481 0.00 0.00 O+0 HETATM 86 H UNK 0 0.757 -7.980 3.411 0.00 0.00 H+0 HETATM 87 H UNK 0 2.480 -7.420 3.432 0.00 0.00 H+0 HETATM 88 H UNK 0 1.991 -8.880 4.309 0.00 0.00 H+0 HETATM 89 H UNK 0 1.145 -9.217 1.567 0.00 0.00 H+0 HETATM 90 H UNK 0 2.328 -10.180 2.467 0.00 0.00 H+0 HETATM 91 H UNK 0 3.353 -9.295 0.442 0.00 0.00 H+0 HETATM 92 H UNK 0 4.128 -8.547 1.887 0.00 0.00 H+0 HETATM 93 H UNK 0 2.650 -6.563 1.609 0.00 0.00 H+0 HETATM 94 H UNK 0 1.874 -7.338 0.161 0.00 0.00 H+0 HETATM 95 H UNK 0 4.850 -6.749 0.452 0.00 0.00 H+0 HETATM 96 H UNK 0 4.077 -7.421 -0.976 0.00 0.00 H+0 HETATM 97 H UNK 0 3.820 -4.546 0.150 0.00 0.00 H+0 HETATM 98 H UNK 0 4.591 -5.141 -1.403 0.00 0.00 H+0 HETATM 99 H UNK 0 2.473 -5.899 -2.277 0.00 0.00 H+0 HETATM 100 H UNK 0 1.210 -5.182 0.288 0.00 0.00 H+0 HETATM 101 H UNK 0 0.518 -4.284 -1.117 0.00 0.00 H+0 HETATM 102 H UNK 0 0.618 -6.033 -1.186 0.00 0.00 H+0 HETATM 103 H UNK 0 3.371 -3.959 -3.082 0.00 0.00 H+0 HETATM 104 H UNK 0 1.599 -3.836 -2.976 0.00 0.00 H+0 HETATM 105 H UNK 0 1.863 -2.350 -0.898 0.00 0.00 H+0 HETATM 106 H UNK 0 4.809 -2.772 -1.285 0.00 0.00 H+0 HETATM 107 H UNK 0 5.449 -1.895 1.363 0.00 0.00 H+0 HETATM 108 H UNK 0 7.036 0.057 0.070 0.00 0.00 H+0 HETATM 109 H UNK 0 5.981 -0.511 -1.261 0.00 0.00 H+0 HETATM 110 H UNK 0 6.925 -1.713 -0.378 0.00 0.00 H+0 HETATM 111 H UNK 0 4.827 1.085 1.173 0.00 0.00 H+0 HETATM 112 H UNK 0 5.669 1.932 3.844 0.00 0.00 H+0 HETATM 113 H UNK 0 3.581 2.445 3.113 0.00 0.00 H+0 HETATM 114 H UNK 0 3.263 1.985 4.853 0.00 0.00 H+0 HETATM 115 H UNK 0 2.970 0.803 3.535 0.00 0.00 H+0 HETATM 116 H UNK 0 6.116 0.798 5.834 0.00 0.00 H+0 HETATM 117 H UNK 0 4.379 0.610 8.111 0.00 0.00 H+0 HETATM 118 H UNK 0 5.609 -1.841 6.755 0.00 0.00 H+0 HETATM 119 H UNK 0 6.361 -0.361 7.305 0.00 0.00 H+0 HETATM 120 H UNK 0 5.676 -2.796 9.036 0.00 0.00 H+0 HETATM 121 H UNK 0 7.431 -2.698 7.254 0.00 0.00 H+0 HETATM 122 H UNK 0 8.237 -1.446 8.235 0.00 0.00 H+0 HETATM 123 H UNK 0 7.923 -3.128 8.925 0.00 0.00 H+0 HETATM 124 H UNK 0 7.067 -1.663 10.739 0.00 0.00 H+0 HETATM 125 H UNK 0 7.075 -0.159 9.794 0.00 0.00 H+0 HETATM 126 H UNK 0 4.500 -0.027 10.360 0.00 0.00 H+0 HETATM 127 H UNK 0 5.326 0.971 11.982 0.00 0.00 H+0 HETATM 128 H UNK 0 4.460 -2.628 10.660 0.00 0.00 H+0 HETATM 129 H UNK 0 5.547 -2.323 12.076 0.00 0.00 H+0 HETATM 130 H UNK 0 2.292 -2.331 13.960 0.00 0.00 H+0 HETATM 131 H UNK 0 3.762 -3.350 13.648 0.00 0.00 H+0 HETATM 132 H UNK 0 2.217 -3.333 11.233 0.00 0.00 H+0 HETATM 133 H UNK 0 2.574 -4.705 12.313 0.00 0.00 H+0 HETATM 134 H UNK 0 1.039 -3.708 12.559 0.00 0.00 H+0 HETATM 135 H UNK 0 2.696 -1.885 8.107 0.00 0.00 H+0 HETATM 136 H UNK 0 0.008 0.139 7.292 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.786 1.331 9.036 0.00 0.00 H+0 HETATM 138 H UNK 0 0.839 1.179 9.906 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.578 -0.549 10.101 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.387 -0.082 11.385 0.00 0.00 H+0 HETATM 141 H UNK 0 1.368 -1.332 10.315 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.078 -2.482 10.448 0.00 0.00 H+0 HETATM 143 H UNK 0 0.658 -1.900 5.820 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.088 -1.678 5.990 0.00 0.00 H+0 HETATM 145 H UNK 0 0.333 -4.330 5.543 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.487 -4.098 5.813 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.812 -3.275 3.736 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.351 -2.236 3.796 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.229 -3.959 3.320 0.00 0.00 H+0 HETATM 150 H UNK 0 0.618 -2.250 -3.460 0.00 0.00 H+0 HETATM 151 H UNK 0 1.484 0.523 -3.999 0.00 0.00 H+0 HETATM 152 H UNK 0 2.121 -1.017 -5.880 0.00 0.00 H+0 HETATM 153 H UNK 0 0.451 -1.592 -5.998 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.142 0.902 -6.768 0.00 0.00 H+0 HETATM 155 H UNK 0 0.011 -0.398 -8.567 0.00 0.00 H+0 HETATM 156 H UNK 0 1.487 0.648 -8.804 0.00 0.00 H+0 HETATM 157 H UNK 0 1.662 -1.052 -8.129 0.00 0.00 H+0 HETATM 158 H UNK 0 2.733 1.096 -5.994 0.00 0.00 H+0 HETATM 159 H UNK 0 2.232 1.867 -7.586 0.00 0.00 H+0 HETATM 160 H UNK 0 1.471 2.354 -6.039 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.731 -0.006 -5.759 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.765 1.207 -2.220 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.069 1.893 -3.254 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.287 2.098 -3.694 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.839 -0.724 -2.328 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.016 -1.697 -3.789 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.350 -1.572 -3.047 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.811 0.403 -4.000 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.811 -0.043 -6.953 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.212 -0.587 -6.717 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.161 -1.502 -5.646 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.690 -0.211 -3.721 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.070 1.158 -4.298 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.002 1.736 -5.574 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.544 1.883 -3.798 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.447 -0.660 -4.207 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.557 -1.780 -5.234 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.231 -1.788 -3.443 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.735 1.457 -8.257 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.014 3.629 -8.957 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.053 4.107 -7.221 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.611 3.784 -9.073 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.504 4.122 -7.278 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.176 6.002 -8.484 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.208 8.207 -8.866 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.374 8.941 -8.184 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.270 8.056 -6.893 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.898 9.594 -7.546 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.540 7.922 -10.328 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.256 7.701 -10.996 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.063 10.155 -9.735 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.649 9.802 -11.207 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.529 10.054 -9.455 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.356 11.963 -11.488 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.924 12.136 -10.521 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.691 12.963 -9.041 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 91 92 CONECT 4 3 5 93 94 CONECT 5 4 6 95 96 CONECT 6 5 7 97 98 CONECT 7 6 8 9 99 CONECT 8 7 100 101 102 CONECT 9 7 10 103 104 CONECT 10 9 11 49 105 CONECT 11 10 12 106 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 107 CONECT 15 14 108 109 110 CONECT 16 14 17 111 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 112 CONECT 20 19 113 114 115 CONECT 21 19 22 116 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 36 117 CONECT 25 24 26 118 119 CONECT 26 25 27 28 120 CONECT 27 26 121 122 123 CONECT 28 26 29 124 125 CONECT 29 28 30 31 126 CONECT 30 29 127 CONECT 31 29 32 128 129 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 130 131 CONECT 35 34 132 133 134 CONECT 36 24 37 135 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 43 136 CONECT 40 39 41 137 138 CONECT 41 40 42 139 140 CONECT 42 41 43 141 142 CONECT 43 42 44 39 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 143 144 CONECT 47 46 48 145 146 CONECT 48 47 147 148 149 CONECT 49 10 50 51 CONECT 50 49 CONECT 51 49 52 150 CONECT 52 51 53 57 151 CONECT 53 52 54 152 153 CONECT 54 53 55 56 154 CONECT 55 54 155 156 157 CONECT 56 54 158 159 160 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 161 CONECT 60 59 61 62 63 CONECT 61 60 162 163 164 CONECT 62 60 165 166 167 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 168 CONECT 66 65 67 71 169 CONECT 67 66 68 170 171 CONECT 68 67 69 70 172 CONECT 69 68 173 174 175 CONECT 70 68 176 177 178 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 74 179 CONECT 74 73 75 180 181 CONECT 75 74 76 182 183 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 184 CONECT 79 78 80 81 185 CONECT 80 79 186 187 188 CONECT 81 79 82 189 190 CONECT 82 81 83 191 CONECT 83 82 84 192 193 CONECT 84 83 85 194 195 CONECT 85 84 196 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 3 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 8 CONECT 103 9 CONECT 104 9 CONECT 105 10 CONECT 106 11 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 19 CONECT 113 20 CONECT 114 20 CONECT 115 20 CONECT 116 21 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 26 CONECT 121 27 CONECT 122 27 CONECT 123 27 CONECT 124 28 CONECT 125 28 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 31 CONECT 130 34 CONECT 131 34 CONECT 132 35 CONECT 133 35 CONECT 134 35 CONECT 135 36 CONECT 136 39 CONECT 137 40 CONECT 138 40 CONECT 139 41 CONECT 140 41 CONECT 141 42 CONECT 142 42 CONECT 143 46 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 48 CONECT 148 48 CONECT 149 48 CONECT 150 51 CONECT 151 52 CONECT 152 53 CONECT 153 53 CONECT 154 54 CONECT 155 55 CONECT 156 55 CONECT 157 55 CONECT 158 56 CONECT 159 56 CONECT 160 56 CONECT 161 59 CONECT 162 61 CONECT 163 61 CONECT 164 61 CONECT 165 62 CONECT 166 62 CONECT 167 62 CONECT 168 65 CONECT 169 66 CONECT 170 67 CONECT 171 67 CONECT 172 68 CONECT 173 69 CONECT 174 69 CONECT 175 69 CONECT 176 70 CONECT 177 70 CONECT 178 70 CONECT 179 73 CONECT 180 74 CONECT 181 74 CONECT 182 75 CONECT 183 75 CONECT 184 78 CONECT 185 79 CONECT 186 80 CONECT 187 80 CONECT 188 80 CONECT 189 81 CONECT 190 81 CONECT 191 82 CONECT 192 83 CONECT 193 83 CONECT 194 84 CONECT 195 84 CONECT 196 85 MASTER 0 0 0 0 0 0 0 0 196 0 392 0 END SMILES for NP0006387 (Culicinin A)[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006387 (Culicinin A)InChI=1S/C61H111N11O13/c1-15-18-19-20-23-39(8)33-48(57(82)68-47(31-38(6)7)58(83)71-61(13,14)60(85)70-46(30-37(4)5)55(80)63-26-25-51(76)64-41(10)36-62-27-29-73)67-54(79)43(12)65-53(78)42(11)66-56(81)49(34-40(9)32-45(75)35-44(74)17-3)69-59(84)50-24-21-28-72(50)52(77)22-16-2/h37-43,45-50,62,73,75H,15-36H2,1-14H3,(H,63,80)(H,64,76)(H,65,78)(H,66,81)(H,67,79)(H,68,82)(H,69,84)(H,70,85)(H,71,83)/t39-,40+,41+,42-,43-,45+,46+,47+,48-,49+,50+/m1/s1 3D Structure for NP0006387 (Culicinin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H111N11O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1206.6230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1205.83628 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4R,6S)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-[(1R)-1-{[(1R)-1-{[(1R,3R)-1-{[(1S)-1-[(1-{[(1S)-1-[(2-{[(2S)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-methylnonyl]carbamoyl}ethyl]carbamoyl}ethyl]-4-methyl-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4R,6S)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-[(1R)-1-{[(1R)-1-{[(1R,3R)-1-{[(1S)-1-[(1-{[(1S)-1-[(2-{[(2S)-1-[(2-hydroxyethyl)amino]propan-2-yl]carbamoyl}ethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-methylnonyl]carbamoyl}ethyl]carbamoyl}ethyl]-4-methyl-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC(C)C[C@@H](NC(=O)C(C)NC(=O)C(C)NC(=O)[C@H](CC(C)CC(O)CC(=O)CC)NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NC(C)CNCCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H111N11O13/c1-15-18-19-20-23-39(8)33-48(57(82)68-47(31-38(6)7)58(83)71-61(13,14)60(85)70-46(30-37(4)5)55(80)63-26-25-51(76)64-41(10)36-62-27-29-73)67-54(79)43(12)65-53(78)42(11)66-56(81)49(34-40(9)32-45(75)35-44(74)17-3)69-59(84)50-24-21-28-72(50)52(77)22-16-2/h37-43,45-50,62,73,75H,15-36H2,1-14H3,(H,63,80)(H,64,76)(H,65,78)(H,66,81)(H,67,79)(H,68,82)(H,69,84)(H,70,85)(H,71,83)/t39?,40?,41?,42?,43?,45?,46-,47-,48+,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJXDZMZJRPACBP-UEZYYHOCSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001071 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
