Showing NP-Card for Culicinin D (NP0006390)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:25:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006390 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Culicinin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Culicinin D is found in Culicinomyces and Culicinomyces clavisporus LL-12I252. Culicinin D was first documented in 2006 (PMID: 16724832). 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}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-4-methyl-8-oxodecanimidic acid (PMID: 32631536) (PMID: 32229061) (PMID: 31152989) (PMID: 26252224). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006390 (Culicinin D)
Mrv1652307012119053D
202202 0 0 0 0 999 V2000
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76186 1 0 0 0 0
76187 1 0 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
80190 1 0 0 0 0
81191 1 1 0 0 0
82192 1 0 0 0 0
82193 1 0 0 0 0
82194 1 0 0 0 0
83195 1 0 0 0 0
83196 1 0 0 0 0
84197 1 0 0 0 0
85198 1 0 0 0 0
85199 1 0 0 0 0
86200 1 0 0 0 0
86201 1 0 0 0 0
87202 1 0 0 0 0
M END
3D MOL for NP0006390 (Culicinin D)
RDKit 3D
202202 0 0 0 0 0 0 0 0999 V2000
-3.2151 -5.6676 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -5.2301 -5.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 -4.1139 -6.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 -2.9636 -6.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 -1.8004 -6.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 -1.1701 -7.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -0.5714 -6.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6003 0.0323 -6.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 0.3508 -5.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 1.0361 -4.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4150 1.8872 -4.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 1.9988 -4.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 1.2222 -3.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 3.0277 -5.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9468 4.3654 -4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 2.9421 -6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 3.1099 -4.7321 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5194 3.2075 -3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 3.1546 -2.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 3.3671 -3.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3107 4.7437 -3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7183 2.3718 -4.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 3.2615 -1.8574 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 3.8983 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 4.6133 -0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 3.7381 0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8792 2.9586 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7328 2.7167 1.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2478 3.9623 2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1994 1.7674 2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9708 0.3546 2.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2294 -0.0948 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6103 -0.4696 3.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3650 -1.8836 3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0151 -2.5808 4.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5150 -2.5136 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2400 -4.0156 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 3.4396 1.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5726 2.6821 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 2.2538 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 2.2724 2.4597 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2137 1.8659 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 1.4037 3.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 1.9238 4.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 2.9938 3.6008 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 4.2806 4.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 5.1892 3.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 4.5658 5.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6969 5.9619 5.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 6.0826 7.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 1.7783 -3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 3.0227 -3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 1.3649 -2.9025 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 2.3646 -2.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9654 2.3237 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9751 3.2761 -1.9957 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3158 2.8092 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 3.5756 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 1.9702 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 1.8177 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 1.7210 0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 1.2978 1.6283 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1722 1.1455 2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 2.3520 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 0.0186 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -0.4558 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 -0.7260 2.1463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -1.9934 1.7096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2370 -2.2574 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -3.5789 1.6891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8662 -3.5891 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -3.8260 2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -3.0363 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 -2.8238 3.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -4.1751 1.5063 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 -5.1925 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 -4.5085 2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6347 -5.4939 2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 -6.7159 2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9272 -5.0270 2.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9385 -5.9758 3.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2103 -5.7349 4.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2250 -5.6991 2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0230 -5.7992 1.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1519 -5.5628 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6921 -4.1675 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0890 -3.7389 1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -5.6432 -6.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -6.6608 -4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 -4.9407 -4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 -4.9390 -4.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 -6.1376 -6.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 -4.4046 -7.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -3.7998 -6.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 -2.7272 -5.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6461 -3.3398 -5.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -2.1773 -7.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -1.0650 -6.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 -0.3106 -8.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -1.8633 -8.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 -1.4006 -5.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -0.1146 -6.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 1.0782 -7.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -0.5296 -7.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 1.1301 -6.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 -0.2169 -5.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 0.2314 -3.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0779 2.6019 -5.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 5.2291 -5.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 4.3849 -5.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 4.3843 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 3.6484 -7.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 1.9270 -6.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 3.2778 -7.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 3.1070 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 4.9048 -3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 4.7347 -4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 5.5696 -3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 2.7990 -5.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 2.1800 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.4134 -4.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3124 2.6295 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 4.8396 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5524 3.4825 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7459 1.9458 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7179 2.1993 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4946 4.7520 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1882 4.3548 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5622 3.6671 3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2680 2.1158 3.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9625 1.7280 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2657 0.2824 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9472 0.2982 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7900 0.0433 4.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5069 -0.3913 4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5849 -2.3466 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -2.1304 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 -4.3873 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2382 -4.5093 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7652 -4.2380 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 3.8493 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 1.2281 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 2.6908 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 0.9748 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 1.8057 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 0.3103 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 2.3160 5.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 1.1190 4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 4.3252 5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 3.8930 6.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 6.2387 6.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 6.7274 5.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 5.2776 7.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 5.8269 8.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 7.0223 7.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 0.4206 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 3.3428 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 1.2819 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 2.3772 -3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7735 4.3071 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1079 2.2349 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0121 3.6416 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7511 2.1134 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4970 3.9593 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9117 2.7610 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0486 4.4327 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9656 1.7274 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 1.7099 3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 0.1028 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 1.5028 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 3.2584 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 2.0408 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 2.6487 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -0.4200 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -2.0022 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -2.3371 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -1.5122 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -4.4435 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 -2.9951 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -3.3079 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -4.6577 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -4.4261 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -2.8461 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 -4.3949 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -4.3226 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 -5.9799 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -5.6224 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 -4.0417 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 -3.7030 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6235 -6.9947 3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9913 -6.2039 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9985 -3.4459 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6112 -4.2115 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -2.8924 1.7482 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
14 12 1 1
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
18 19 2 0
20 18 1 1
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
26 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
10 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
54 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
62 65 1 6
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
68 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
45 41 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
3 93 1 0
3 94 1 0
4 95 1 0
4 96 1 0
5 97 1 0
5 98 1 0
6 99 1 0
6100 1 0
7101 1 1
8102 1 0
8103 1 0
8104 1 0
9105 1 0
9106 1 0
10107 1 1
11108 1 0
15109 1 0
15110 1 0
15111 1 0
16112 1 0
16113 1 0
16114 1 0
17115 1 0
21116 1 0
21117 1 0
21118 1 0
22119 1 0
22120 1 0
22121 1 0
23122 1 0
26123 1 1
27124 1 0
27125 1 0
28126 1 6
29127 1 0
29128 1 0
29129 1 0
30130 1 0
30131 1 0
31132 1 6
32133 1 0
33134 1 0
33135 1 0
36136 1 0
36137 1 0
37138 1 0
37139 1 0
37140 1 0
38141 1 0
41142 1 1
42143 1 0
42144 1 0
43145 1 0
43146 1 0
44147 1 0
44148 1 0
48149 1 0
48150 1 0
49151 1 0
49152 1 0
50153 1 0
50154 1 0
50155 1 0
53156 1 0
54157 1 6
55158 1 0
55159 1 0
56160 1 6
57161 1 0
57162 1 0
57163 1 0
58164 1 0
58165 1 0
58166 1 0
61167 1 0
63168 1 0
63169 1 0
63170 1 0
64171 1 0
64172 1 0
64173 1 0
67174 1 0
68175 1 6
69176 1 0
69177 1 0
70178 1 6
71179 1 0
71180 1 0
71181 1 0
72182 1 0
72183 1 0
72184 1 0
75185 1 0
76186 1 0
76187 1 0
77188 1 0
77189 1 0
80190 1 0
81191 1 1
82192 1 0
82193 1 0
82194 1 0
83195 1 0
83196 1 0
84197 1 0
85198 1 0
85199 1 0
86200 1 0
86201 1 0
87202 1 0
M END
3D SDF for NP0006390 (Culicinin D)
Mrv1652307012119053D
202202 0 0 0 0 999 V2000
-3.2151 -5.6676 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 -5.2301 -5.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8597 -4.1139 -6.6365 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6041 -2.9636 -6.0086 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7317 -1.8004 -6.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4789 -1.1701 -7.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6096 -0.5714 -6.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6003 0.0323 -6.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 0.3508 -5.4262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6137 1.0361 -4.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4150 1.8872 -4.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 1.9988 -4.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 1.2222 -3.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 3.0277 -5.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9468 4.3654 -4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 2.9421 -6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 3.1099 -4.7321 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5194 3.2075 -3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 3.1546 -2.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 3.3671 -3.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3107 4.7437 -3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7183 2.3718 -4.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 3.2615 -1.8574 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 3.8983 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 4.6133 -0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 3.7381 0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8792 2.9586 0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7328 2.7167 1.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2478 3.9623 2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1994 1.7674 2.7460 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9708 0.3546 2.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2294 -0.0948 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6103 -0.4696 3.4558 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3650 -1.8836 3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0151 -2.5808 4.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5150 -2.5136 1.8652 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2400 -4.0156 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 3.4396 1.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5726 2.6821 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 2.2538 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 2.2724 2.4597 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2137 1.8659 1.8920 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5282 1.4037 3.1811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4009 1.9238 4.3362 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1554 2.9938 3.6008 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 4.2806 4.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 5.1892 3.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 4.5658 5.4406 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6969 5.9619 5.9254 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9591 6.0826 7.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 1.7783 -3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 3.0227 -3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7630 1.3649 -2.9025 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 2.3646 -2.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9654 2.3237 -2.4601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9751 3.2761 -1.9957 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3158 2.8092 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 3.5756 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 1.9702 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 1.8177 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 1.7210 0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 1.2978 1.6283 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1722 1.1455 2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 2.3520 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 0.0186 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -0.4558 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 -0.7260 2.1463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -1.9934 1.7096 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2370 -2.2574 2.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7596 -3.5789 1.6891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8662 -3.5891 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -3.8260 2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -3.0363 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 -2.8238 3.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -4.1751 1.5063 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 -5.1925 1.9518 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6156 -4.5085 2.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6347 -5.4939 2.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 -6.7159 2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9272 -5.0270 2.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9385 -5.9758 3.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2103 -5.7349 4.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2250 -5.6991 2.5295 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0230 -5.7992 1.1291 N 0 0 1 0 0 0 0 0 0 0 0 0
-10.1519 -5.5628 0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6921 -4.1675 0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0890 -3.7389 1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -5.6432 -6.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -6.6608 -4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 -4.9407 -4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 -4.9390 -4.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 -6.1376 -6.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 -4.4046 -7.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -3.7998 -6.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 -2.7272 -5.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6461 -3.3398 -5.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -2.1773 -7.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -1.0650 -6.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 -0.3106 -8.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -1.8633 -8.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 -1.4006 -5.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 -0.1146 -6.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 1.0782 -7.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -0.5296 -7.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 1.1301 -6.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 -0.2169 -5.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 0.2314 -3.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0779 2.6019 -5.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 5.2291 -5.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 4.3849 -5.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 4.3843 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 3.6484 -7.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 1.9270 -6.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 3.2778 -7.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 3.1070 -5.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 4.9048 -3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 4.7347 -4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8320 5.5696 -3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 2.7990 -5.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 2.1800 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.4134 -4.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3124 2.6295 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 4.8396 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5524 3.4825 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7459 1.9458 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7179 2.1993 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4946 4.7520 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1882 4.3548 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5622 3.6671 3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2680 2.1158 3.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9625 1.7280 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2657 0.2824 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9472 0.2982 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7900 0.0433 4.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5069 -0.3913 4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5849 -2.3466 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -2.1304 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 -4.3873 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2382 -4.5093 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7652 -4.2380 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 3.8493 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 1.2281 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 2.6908 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 0.9748 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 1.8057 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 0.3103 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 2.3160 5.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 1.1190 4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 4.3252 5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 3.8930 6.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 6.2387 6.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 6.7274 5.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 5.2776 7.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 5.8269 8.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 7.0223 7.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 0.4206 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 3.3428 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 1.2819 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 2.3772 -3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7735 4.3071 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1079 2.2349 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0121 3.6416 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7511 2.1134 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4970 3.9593 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9117 2.7610 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0486 4.4327 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9656 1.7274 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 1.7099 3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 0.1028 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 1.5028 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 3.2584 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 2.0408 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 2.6487 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -0.4200 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -2.0022 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -2.3371 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -1.5122 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -4.4435 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 -2.9951 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -3.3079 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -4.6577 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -4.4261 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -2.8461 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 -4.3949 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -4.3226 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 -5.9799 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -5.6224 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 -4.0417 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 -3.7030 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1171 -3.9927 2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6235 -6.9947 3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -6.3317 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0392 -4.6543 5.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2345 -6.0286 5.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9340 -6.5187 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6433 -4.7552 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2525 -5.1521 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9873 -5.9404 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9913 -6.2039 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9985 -3.4459 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6112 -4.2115 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -2.8924 1.7482 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
14 12 1 1 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
20 18 1 1 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 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 1 0 0 0 0
26 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 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 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
10 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
54 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
62 65 1 6 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
68 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
45 41 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
2 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 0 0 0 0
5 98 1 0 0 0 0
6 99 1 0 0 0 0
6100 1 0 0 0 0
7101 1 1 0 0 0
8102 1 0 0 0 0
8103 1 0 0 0 0
8104 1 0 0 0 0
9105 1 0 0 0 0
9106 1 0 0 0 0
10107 1 1 0 0 0
11108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
16112 1 0 0 0 0
16113 1 0 0 0 0
16114 1 0 0 0 0
17115 1 0 0 0 0
21116 1 0 0 0 0
21117 1 0 0 0 0
21118 1 0 0 0 0
22119 1 0 0 0 0
22120 1 0 0 0 0
22121 1 0 0 0 0
23122 1 0 0 0 0
26123 1 1 0 0 0
27124 1 0 0 0 0
27125 1 0 0 0 0
28126 1 6 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
29129 1 0 0 0 0
30130 1 0 0 0 0
30131 1 0 0 0 0
31132 1 6 0 0 0
32133 1 0 0 0 0
33134 1 0 0 0 0
33135 1 0 0 0 0
36136 1 0 0 0 0
36137 1 0 0 0 0
37138 1 0 0 0 0
37139 1 0 0 0 0
37140 1 0 0 0 0
38141 1 0 0 0 0
41142 1 1 0 0 0
42143 1 0 0 0 0
42144 1 0 0 0 0
43145 1 0 0 0 0
43146 1 0 0 0 0
44147 1 0 0 0 0
44148 1 0 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
49151 1 0 0 0 0
49152 1 0 0 0 0
50153 1 0 0 0 0
50154 1 0 0 0 0
50155 1 0 0 0 0
53156 1 0 0 0 0
54157 1 6 0 0 0
55158 1 0 0 0 0
55159 1 0 0 0 0
56160 1 6 0 0 0
57161 1 0 0 0 0
57162 1 0 0 0 0
57163 1 0 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
58166 1 0 0 0 0
61167 1 0 0 0 0
63168 1 0 0 0 0
63169 1 0 0 0 0
63170 1 0 0 0 0
64171 1 0 0 0 0
64172 1 0 0 0 0
64173 1 0 0 0 0
67174 1 0 0 0 0
68175 1 6 0 0 0
69176 1 0 0 0 0
69177 1 0 0 0 0
70178 1 6 0 0 0
71179 1 0 0 0 0
71180 1 0 0 0 0
71181 1 0 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
75185 1 0 0 0 0
76186 1 0 0 0 0
76187 1 0 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
80190 1 0 0 0 0
81191 1 1 0 0 0
82192 1 0 0 0 0
82193 1 0 0 0 0
82194 1 0 0 0 0
83195 1 0 0 0 0
83196 1 0 0 0 0
84197 1 0 0 0 0
85198 1 0 0 0 0
85199 1 0 0 0 0
86200 1 0 0 0 0
86201 1 0 0 0 0
87202 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006390
> <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(N([H])C(=O)C(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])[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/C63H115N11O13/c1-17-20-21-22-25-41(8)35-48(54(81)67-47(33-40(6)7)55(82)71-61(11,12)58(85)69-46(32-39(4)5)53(80)65-28-27-51(78)66-43(10)38-64-29-31-75)70-59(86)62(13,14)73-60(87)63(15,16)72-56(83)49(36-42(9)34-45(77)37-44(76)19-3)68-57(84)50-26-23-30-74(50)52(79)24-18-2/h39-43,45-50,64,75,77H,17-38H2,1-16H3,(H,65,80)(H,66,78)(H,67,81)(H,68,84)(H,69,85)(H,70,86)(H,71,82)(H,72,83)(H,73,87)/t41-,42+,43+,45-,46+,47+,48-,49+,50+/m1/s1
> <INCHI_KEY>
CFLQJUVAEKRCNF-MDGXLCHUSA-N
> <FORMULA>
C63H115N11O13
> <MOLECULAR_WEIGHT>
1234.677
> <EXACT_MASS>
1233.867582807
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
202
> <JCHEM_AVERAGE_POLARIZABILITY>
139.93974337554212
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4R,6R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-{1-[(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}-1-methylethyl)carbamoyl]-1-methylethyl}-4-methyl-8-oxodecanamide
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
3.163201084000005
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.015889205204232
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.581351696094023
> <JCHEM_PKA_STRONGEST_BASIC>
9.181712269179565
> <JCHEM_POLAR_SURFACE_AREA>
351.7699999999999
> <JCHEM_REFRACTIVITY>
332.59840000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.93e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-{1-[(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}-1-methylethyl)carbamoyl]-1-methylethyl}-4-methyl-8-oxodecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006390 (Culicinin D)
RDKit 3D
202202 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0006390 (Culicinin D)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 -3.215 -5.668 -5.243 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.807 -5.230 -5.629 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.860 -4.114 -6.636 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.604 -2.964 -6.009 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.732 -1.800 -6.923 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.479 -1.170 -7.388 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.610 -0.571 -6.301 0.00 0.00 C+0 HETATM 8 C UNK 0 0.600 0.032 -6.948 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.359 0.351 -5.426 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.614 1.036 -4.330 0.00 0.00 C+0 HETATM 11 N UNK 0 0.415 1.887 -4.794 0.00 0.00 N+0 HETATM 12 C UNK 0 1.772 1.999 -4.482 0.00 0.00 C+0 HETATM 13 O UNK 0 2.288 1.222 -3.649 0.00 0.00 O+0 HETATM 14 C UNK 0 2.638 3.028 -5.107 0.00 0.00 C+0 HETATM 15 C UNK 0 1.947 4.365 -4.773 0.00 0.00 C+0 HETATM 16 C UNK 0 2.563 2.942 -6.625 0.00 0.00 C+0 HETATM 17 N UNK 0 3.978 3.110 -4.732 0.00 0.00 N+0 HETATM 18 C UNK 0 4.519 3.208 -3.407 0.00 0.00 C+0 HETATM 19 O UNK 0 3.695 3.155 -2.478 0.00 0.00 O+0 HETATM 20 C UNK 0 5.945 3.367 -3.179 0.00 0.00 C+0 HETATM 21 C UNK 0 6.311 4.744 -3.790 0.00 0.00 C+0 HETATM 22 C UNK 0 6.718 2.372 -4.083 0.00 0.00 C+0 HETATM 23 N UNK 0 6.458 3.261 -1.857 0.00 0.00 N+0 HETATM 24 C UNK 0 5.978 3.898 -0.686 0.00 0.00 C+0 HETATM 25 O UNK 0 4.956 4.613 -0.788 0.00 0.00 O+0 HETATM 26 C UNK 0 6.667 3.738 0.666 0.00 0.00 C+0 HETATM 27 C UNK 0 7.879 2.959 0.543 0.00 0.00 C+0 HETATM 28 C UNK 0 8.733 2.717 1.739 0.00 0.00 C+0 HETATM 29 C UNK 0 9.248 3.962 2.398 0.00 0.00 C+0 HETATM 30 C UNK 0 8.199 1.767 2.746 0.00 0.00 C+0 HETATM 31 C UNK 0 7.971 0.355 2.233 0.00 0.00 C+0 HETATM 32 O UNK 0 9.229 -0.095 1.794 0.00 0.00 O+0 HETATM 33 C UNK 0 7.610 -0.470 3.456 0.00 0.00 C+0 HETATM 34 C UNK 0 7.365 -1.884 3.195 0.00 0.00 C+0 HETATM 35 O UNK 0 7.015 -2.581 4.135 0.00 0.00 O+0 HETATM 36 C UNK 0 7.515 -2.514 1.865 0.00 0.00 C+0 HETATM 37 C UNK 0 7.240 -4.016 1.984 0.00 0.00 C+0 HETATM 38 N UNK 0 5.720 3.440 1.712 0.00 0.00 N+0 HETATM 39 C UNK 0 4.573 2.682 1.549 0.00 0.00 C+0 HETATM 40 O UNK 0 4.388 2.254 0.329 0.00 0.00 O+0 HETATM 41 C UNK 0 3.564 2.272 2.460 0.00 0.00 C+0 HETATM 42 C UNK 0 2.214 1.866 1.892 0.00 0.00 C+0 HETATM 43 C UNK 0 1.528 1.404 3.181 0.00 0.00 C+0 HETATM 44 C UNK 0 2.401 1.924 4.336 0.00 0.00 C+0 HETATM 45 N UNK 0 3.155 2.994 3.601 0.00 0.00 N+0 HETATM 46 C UNK 0 3.235 4.281 4.142 0.00 0.00 C+0 HETATM 47 O UNK 0 3.838 5.189 3.559 0.00 0.00 O+0 HETATM 48 C UNK 0 2.580 4.566 5.441 0.00 0.00 C+0 HETATM 49 C UNK 0 2.697 5.962 5.925 0.00 0.00 C+0 HETATM 50 C UNK 0 1.959 6.083 7.272 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.605 1.778 -3.496 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.273 3.023 -3.327 0.00 0.00 O+0 HETATM 53 N UNK 0 -2.763 1.365 -2.902 0.00 0.00 N+0 HETATM 54 C UNK 0 -3.572 2.365 -2.085 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.965 2.324 -2.460 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.975 3.276 -1.996 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.316 2.809 -2.654 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.295 3.576 -0.608 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.228 1.970 -0.702 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.901 1.818 -0.561 0.00 0.00 O+0 HETATM 61 N UNK 0 -3.966 1.721 0.422 0.00 0.00 N+0 HETATM 62 C UNK 0 -3.182 1.298 1.628 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.172 1.145 2.766 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.168 2.352 1.891 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.526 0.019 1.319 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.745 -0.456 0.140 0.00 0.00 O+0 HETATM 67 N UNK 0 -1.709 -0.726 2.146 0.00 0.00 N+0 HETATM 68 C UNK 0 -1.109 -1.993 1.710 0.00 0.00 C+0 HETATM 69 C UNK 0 0.237 -2.257 2.218 0.00 0.00 C+0 HETATM 70 C UNK 0 0.760 -3.579 1.689 0.00 0.00 C+0 HETATM 71 C UNK 0 0.866 -3.589 0.182 0.00 0.00 C+0 HETATM 72 C UNK 0 2.181 -3.826 2.226 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.065 -3.036 2.262 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.557 -2.824 3.389 0.00 0.00 O+0 HETATM 75 N UNK 0 -2.369 -4.175 1.506 0.00 0.00 N+0 HETATM 76 C UNK 0 -3.289 -5.192 1.952 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.616 -4.508 2.149 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.635 -5.494 2.559 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.343 -6.716 2.576 0.00 0.00 O+0 HETATM 80 N UNK 0 -6.927 -5.027 2.922 0.00 0.00 N+0 HETATM 81 C UNK 0 -7.939 -5.976 3.307 0.00 0.00 C+0 HETATM 82 C UNK 0 -8.210 -5.735 4.795 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.225 -5.699 2.530 0.00 0.00 C+0 HETATM 84 N UNK 0 -9.023 -5.799 1.129 0.00 0.00 N+0 HETATM 85 C UNK 0 -10.152 -5.563 0.317 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.692 -4.168 0.266 0.00 0.00 C+0 HETATM 87 O UNK 0 -11.089 -3.739 1.511 0.00 0.00 O+0 HETATM 88 H UNK 0 -3.838 -5.643 -6.173 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.150 -6.661 -4.787 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.590 -4.941 -4.504 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.222 -4.939 -4.755 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.327 -6.138 -6.082 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.350 -4.405 -7.570 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.827 -3.800 -6.870 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.189 -2.727 -5.018 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.646 -3.340 -5.816 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.263 -2.177 -7.846 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.439 -1.065 -6.475 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.737 -0.311 -8.058 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.894 -1.863 -8.033 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.217 -1.401 -5.629 0.00 0.00 H+0 HETATM 102 H UNK 0 1.544 -0.115 -6.363 0.00 0.00 H+0 HETATM 103 H UNK 0 0.454 1.078 -7.259 0.00 0.00 H+0 HETATM 104 H UNK 0 0.813 -0.530 -7.924 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.866 1.130 -6.089 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.250 -0.217 -5.026 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.235 0.231 -3.627 0.00 0.00 H+0 HETATM 108 H UNK 0 0.078 2.602 -5.543 0.00 0.00 H+0 HETATM 109 H UNK 0 2.515 5.229 -5.131 0.00 0.00 H+0 HETATM 110 H UNK 0 0.979 4.385 -5.338 0.00 0.00 H+0 HETATM 111 H UNK 0 1.684 4.384 -3.697 0.00 0.00 H+0 HETATM 112 H UNK 0 3.318 3.648 -7.017 0.00 0.00 H+0 HETATM 113 H UNK 0 2.856 1.927 -6.978 0.00 0.00 H+0 HETATM 114 H UNK 0 1.583 3.278 -7.008 0.00 0.00 H+0 HETATM 115 H UNK 0 4.737 3.107 -5.485 0.00 0.00 H+0 HETATM 116 H UNK 0 7.383 4.905 -3.846 0.00 0.00 H+0 HETATM 117 H UNK 0 5.895 4.735 -4.820 0.00 0.00 H+0 HETATM 118 H UNK 0 5.832 5.570 -3.221 0.00 0.00 H+0 HETATM 119 H UNK 0 6.865 2.799 -5.091 0.00 0.00 H+0 HETATM 120 H UNK 0 7.721 2.180 -3.659 0.00 0.00 H+0 HETATM 121 H UNK 0 6.176 1.413 -4.121 0.00 0.00 H+0 HETATM 122 H UNK 0 7.312 2.630 -1.738 0.00 0.00 H+0 HETATM 123 H UNK 0 6.953 4.840 0.848 0.00 0.00 H+0 HETATM 124 H UNK 0 8.552 3.482 -0.204 0.00 0.00 H+0 HETATM 125 H UNK 0 7.746 1.946 0.072 0.00 0.00 H+0 HETATM 126 H UNK 0 9.718 2.199 1.383 0.00 0.00 H+0 HETATM 127 H UNK 0 8.495 4.752 2.504 0.00 0.00 H+0 HETATM 128 H UNK 0 10.188 4.355 1.906 0.00 0.00 H+0 HETATM 129 H UNK 0 9.562 3.667 3.427 0.00 0.00 H+0 HETATM 130 H UNK 0 7.268 2.116 3.167 0.00 0.00 H+0 HETATM 131 H UNK 0 8.963 1.728 3.576 0.00 0.00 H+0 HETATM 132 H UNK 0 7.266 0.282 1.413 0.00 0.00 H+0 HETATM 133 H UNK 0 9.947 0.298 2.387 0.00 0.00 H+0 HETATM 134 H UNK 0 6.790 0.043 4.028 0.00 0.00 H+0 HETATM 135 H UNK 0 8.507 -0.391 4.134 0.00 0.00 H+0 HETATM 136 H UNK 0 8.585 -2.347 1.567 0.00 0.00 H+0 HETATM 137 H UNK 0 6.816 -2.130 1.117 0.00 0.00 H+0 HETATM 138 H UNK 0 6.573 -4.387 1.208 0.00 0.00 H+0 HETATM 139 H UNK 0 8.238 -4.509 2.031 0.00 0.00 H+0 HETATM 140 H UNK 0 6.765 -4.238 2.977 0.00 0.00 H+0 HETATM 141 H UNK 0 5.934 3.849 2.647 0.00 0.00 H+0 HETATM 142 H UNK 0 3.900 1.228 2.937 0.00 0.00 H+0 HETATM 143 H UNK 0 1.625 2.691 1.498 0.00 0.00 H+0 HETATM 144 H UNK 0 2.290 0.975 1.254 0.00 0.00 H+0 HETATM 145 H UNK 0 0.516 1.806 3.252 0.00 0.00 H+0 HETATM 146 H UNK 0 1.475 0.310 3.259 0.00 0.00 H+0 HETATM 147 H UNK 0 1.835 2.316 5.166 0.00 0.00 H+0 HETATM 148 H UNK 0 3.121 1.119 4.581 0.00 0.00 H+0 HETATM 149 H UNK 0 1.479 4.325 5.357 0.00 0.00 H+0 HETATM 150 H UNK 0 2.941 3.893 6.248 0.00 0.00 H+0 HETATM 151 H UNK 0 3.768 6.239 6.157 0.00 0.00 H+0 HETATM 152 H UNK 0 2.312 6.727 5.256 0.00 0.00 H+0 HETATM 153 H UNK 0 1.162 5.278 7.306 0.00 0.00 H+0 HETATM 154 H UNK 0 2.635 5.827 8.106 0.00 0.00 H+0 HETATM 155 H UNK 0 1.424 7.022 7.385 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.181 0.421 -2.941 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.103 3.343 -2.267 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.436 1.282 -2.276 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.016 2.377 -3.619 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.774 4.307 -2.490 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.108 2.235 -3.552 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.012 3.642 -2.748 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.751 2.113 -1.887 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.497 3.959 0.048 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.912 2.761 -0.114 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.049 4.433 -0.618 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.966 1.727 0.609 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.762 1.710 3.653 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.271 0.103 3.124 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.187 1.503 2.498 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.404 3.258 1.322 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.154 2.041 1.607 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.104 2.649 2.962 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.484 -0.420 3.111 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.178 -2.002 0.627 0.00 0.00 H+0 HETATM 176 H UNK 0 0.253 -2.337 3.330 0.00 0.00 H+0 HETATM 177 H UNK 0 1.009 -1.512 1.862 0.00 0.00 H+0 HETATM 178 H UNK 0 0.149 -4.444 2.021 0.00 0.00 H+0 HETATM 179 H UNK 0 1.764 -2.995 -0.140 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.029 -3.308 -0.359 0.00 0.00 H+0 HETATM 181 H UNK 0 1.105 -4.658 -0.099 0.00 0.00 H+0 HETATM 182 H UNK 0 2.107 -4.426 3.137 0.00 0.00 H+0 HETATM 183 H UNK 0 2.695 -2.846 2.358 0.00 0.00 H+0 HETATM 184 H UNK 0 2.734 -4.395 1.458 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.930 -4.323 0.564 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.368 -5.980 1.202 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.911 -5.622 2.912 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.889 -4.042 1.168 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.597 -3.703 2.890 0.00 0.00 H+0 HETATM 190 H UNK 0 -7.117 -3.993 2.904 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.624 -6.995 3.132 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.479 -6.332 5.366 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.039 -4.654 5.058 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.235 -6.029 5.029 0.00 0.00 H+0 HETATM 195 H UNK 0 -9.934 -6.519 2.852 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.643 -4.755 2.885 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.252 -5.152 0.847 0.00 0.00 H+0 HETATM 198 H UNK 0 -9.987 -5.940 -0.735 0.00 0.00 H+0 HETATM 199 H UNK 0 -10.991 -6.204 0.708 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.999 -3.446 -0.228 0.00 0.00 H+0 HETATM 201 H UNK 0 -11.611 -4.212 -0.372 0.00 0.00 H+0 HETATM 202 H UNK 0 -10.644 -2.892 1.748 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 92 CONECT 3 2 4 93 94 CONECT 4 3 5 95 96 CONECT 5 4 6 97 98 CONECT 6 5 7 99 100 CONECT 7 6 8 9 101 CONECT 8 7 102 103 104 CONECT 9 7 10 105 106 CONECT 10 9 11 51 107 CONECT 11 10 12 108 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 17 CONECT 15 14 109 110 111 CONECT 16 14 112 113 114 CONECT 17 14 18 115 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 23 CONECT 21 20 116 117 118 CONECT 22 20 119 120 121 CONECT 23 20 24 122 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 38 123 CONECT 27 26 28 124 125 CONECT 28 27 29 30 126 CONECT 29 28 127 128 129 CONECT 30 28 31 130 131 CONECT 31 30 32 33 132 CONECT 32 31 133 CONECT 33 31 34 134 135 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 136 137 CONECT 37 36 138 139 140 CONECT 38 26 39 141 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 45 142 CONECT 42 41 43 143 144 CONECT 43 42 44 145 146 CONECT 44 43 45 147 148 CONECT 45 44 46 41 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 149 150 CONECT 49 48 50 151 152 CONECT 50 49 153 154 155 CONECT 51 10 52 53 CONECT 52 51 CONECT 53 51 54 156 CONECT 54 53 55 59 157 CONECT 55 54 56 158 159 CONECT 56 55 57 58 160 CONECT 57 56 161 162 163 CONECT 58 56 164 165 166 CONECT 59 54 60 61 CONECT 60 59 CONECT 61 59 62 167 CONECT 62 61 63 64 65 CONECT 63 62 168 169 170 CONECT 64 62 171 172 173 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 174 CONECT 68 67 69 73 175 CONECT 69 68 70 176 177 CONECT 70 69 71 72 178 CONECT 71 70 179 180 181 CONECT 72 70 182 183 184 CONECT 73 68 74 75 CONECT 74 73 CONECT 75 73 76 185 CONECT 76 75 77 186 187 CONECT 77 76 78 188 189 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 190 CONECT 81 80 82 83 191 CONECT 82 81 192 193 194 CONECT 83 81 84 195 196 CONECT 84 83 85 197 CONECT 85 84 86 198 199 CONECT 86 85 87 200 201 CONECT 87 86 202 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 5 CONECT 99 6 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 8 CONECT 105 9 CONECT 106 9 CONECT 107 10 CONECT 108 11 CONECT 109 15 CONECT 110 15 CONECT 111 15 CONECT 112 16 CONECT 113 16 CONECT 114 16 CONECT 115 17 CONECT 116 21 CONECT 117 21 CONECT 118 21 CONECT 119 22 CONECT 120 22 CONECT 121 22 CONECT 122 23 CONECT 123 26 CONECT 124 27 CONECT 125 27 CONECT 126 28 CONECT 127 29 CONECT 128 29 CONECT 129 29 CONECT 130 30 CONECT 131 30 CONECT 132 31 CONECT 133 32 CONECT 134 33 CONECT 135 33 CONECT 136 36 CONECT 137 36 CONECT 138 37 CONECT 139 37 CONECT 140 37 CONECT 141 38 CONECT 142 41 CONECT 143 42 CONECT 144 42 CONECT 145 43 CONECT 146 43 CONECT 147 44 CONECT 148 44 CONECT 149 48 CONECT 150 48 CONECT 151 49 CONECT 152 49 CONECT 153 50 CONECT 154 50 CONECT 155 50 CONECT 156 53 CONECT 157 54 CONECT 158 55 CONECT 159 55 CONECT 160 56 CONECT 161 57 CONECT 162 57 CONECT 163 57 CONECT 164 58 CONECT 165 58 CONECT 166 58 CONECT 167 61 CONECT 168 63 CONECT 169 63 CONECT 170 63 CONECT 171 64 CONECT 172 64 CONECT 173 64 CONECT 174 67 CONECT 175 68 CONECT 176 69 CONECT 177 69 CONECT 178 70 CONECT 179 71 CONECT 180 71 CONECT 181 71 CONECT 182 72 CONECT 183 72 CONECT 184 72 CONECT 185 75 CONECT 186 76 CONECT 187 76 CONECT 188 77 CONECT 189 77 CONECT 190 80 CONECT 191 81 CONECT 192 82 CONECT 193 82 CONECT 194 82 CONECT 195 83 CONECT 196 83 CONECT 197 84 CONECT 198 85 CONECT 199 85 CONECT 200 86 CONECT 201 86 CONECT 202 87 MASTER 0 0 0 0 0 0 0 0 202 0 404 0 END SMILES for NP0006390 (Culicinin D)[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(N([H])C(=O)C(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])[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 NP0006390 (Culicinin D)InChI=1S/C63H115N11O13/c1-17-20-21-22-25-41(8)35-48(54(81)67-47(33-40(6)7)55(82)71-61(11,12)58(85)69-46(32-39(4)5)53(80)65-28-27-51(78)66-43(10)38-64-29-31-75)70-59(86)62(13,14)73-60(87)63(15,16)72-56(83)49(36-42(9)34-45(77)37-44(76)19-3)68-57(84)50-26-23-30-74(50)52(79)24-18-2/h39-43,45-50,64,75,77H,17-38H2,1-16H3,(H,65,80)(H,66,78)(H,67,81)(H,68,84)(H,69,85)(H,70,86)(H,71,82)(H,72,83)(H,73,87)/t41-,42+,43+,45-,46+,47+,48-,49+,50+/m1/s1 3D Structure for NP0006390 (Culicinin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H115N11O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1234.6770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1233.86758 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4R,6R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-{1-[(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}-1-methylethyl)carbamoyl]-1-methylethyl}-4-methyl-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4R,6R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}-6-hydroxy-N-{1-[(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}-1-methylethyl)carbamoyl]-1-methylethyl}-4-methyl-8-oxodecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC(C)C[C@@H](NC(=O)C(C)(C)NC(=O)C(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/C63H115N11O13/c1-17-20-21-22-25-41(8)35-48(54(81)67-47(33-40(6)7)55(82)71-61(11,12)58(85)69-46(32-39(4)5)53(80)65-28-27-51(78)66-43(10)38-64-29-31-75)70-59(86)62(13,14)73-60(87)63(15,16)72-56(83)49(36-42(9)34-45(77)37-44(76)19-3)68-57(84)50-26-23-30-74(50)52(79)24-18-2/h39-43,45-50,64,75,77H,17-38H2,1-16H3,(H,65,80)(H,66,78)(H,67,81)(H,68,84)(H,69,85)(H,70,86)(H,71,82)(H,72,83)(H,73,87)/t41?,42?,43?,45?,46-,47-,48+,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CFLQJUVAEKRCNF-MDGXLCHUSA-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 | NPA017072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24710334 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44583847 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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