Showing NP-Card for Bananamide E (NP0020848)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:11:48 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020848 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bananamide E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bananamide E is found in Pseudomonas sp. COW3. Based on a literature review very few articles have been published on Bananamide E. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020848 (Bananamide E)
Mrv1652307042107543D
169169 0 0 0 0 999 V2000
15.9697 0.2792 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2017 -1.0153 -1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0324 -1.6570 -0.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3591 -0.9472 0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7898 0.3907 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0737 0.9583 1.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9205 0.1159 1.9778 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8800 -0.0112 0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3259 1.3403 0.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6418 2.0164 1.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1621 3.2667 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 1.2250 2.0974 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3919 1.1027 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4296 1.8327 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 0.1605 1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.1036 0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3839 0.1549 -1.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3028 -0.6529 -1.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8911 -2.1487 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7567 -0.6208 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 0.0799 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -0.3258 2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 0.6660 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 0.7726 0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3089 2.2164 1.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3809 2.7004 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 2.4396 3.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 3.4706 1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 0.2414 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 -0.1046 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8619 -2.7046 1.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1691 -4.0674 1.8198 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.0909 -1.1633 2.9177 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0239 -0.1661 2.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5553 1.1399 3.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4517 2.2996 2.7751 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4639 2.6070 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 3.5182 3.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3975 -0.4155 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 -0.3184 4.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5578 -0.7174 2.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9170 -1.9074 1.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7923 -2.9348 1.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2305 -4.0453 0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6900 -1.7950 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9543 -1.5600 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3974 -1.8886 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7002 -1.1670 -2.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2181 0.0814 -2.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4471 1.2952 -1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9782 2.3478 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5489 1.2658 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1912 -1.2533 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7618 -2.4253 -1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 -0.2134 -1.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 0.3674 -3.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9516 1.7771 -3.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1152 2.2020 -4.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 2.7699 -2.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1207 4.1301 -2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0981 0.2403 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -0.4067 -3.8663 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 0.7372 -1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 0.3172 -0.6322 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7565 1.5999 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5292 0.2908 -2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9052 0.4335 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3990 1.1491 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9941 -0.8937 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6799 -1.7104 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2924 -2.7147 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2492 -1.8426 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0577 -0.8808 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5386 -1.6353 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6308 1.1141 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0950 0.4350 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8333 0.9447 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8061 2.0053 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4570 0.5364 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2563 -0.8937 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0836 -0.6708 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3366 -0.4602 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5859 1.1619 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1300 1.9594 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3153 2.1792 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8330 3.6252 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0121 1.7402 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 0.2426 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 -0.4198 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -1.3366 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 1.2372 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 0.0705 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0858 -0.3818 -3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -2.2560 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -2.6188 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 -2.6160 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1181 -0.8931 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2664 -1.3769 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2250 0.3453 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 1.0426 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 0.2279 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 2.8496 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 2.3196 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 3.2739 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 0.3017 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -0.2940 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 -3.3212 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1906 -4.0303 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3446 -6.1400 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0123 -5.3237 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7279 -6.0443 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -4.2775 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 -1.4497 3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 -0.0956 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4971 1.3179 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 0.9844 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5003 1.9638 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4874 2.4463 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2330 2.0098 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8002 3.6789 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3551 4.4436 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 3.5123 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8176 3.5037 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3108 0.0520 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6515 -2.4914 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9216 -2.4796 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6955 0.3903 -3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1254 2.2353 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3223 0.5079 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 0.2386 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7345 2.8249 -5.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7142 1.3501 -5.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 2.5589 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7043 4.6233 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8075 4.0009 -3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6737 1.8570 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 1.4376 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
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36118 1 6 0 0 0
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75169 1 0 0 0 0
M END
3D MOL for NP0020848 (Bananamide E)
RDKit 3D
169169 0 0 0 0 0 0 0 0999 V2000
15.9697 0.2792 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2017 -1.0153 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0324 -1.6570 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3591 -0.9472 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7898 0.3907 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0737 0.9583 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9205 0.1159 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8800 -0.0112 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3259 1.3403 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6418 2.0164 1.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1621 3.2667 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 1.2250 2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 1.1027 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4296 1.8327 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 0.1605 1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.1036 0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3839 0.1549 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -0.6529 -1.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8911 -2.1487 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7567 -0.6208 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 0.0799 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -0.3258 2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 0.6660 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 0.7726 0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3089 2.2164 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 2.7004 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 2.4396 3.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 3.4706 1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 0.2414 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 -0.1046 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8619 -2.7046 1.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1691 -4.0674 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
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10 95 1 1
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20107 1 0
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28114 1 0
31115 1 0
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40125 1 0
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43128 1 0
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70163 1 0
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70165 1 0
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75167 1 0
75168 1 0
75169 1 0
M END
3D SDF for NP0020848 (Bananamide E)
Mrv1652307042107543D
169169 0 0 0 0 999 V2000
15.9697 0.2792 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2017 -1.0153 -1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0324 -1.6570 -0.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3591 -0.9472 0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7898 0.3907 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0737 0.9583 1.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9205 0.1159 1.9778 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8800 -0.0112 0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3259 1.3403 0.4843 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6418 2.0164 1.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1621 3.2667 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 1.2250 2.0974 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3919 1.1027 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4296 1.8327 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 0.1605 1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.1036 0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3839 0.1549 -1.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3028 -0.6529 -1.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8911 -2.1487 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7567 -0.6208 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 0.0799 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -0.3258 2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 0.6660 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 0.7726 0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3089 2.2164 1.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3809 2.7004 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 2.4396 3.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 3.4706 1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 0.2414 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 -0.1046 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 0.0606 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5553 1.1399 3.1429 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4517 2.2996 2.7751 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4639 2.6070 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2769 -0.2134 -1.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0981 0.2403 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -0.4067 -3.8663 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 0.7372 -1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 0.3172 -0.6322 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7565 1.5999 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5292 0.2908 -2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9052 0.4335 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3990 1.1491 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.2492 -1.8426 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0577 -0.8808 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5386 -1.6353 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6308 1.1141 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0950 0.4350 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8333 0.9447 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8061 2.0053 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4570 0.5364 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2563 -0.8937 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0836 -0.6708 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3366 -0.4602 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5859 1.1619 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1300 1.9594 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3153 2.1792 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8330 3.6252 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0121 1.7402 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 0.2426 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 -0.4198 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -1.3366 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 1.2372 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 0.0705 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0858 -0.3818 -3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -2.2560 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -2.6188 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 -2.6160 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1181 -0.8931 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2664 -1.3769 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2250 0.3453 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 1.0426 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 0.2279 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 2.8496 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 2.3196 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 3.2739 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0123 -5.3237 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7279 -6.0443 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -4.2775 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 -1.4497 3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 -0.0956 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4971 1.3179 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 0.9844 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5003 1.9638 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4874 2.4463 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2330 2.0098 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8002 3.6789 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3551 4.4436 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 3.5123 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8176 3.5037 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3108 0.0520 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6955 0.3903 -3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2579 -0.1869 -3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5262 1.7695 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8736 3.3476 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3131 2.3193 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0317 2.0697 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1254 2.2353 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1019 1.0491 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3223 0.5079 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9831 0.2386 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8737 -0.2213 -4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0015 1.9140 -3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7345 2.8249 -5.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 2.8516 -4.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 1.3501 -5.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 2.5589 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 2.8680 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 4.6233 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8075 4.0009 -3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 4.7792 -3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 -0.1937 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 2.4584 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 1.8570 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 1.4376 1.2506 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
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16 21 1 0 0 0 0
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31 32 1 0 0 0 0
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33 34 2 0 0 0 0
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36 37 1 0 0 0 0
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38 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
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45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
44 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
52 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 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
58 63 1 0 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
67 69 1 0 0 0 0
69 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
74 32 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 1 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 6 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 6 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
23110 1 0 0 0 0
24111 1 1 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
28114 1 0 0 0 0
31115 1 0 0 0 0
32116 1 6 0 0 0
35117 1 0 0 0 0
36118 1 6 0 0 0
37119 1 0 0 0 0
37120 1 0 0 0 0
38121 1 1 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
39124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
43128 1 0 0 0 0
44129 1 6 0 0 0
45130 1 0 0 0 0
45131 1 0 0 0 0
46132 1 1 0 0 0
47133 1 0 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
51139 1 0 0 0 0
52140 1 1 0 0 0
53141 1 0 0 0 0
53142 1 0 0 0 0
54143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 6 0 0 0
59146 1 0 0 0 0
59147 1 0 0 0 0
60148 1 1 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
62152 1 0 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 6 0 0 0
67157 1 6 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
68160 1 0 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
74166 1 1 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
75169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020848
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([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(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([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])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H94N8O14/c1-13-15-16-17-18-19-20-21-35(63)26-42(64)54-36(22-29(3)4)46(67)57-40(27-43(65)66)50(71)61-45-34(12)75-53(74)44(33(11)14-2)60-49(70)39(25-32(9)10)56-51(72)41(28-62)59-48(69)37(23-30(5)6)55-47(68)38(24-31(7)8)58-52(45)73/h29-41,44-45,62-63H,13-28H2,1-12H3,(H,54,64)(H,55,68)(H,56,72)(H,57,67)(H,58,73)(H,59,69)(H,60,70)(H,61,71)(H,65,66)/t33-,34-,35-,36-,37-,38+,39+,40+,41-,44+,45-/m1/s1
> <INCHI_KEY>
HQUPTJOAWSKGJC-UHFFFAOYSA-N
> <FORMULA>
C53H94N8O14
> <MOLECULAR_WEIGHT>
1067.377
> <EXACT_MASS>
1066.688949739
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
117.354627390225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(3S,9R,12R,15S,18R,19R)-3-[(2R)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-{2-[(3R)-3-hydroxydodecanamido]-4-methylpentanamido}propanoic acid
> <ALOGPS_LOGP>
2.69
> <JCHEM_LOGP>
3.649263889666665
> <ALOGPS_LOGS>
-5.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.316399924386788
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007654411401527
> <JCHEM_POLAR_SURFACE_AREA>
336.85999999999996
> <JCHEM_REFRACTIVITY>
276.91470000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3S,9R,12R,15S,18R,19R)-3-[(2R)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-{2-[(3R)-3-hydroxydodecanamido]-4-methylpentanamido}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020848 (Bananamide E)
RDKit 3D
169169 0 0 0 0 0 0 0 0999 V2000
15.9697 0.2792 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2017 -1.0153 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0324 -1.6570 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3591 -0.9472 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7898 0.3907 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0737 0.9583 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9205 0.1159 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8800 -0.0112 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3259 1.3403 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6418 2.0164 1.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1621 3.2667 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 1.2250 2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 1.1027 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4296 1.8327 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 0.1605 1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 -0.1036 0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3839 0.1549 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 -0.6529 -1.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8911 -2.1487 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7567 -0.6208 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 0.0799 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -0.3258 2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 0.6660 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 0.7726 0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3089 2.2164 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 2.7004 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 2.4396 3.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 3.4706 1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 0.2414 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 -0.1046 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 0.0606 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 -0.4940 -0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9818 -1.9556 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 -2.6386 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -2.6675 0.6663 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 -2.7046 1.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1691 -4.0674 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -5.2274 0.9374 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7167 -5.5327 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 -5.1778 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 -1.7671 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -1.5284 2.9291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 -1.1633 2.9177 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0239 -0.1661 2.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5553 1.1399 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4517 2.2996 2.7751 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4639 2.6070 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 3.5182 3.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3975 -0.4155 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4750 -0.3184 4.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5578 -0.7174 2.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9170 -1.9074 1.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7923 -2.9348 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2305 -4.0453 0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6900 -1.7950 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9543 -1.5600 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3974 -1.8886 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7002 -1.1670 -2.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2181 0.0814 -2.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4471 1.2952 -1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9782 2.3478 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5489 1.2658 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1912 -1.2533 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7618 -2.4253 -1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 -0.2134 -1.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 0.3674 -3.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9516 1.7771 -3.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1152 2.2020 -4.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 2.7699 -2.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 4.1301 -2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0981 0.2403 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 -0.4067 -3.8663 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4161 0.7372 -1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 0.3172 -0.6322 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7565 1.5999 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5292 0.2908 -2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9052 0.4335 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3990 1.1491 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9941 -0.8937 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6799 -1.7104 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2924 -2.7147 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2492 -1.8426 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0577 -0.8808 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5386 -1.6353 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6308 1.1141 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0950 0.4350 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8333 0.9447 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8061 2.0053 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4570 0.5364 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2563 -0.8937 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0836 -0.6708 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3366 -0.4602 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5859 1.1619 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1300 1.9594 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3153 2.1792 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8330 3.6252 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0121 1.7402 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 0.2426 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 -0.4198 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -1.3366 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 1.2372 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 0.0705 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0858 -0.3818 -3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -2.2560 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -2.6188 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3584 -2.6160 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1181 -0.8931 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2664 -1.3769 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2250 0.3453 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 1.0426 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 0.2279 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 2.8496 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 2.3196 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 3.2739 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 0.3017 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -0.2940 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 -3.3212 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -2.5011 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1906 -4.0303 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 -4.1937 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 -6.1400 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 -6.5847 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -5.6668 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 -4.9272 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0123 -5.3237 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7279 -6.0443 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -4.2775 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3369 -1.4497 3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 -0.0956 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020848 (Bananamide E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 15.970 0.279 -1.875 0.00 0.00 C+0 HETATM 2 C UNK 0 16.202 -1.015 -1.161 0.00 0.00 C+0 HETATM 3 C UNK 0 15.032 -1.657 -0.527 0.00 0.00 C+0 HETATM 4 C UNK 0 14.359 -0.947 0.577 0.00 0.00 C+0 HETATM 5 C UNK 0 13.790 0.391 0.311 0.00 0.00 C+0 HETATM 6 C UNK 0 13.074 0.958 1.543 0.00 0.00 C+0 HETATM 7 C UNK 0 11.921 0.116 1.978 0.00 0.00 C+0 HETATM 8 C UNK 0 10.880 -0.011 0.869 0.00 0.00 C+0 HETATM 9 C UNK 0 10.326 1.340 0.484 0.00 0.00 C+0 HETATM 10 C UNK 0 9.642 2.016 1.647 0.00 0.00 C+0 HETATM 11 O UNK 0 9.162 3.267 1.214 0.00 0.00 O+0 HETATM 12 C UNK 0 8.441 1.225 2.097 0.00 0.00 C+0 HETATM 13 C UNK 0 7.392 1.103 1.058 0.00 0.00 C+0 HETATM 14 O UNK 0 7.430 1.833 0.049 0.00 0.00 O+0 HETATM 15 N UNK 0 6.348 0.161 1.208 0.00 0.00 N+0 HETATM 16 C UNK 0 5.270 -0.104 0.328 0.00 0.00 C+0 HETATM 17 C UNK 0 5.384 0.155 -1.118 0.00 0.00 C+0 HETATM 18 C UNK 0 6.303 -0.653 -1.942 0.00 0.00 C+0 HETATM 19 C UNK 0 5.891 -2.149 -1.903 0.00 0.00 C+0 HETATM 20 C UNK 0 7.757 -0.621 -1.762 0.00 0.00 C+0 HETATM 21 C UNK 0 3.941 0.080 0.941 0.00 0.00 C+0 HETATM 22 O UNK 0 3.790 -0.326 2.139 0.00 0.00 O+0 HETATM 23 N UNK 0 2.819 0.666 0.313 0.00 0.00 N+0 HETATM 24 C UNK 0 1.519 0.773 0.996 0.00 0.00 C+0 HETATM 25 C UNK 0 1.309 2.216 1.366 0.00 0.00 C+0 HETATM 26 C UNK 0 2.381 2.700 2.268 0.00 0.00 C+0 HETATM 27 O UNK 0 2.371 2.440 3.491 0.00 0.00 O+0 HETATM 28 O UNK 0 3.451 3.471 1.786 0.00 0.00 O+0 HETATM 29 C UNK 0 0.473 0.241 0.121 0.00 0.00 C+0 HETATM 30 O UNK 0 0.815 -0.105 -1.063 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.891 0.061 0.439 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.816 -0.494 -0.571 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.982 -1.956 -0.391 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.546 -2.639 -1.409 0.00 0.00 O+0 HETATM 35 N UNK 0 -2.511 -2.668 0.666 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.862 -2.705 1.201 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.169 -4.067 1.820 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.049 -5.227 0.937 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.717 -5.533 0.349 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.030 -5.178 -0.255 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.995 -1.767 2.374 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.852 -1.528 2.929 0.00 0.00 O+0 HETATM 43 N UNK 0 -5.091 -1.163 2.918 0.00 0.00 N+0 HETATM 44 C UNK 0 -6.024 -0.166 2.426 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.555 1.140 3.143 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.452 2.300 2.775 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.464 2.607 1.300 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.185 3.518 3.607 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.397 -0.416 2.913 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.475 -0.318 4.218 0.00 0.00 O+0 HETATM 51 N UNK 0 -8.558 -0.717 2.208 0.00 0.00 N+0 HETATM 52 C UNK 0 -8.917 -1.907 1.521 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.792 -2.935 1.440 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.230 -4.045 0.719 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.690 -1.795 0.284 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.954 -1.560 0.530 0.00 0.00 O+0 HETATM 57 N UNK 0 -9.397 -1.889 -1.067 0.00 0.00 N+0 HETATM 58 C UNK 0 -8.700 -1.167 -2.074 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.218 0.081 -2.609 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.447 1.295 -1.838 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.978 2.348 -2.863 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.549 1.266 -0.800 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.191 -1.253 -1.881 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.762 -2.425 -1.577 0.00 0.00 O+0 HETATM 65 N UNK 0 -6.277 -0.213 -1.993 0.00 0.00 N+0 HETATM 66 C UNK 0 -5.595 0.367 -3.117 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.952 1.777 -3.455 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.115 2.202 -4.663 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.692 2.770 -2.361 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.121 4.130 -2.889 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.098 0.240 -2.922 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.506 -0.407 -3.866 0.00 0.00 O+0 HETATM 73 O UNK 0 -3.416 0.737 -1.897 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.047 0.317 -0.632 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.757 1.600 0.176 0.00 0.00 C+0 HETATM 76 H UNK 0 16.529 0.291 -2.873 0.00 0.00 H+0 HETATM 77 H UNK 0 14.905 0.434 -2.084 0.00 0.00 H+0 HETATM 78 H UNK 0 16.399 1.149 -1.337 0.00 0.00 H+0 HETATM 79 H UNK 0 16.994 -0.894 -0.368 0.00 0.00 H+0 HETATM 80 H UNK 0 16.680 -1.710 -1.908 0.00 0.00 H+0 HETATM 81 H UNK 0 15.292 -2.715 -0.209 0.00 0.00 H+0 HETATM 82 H UNK 0 14.249 -1.843 -1.329 0.00 0.00 H+0 HETATM 83 H UNK 0 15.058 -0.881 1.470 0.00 0.00 H+0 HETATM 84 H UNK 0 13.539 -1.635 0.954 0.00 0.00 H+0 HETATM 85 H UNK 0 14.631 1.114 0.126 0.00 0.00 H+0 HETATM 86 H UNK 0 13.095 0.435 -0.543 0.00 0.00 H+0 HETATM 87 H UNK 0 13.833 0.945 2.360 0.00 0.00 H+0 HETATM 88 H UNK 0 12.806 2.005 1.361 0.00 0.00 H+0 HETATM 89 H UNK 0 11.457 0.536 2.902 0.00 0.00 H+0 HETATM 90 H UNK 0 12.256 -0.894 2.238 0.00 0.00 H+0 HETATM 91 H UNK 0 10.084 -0.671 1.225 0.00 0.00 H+0 HETATM 92 H UNK 0 11.337 -0.460 -0.028 0.00 0.00 H+0 HETATM 93 H UNK 0 9.586 1.162 -0.306 0.00 0.00 H+0 HETATM 94 H UNK 0 11.130 1.959 0.029 0.00 0.00 H+0 HETATM 95 H UNK 0 10.315 2.179 2.488 0.00 0.00 H+0 HETATM 96 H UNK 0 9.833 3.625 0.566 0.00 0.00 H+0 HETATM 97 H UNK 0 8.012 1.740 3.015 0.00 0.00 H+0 HETATM 98 H UNK 0 8.776 0.243 2.489 0.00 0.00 H+0 HETATM 99 H UNK 0 6.369 -0.420 2.113 0.00 0.00 H+0 HETATM 100 H UNK 0 5.342 -1.337 0.318 0.00 0.00 H+0 HETATM 101 H UNK 0 5.633 1.237 -1.294 0.00 0.00 H+0 HETATM 102 H UNK 0 4.334 0.071 -1.547 0.00 0.00 H+0 HETATM 103 H UNK 0 6.086 -0.382 -3.035 0.00 0.00 H+0 HETATM 104 H UNK 0 4.803 -2.256 -1.968 0.00 0.00 H+0 HETATM 105 H UNK 0 6.327 -2.619 -2.808 0.00 0.00 H+0 HETATM 106 H UNK 0 6.358 -2.616 -1.026 0.00 0.00 H+0 HETATM 107 H UNK 0 8.118 -0.893 -0.772 0.00 0.00 H+0 HETATM 108 H UNK 0 8.266 -1.377 -2.451 0.00 0.00 H+0 HETATM 109 H UNK 0 8.225 0.345 -2.070 0.00 0.00 H+0 HETATM 110 H UNK 0 2.838 1.043 -0.643 0.00 0.00 H+0 HETATM 111 H UNK 0 1.622 0.228 1.968 0.00 0.00 H+0 HETATM 112 H UNK 0 1.316 2.850 0.483 0.00 0.00 H+0 HETATM 113 H UNK 0 0.348 2.320 1.935 0.00 0.00 H+0 HETATM 114 H UNK 0 4.363 3.274 2.221 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.255 0.302 1.365 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.257 -0.294 -1.533 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.846 -3.321 1.204 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.649 -2.501 0.475 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.191 -4.030 2.280 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.435 -4.194 2.675 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.345 -6.140 1.530 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.830 -6.585 -0.102 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.905 -5.667 1.095 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.418 -4.927 -0.512 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.012 -5.324 0.178 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.728 -6.044 -0.910 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.883 -4.277 -0.837 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.337 -1.450 3.940 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.915 -0.096 1.351 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.497 1.318 3.006 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.716 0.984 4.235 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.500 1.964 3.056 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.487 2.446 0.815 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.233 2.010 0.747 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.800 3.679 1.171 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.355 4.444 3.012 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.113 3.512 3.904 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.818 3.504 4.539 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.311 0.052 2.197 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.652 -2.491 2.240 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.566 -3.345 2.461 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.922 -2.480 1.018 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.802 -4.624 1.319 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.858 -2.819 -1.540 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.727 -1.856 -3.063 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.695 0.390 -3.579 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.258 -0.187 -3.061 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.526 1.770 -1.444 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.874 3.348 -2.405 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.313 2.319 -3.724 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.032 2.070 -3.082 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.125 2.235 -0.779 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.102 1.049 0.186 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.322 0.508 -1.010 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.983 0.239 -1.034 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.874 -0.221 -4.036 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.002 1.914 -3.767 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.734 2.825 -5.347 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.252 2.852 -4.350 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.714 1.350 -5.220 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.268 2.559 -1.457 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.596 2.868 -2.177 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.704 4.623 -2.092 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.808 4.001 -3.747 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.265 4.779 -3.125 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.828 -0.194 -0.063 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.322 2.458 -0.186 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.674 1.857 0.078 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.930 1.438 1.251 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 81 82 CONECT 4 3 5 83 84 CONECT 5 4 6 85 86 CONECT 6 5 7 87 88 CONECT 7 6 8 89 90 CONECT 8 7 9 91 92 CONECT 9 8 10 93 94 CONECT 10 9 11 12 95 CONECT 11 10 96 CONECT 12 10 13 97 98 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 99 CONECT 16 15 17 21 100 CONECT 17 16 18 101 102 CONECT 18 17 19 20 103 CONECT 19 18 104 105 106 CONECT 20 18 107 108 109 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 110 CONECT 24 23 25 29 111 CONECT 25 24 26 112 113 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 114 CONECT 29 24 30 31 CONECT 30 29 CONECT 31 29 32 115 CONECT 32 31 33 74 116 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 117 CONECT 36 35 37 41 118 CONECT 37 36 38 119 120 CONECT 38 37 39 40 121 CONECT 39 38 122 123 124 CONECT 40 38 125 126 127 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 128 CONECT 44 43 45 49 129 CONECT 45 44 46 130 131 CONECT 46 45 47 48 132 CONECT 47 46 133 134 135 CONECT 48 46 136 137 138 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 139 CONECT 52 51 53 55 140 CONECT 53 52 54 141 142 CONECT 54 53 143 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 144 CONECT 58 57 59 63 145 CONECT 59 58 60 146 147 CONECT 60 59 61 62 148 CONECT 61 60 149 150 151 CONECT 62 60 152 153 154 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 155 CONECT 66 65 67 71 156 CONECT 67 66 68 69 157 CONECT 68 67 158 159 160 CONECT 69 67 70 161 162 CONECT 70 69 163 164 165 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 32 166 CONECT 75 74 167 168 169 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 15 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 18 CONECT 104 19 CONECT 105 19 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 20 CONECT 110 23 CONECT 111 24 CONECT 112 25 CONECT 113 25 CONECT 114 28 CONECT 115 31 CONECT 116 32 CONECT 117 35 CONECT 118 36 CONECT 119 37 CONECT 120 37 CONECT 121 38 CONECT 122 39 CONECT 123 39 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 40 CONECT 128 43 CONECT 129 44 CONECT 130 45 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 47 CONECT 135 47 CONECT 136 48 CONECT 137 48 CONECT 138 48 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 53 CONECT 143 54 CONECT 144 57 CONECT 145 58 CONECT 146 59 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 62 CONECT 154 62 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 68 CONECT 160 68 CONECT 161 69 CONECT 162 69 CONECT 163 70 CONECT 164 70 CONECT 165 70 CONECT 166 74 CONECT 167 75 CONECT 168 75 CONECT 169 75 MASTER 0 0 0 0 0 0 0 0 169 0 338 0 END SMILES for NP0020848 (Bananamide E)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([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(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([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])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0020848 (Bananamide E)InChI=1S/C53H94N8O14/c1-13-15-16-17-18-19-20-21-35(63)26-42(64)54-36(22-29(3)4)46(67)57-40(27-43(65)66)50(71)61-45-34(12)75-53(74)44(33(11)14-2)60-49(70)39(25-32(9)10)56-51(72)41(28-62)59-48(69)37(23-30(5)6)55-47(68)38(24-31(7)8)58-52(45)73/h29-41,44-45,62-63H,13-28H2,1-12H3,(H,54,64)(H,55,68)(H,56,72)(H,57,67)(H,58,73)(H,59,69)(H,60,70)(H,61,71)(H,65,66)/t33-,34-,35-,36-,37-,38+,39+,40+,41-,44+,45-/m1/s1 3D Structure for NP0020848 (Bananamide E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H94N8O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1067.3770 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1066.68895 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-{[(3S,9R,12R,15S,18R,19R)-3-[(2R)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-{2-[(3R)-3-hydroxydodecanamido]-4-methylpentanamido}propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-{[(3S,9R,12R,15S,18R,19R)-3-[(2R)-butan-2-yl]-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-{2-[(3R)-3-hydroxydodecanamido]-4-methylpentanamido}propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O)C(C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H94N8O14/c1-13-15-16-17-18-19-20-21-35(63)26-42(64)54-36(22-29(3)4)46(67)57-40(27-43(65)66)50(71)61-45-34(12)75-53(74)44(33(11)14-2)60-49(70)39(25-32(9)10)56-51(72)41(28-62)59-48(69)37(23-30(5)6)55-47(68)38(24-31(7)8)58-52(45)73/h29-41,44-45,62-63H,13-28H2,1-12H3,(H,54,64)(H,55,68)(H,56,72)(H,57,67)(H,58,73)(H,59,69)(H,60,70)(H,61,71)(H,65,66) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HQUPTJOAWSKGJC-UHFFFAOYSA-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 | NPA026211 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682670 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
