Showing NP-Card for Bananamide 3 (NP0015852)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:00:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015852 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bananamide 3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bananamide 3 is found in Pseudomonas and Pseudomonas synxantha. Based on a literature review very few articles have been published on Bananamide 3. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015852 (Bananamide 3)
Mrv1652307042107123D
169169 0 0 0 0 999 V2000
16.0946 2.9827 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3461 1.5659 -0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9914 0.9097 -0.6374 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1360 0.9341 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7879 0.2781 0.3617 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0074 0.9677 -0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6190 0.4201 -0.9333 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5291 -1.0063 -1.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1315 -1.8464 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1056 -1.5184 -1.4375 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3990 -1.4566 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2057 -1.1072 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 -1.7205 0.0975 N 0 0 1 0 0 0 0 0 0 0 0 0
5.7730 -1.9735 0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4208 -2.1988 1.8378 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0713 -3.3697 2.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5634 -3.3825 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -4.6895 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -1.0871 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -0.1161 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -1.2171 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -0.2576 -0.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4016 -0.8027 -2.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5792 0.0522 -3.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.2285 -3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 1.1833 -3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -0.2080 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -1.0809 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 0.8523 -0.7034 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 1.1411 -0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2327 4.0388 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 4.1743 1.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2790 5.0854 0.6609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2213 5.5078 1.7170 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0112 4.5404 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1993 6.5672 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 2.8408 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 2.7390 2.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 1.7355 1.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 1.2420 1.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0293 1.3765 -0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4019 0.9370 -0.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5146 1.5628 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8377 1.0957 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3912 2.4871 0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6385 -0.1458 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -0.2142 2.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9807 -1.3148 1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0520 -2.1671 0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7161 -3.5045 0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1132 -3.4221 0.8653 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0788 -2.8307 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5738 -4.8657 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8274 -2.5021 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 -2.4887 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 -2.8276 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7807 -3.0253 0.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1312 -4.1724 1.7543 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9784 -5.5114 1.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5469 -5.7472 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -5.7887 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -1.7899 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6890 -0.7959 1.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 0.5160 0.9996 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3753 0.9358 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1732 3.3402 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9123 3.6367 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9572 3.0358 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9034 1.4993 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9000 1.0372 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1547 -0.0978 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5087 1.5209 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6400 0.3922 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9247 1.9651 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0285 -0.7740 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2611 0.2228 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8857 2.0441 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5952 0.8832 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2114 1.0241 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9880 0.6800 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0947 -1.1801 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9361 -2.7790 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0645 -2.5275 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5514 -0.8390 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2091 -1.1584 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -3.0664 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -1.2795 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -2.3614 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 -3.3629 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8906 -4.2521 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 -3.6732 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0401 -2.5196 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -4.5813 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -4.9614 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 -5.4601 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -1.9968 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 0.7360 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -0.8139 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -1.8598 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 1.0855 -4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7953 1.5325 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1954 3.5722 -4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2704 5.6421 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 4.1910 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 4.7192 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 6.0388 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 4.6707 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 6.1249 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9054 4.2681 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5061 3.6364 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4522 5.0731 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2121 6.3463 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 7.5809 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1008 6.5412 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5405 0.9353 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2775 1.9028 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9283 2.4447 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3459 0.8078 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6798 1.7531 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4507 -5.1902 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5275 1.3315 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
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76169 1 0 0 0 0
M END
3D MOL for NP0015852 (Bananamide 3)
RDKit 3D
169169 0 0 0 0 0 0 0 0999 V2000
16.0946 2.9827 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3461 1.5659 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9914 0.9097 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1360 0.9341 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7879 0.2781 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0074 0.9677 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6190 0.4201 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5291 -1.0063 -1.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1315 -1.8464 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1056 -1.5184 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3990 -1.4566 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2057 -1.1072 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 -1.7205 0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7730 -1.9735 0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4208 -2.1988 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -3.3697 2.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5634 -3.3825 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -4.6895 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -1.0871 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -0.1161 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -1.2171 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -0.2576 -0.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4016 -0.8027 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 0.0522 -3.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.2285 -3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 1.1833 -3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -0.2080 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -1.0809 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 0.8523 -0.7034 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 1.1411 -0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6033 1.7101 -2.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 2.6313 -2.2025 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1021 3.1269 -3.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 3.9960 -3.8073 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1779 4.1743 1.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
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15.1732 3.3402 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5275 1.3315 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
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50 56 1 0
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13 96 1 0
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21107 1 0
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30113 1 1
33114 1 0
34115 1 1
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75166 1 1
76167 1 0
76168 1 0
76169 1 0
M END
3D SDF for NP0015852 (Bananamide 3)
Mrv1652307042107123D
169169 0 0 0 0 999 V2000
16.0946 2.9827 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3461 1.5659 -0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9914 0.9097 -0.6374 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1360 0.9341 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7879 0.2781 0.3617 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0074 0.9677 -0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6190 0.4201 -0.9333 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5291 -1.0063 -1.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1315 -1.8464 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1056 -1.5184 -1.4375 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3990 -1.4566 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2057 -1.1072 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 -1.7205 0.0975 N 0 0 1 0 0 0 0 0 0 0 0 0
5.7730 -1.9735 0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4208 -2.1988 1.8378 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0713 -3.3697 2.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5634 -3.3825 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -4.6895 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -1.0871 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -0.1161 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -1.2171 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -0.2576 -0.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4016 -0.8027 -2.3048 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5792 0.0522 -3.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.2285 -3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 1.1833 -3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -0.2080 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -1.0809 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 0.8523 -0.7034 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1779 4.1743 1.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.2213 5.5078 1.7170 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0112 4.5404 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1993 6.5672 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0293 1.3765 -0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3753 0.9358 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1732 3.3402 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0285 -0.7740 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2611 0.2228 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8857 2.0441 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5952 0.8832 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2114 1.0241 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9880 0.6800 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2091 -1.1584 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -3.0664 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -1.2795 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -2.3614 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 -3.3629 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8906 -4.2521 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 -3.6732 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0401 -2.5196 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -4.5813 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -4.9614 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 -5.4601 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -1.9968 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 0.7360 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -0.8139 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2704 5.6421 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 4.1910 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 4.7192 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 6.0388 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 4.6707 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 6.1249 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9054 4.2681 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5061 3.6364 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4522 5.0731 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2121 6.3463 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 7.5809 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1008 6.5412 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5405 0.9353 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2775 1.9028 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9283 2.4447 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6798 1.7531 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1210 -3.9606 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6393 -4.2003 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2073 -2.9383 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9269 -3.5338 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5851 -1.9641 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5928 -2.5235 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9873 -5.5803 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6308 -5.0034 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4507 -5.1902 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 -2.9811 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -3.3785 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 -4.1602 2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0753 -4.1518 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 -6.2685 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3409 -6.8346 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 -5.2460 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 -5.3165 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 -5.1677 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 -5.8211 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7359 -6.8449 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 1.1474 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 1.6539 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 0.0438 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 1.3315 1.5530 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
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
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22 27 1 0 0 0 0
27 28 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 2 0 0 0 0
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41 42 1 0 0 0 0
42 43 1 0 0 0 0
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44 46 1 0 0 0 0
42 47 1 0 0 0 0
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47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 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
53 55 2 0 0 0 0
50 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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
61 62 1 0 0 0 0
61 63 1 0 0 0 0
59 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 30 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
8 92 1 6 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
13 96 1 0 0 0 0
14 97 1 6 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 1 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
21107 1 0 0 0 0
22108 1 6 0 0 0
23109 1 0 0 0 0
23110 1 0 0 0 0
26111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 1 0 0 0
33114 1 0 0 0 0
34115 1 1 0 0 0
35116 1 0 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
37121 1 0 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
41125 1 0 0 0 0
42126 1 1 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
44129 1 1 0 0 0
45130 1 0 0 0 0
45131 1 0 0 0 0
45132 1 0 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
46135 1 0 0 0 0
49136 1 0 0 0 0
50137 1 1 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 6 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
61148 1 1 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
62151 1 0 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
63154 1 0 0 0 0
66155 1 0 0 0 0
67156 1 6 0 0 0
68157 1 0 0 0 0
68158 1 0 0 0 0
69159 1 1 0 0 0
70160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
75166 1 1 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015852
> <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])[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])([H])C([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])C([H])([H])C(=O)N([H])[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/C53H93N9O14/c1-13-14-15-16-17-18-34(63)26-43(65)55-36(21-28(2)3)47(69)59-40(27-44(66)67)51(73)62-45-33(12)76-53(75)41(25-32(10)11)61-50(72)38(23-30(6)7)57-46(68)35(19-20-42(54)64)56-48(70)37(22-29(4)5)58-49(71)39(24-31(8)9)60-52(45)74/h28-41,45,63H,13-27H2,1-12H3,(H2,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,71)(H,59,69)(H,60,74)(H,61,72)(H,62,73)(H,66,67)/t33-,34+,35-,36-,37-,38+,39+,40-,41+,45+/m0/s1
> <INCHI_KEY>
MITVMDRXQKMCQE-UHFFFAOYSA-N
> <FORMULA>
C53H93N9O14
> <MOLECULAR_WEIGHT>
1080.376
> <EXACT_MASS>
1079.684198711
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
119.34885784736709
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(3R,6R,9S,12S,15R,18R,19S)-9-(2-carbamoylethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
2.56898947766667
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.370533335310022
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007654414036034
> <JCHEM_POLAR_SURFACE_AREA>
359.7199999999999
> <JCHEM_REFRACTIVITY>
278.85860000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3R,6R,9S,12S,15R,18R,19S)-9-(2-carbamoylethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015852 (Bananamide 3)
RDKit 3D
169169 0 0 0 0 0 0 0 0999 V2000
16.0946 2.9827 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3461 1.5659 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9914 0.9097 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1360 0.9341 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7879 0.2781 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0074 0.9677 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6190 0.4201 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5291 -1.0063 -1.3301 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1315 -1.8464 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1056 -1.5184 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3990 -1.4566 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2057 -1.1072 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 -1.7205 0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7730 -1.9735 0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4208 -2.1988 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -3.3697 2.4753 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5634 -3.3825 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -4.6895 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -1.0871 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -0.1161 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -1.2171 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -0.2576 -0.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4016 -0.8027 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 0.0522 -3.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.2285 -3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 1.1833 -3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -0.2080 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -1.0809 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 0.8523 -0.7034 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 1.1411 -0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9579 0.8796 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -0.3857 -1.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 1.7101 -2.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 2.6313 -2.2025 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1021 3.1269 -3.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 3.9960 -3.8073 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5823 3.3932 -3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 5.4304 -3.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 3.8014 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 4.7341 -2.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 4.0388 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 4.1743 1.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2790 5.0854 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2213 5.5078 1.7170 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0112 4.5404 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1993 6.5672 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 2.8408 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 2.7390 2.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 1.7355 1.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 1.2420 1.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0293 1.3765 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4019 0.9370 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5146 1.5628 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8377 1.0957 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3912 2.4871 0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6385 -0.1458 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 -0.2142 2.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9807 -1.3148 1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0520 -2.1671 0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7161 -3.5045 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1132 -3.4221 0.8653 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0788 -2.8307 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5738 -4.8657 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8274 -2.5021 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 -2.4887 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 -2.8276 -0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7807 -3.0253 0.8554 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1312 -4.1724 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 -5.5114 1.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5469 -5.7472 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -5.7887 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -1.7899 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -1.8607 2.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -0.7959 1.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 0.5160 0.9996 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3753 0.9358 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1732 3.3402 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9123 3.6367 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9572 3.0358 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9034 1.4993 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9000 1.0372 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1547 -0.0978 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5087 1.5209 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6400 0.3922 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9247 1.9651 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0285 -0.7740 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2611 0.2228 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8857 2.0441 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5952 0.8832 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2114 1.0241 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9880 0.6800 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0947 -1.1801 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9361 -2.7790 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0645 -2.5275 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5514 -0.8390 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2091 -1.1584 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -3.0664 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -1.2795 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -2.3614 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 -3.3629 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8906 -4.2521 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9751 -3.6732 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0401 -2.5196 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -4.5813 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -4.9614 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 -5.4601 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -1.9968 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 0.7360 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -0.8139 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -1.8598 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 1.0855 -4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7953 1.5325 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 2.2844 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2367 1.7342 -3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 2.2055 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 2.1550 -4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1954 3.5722 -4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 4.0582 -4.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9648 3.9831 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4710 2.3408 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3493 3.4931 -4.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 5.9201 -3.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1354 5.8931 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2704 5.6421 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 4.1910 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0015852 (Bananamide 3)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 16.095 2.983 0.005 0.00 0.00 C+0 HETATM 2 C UNK 0 16.346 1.566 -0.392 0.00 0.00 C+0 HETATM 3 C UNK 0 14.991 0.910 -0.637 0.00 0.00 C+0 HETATM 4 C UNK 0 14.136 0.934 0.579 0.00 0.00 C+0 HETATM 5 C UNK 0 12.788 0.278 0.362 0.00 0.00 C+0 HETATM 6 C UNK 0 12.007 0.968 -0.716 0.00 0.00 C+0 HETATM 7 C UNK 0 10.619 0.420 -0.933 0.00 0.00 C+0 HETATM 8 C UNK 0 10.529 -1.006 -1.330 0.00 0.00 C+0 HETATM 9 O UNK 0 11.132 -1.846 -0.340 0.00 0.00 O+0 HETATM 10 C UNK 0 9.106 -1.518 -1.438 0.00 0.00 C+0 HETATM 11 C UNK 0 8.399 -1.457 -0.118 0.00 0.00 C+0 HETATM 12 O UNK 0 9.206 -1.107 0.860 0.00 0.00 O+0 HETATM 13 N UNK 0 7.086 -1.720 0.098 0.00 0.00 N+0 HETATM 14 C UNK 0 5.773 -1.974 0.369 0.00 0.00 C+0 HETATM 15 C UNK 0 5.421 -2.199 1.838 0.00 0.00 C+0 HETATM 16 C UNK 0 6.071 -3.370 2.475 0.00 0.00 C+0 HETATM 17 C UNK 0 7.563 -3.382 2.521 0.00 0.00 C+0 HETATM 18 C UNK 0 5.560 -4.689 1.917 0.00 0.00 C+0 HETATM 19 C UNK 0 4.780 -1.087 -0.266 0.00 0.00 C+0 HETATM 20 O UNK 0 5.257 -0.116 -0.937 0.00 0.00 O+0 HETATM 21 N UNK 0 3.375 -1.217 -0.198 0.00 0.00 N+0 HETATM 22 C UNK 0 2.536 -0.258 -0.863 0.00 0.00 C+0 HETATM 23 C UNK 0 2.402 -0.803 -2.305 0.00 0.00 C+0 HETATM 24 C UNK 0 1.579 0.052 -3.164 0.00 0.00 C+0 HETATM 25 O UNK 0 0.385 -0.229 -3.382 0.00 0.00 O+0 HETATM 26 O UNK 0 2.127 1.183 -3.743 0.00 0.00 O+0 HETATM 27 C UNK 0 1.144 -0.208 -0.301 0.00 0.00 C+0 HETATM 28 O UNK 0 0.759 -1.081 0.494 0.00 0.00 O+0 HETATM 29 N UNK 0 0.306 0.852 -0.703 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.040 1.141 -0.321 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.958 0.880 -1.445 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.188 -0.386 -1.626 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.603 1.710 -2.330 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.753 2.631 -2.203 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.102 3.127 -3.591 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.243 3.996 -3.807 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.582 3.393 -3.409 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.186 5.430 -3.404 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.258 3.801 -1.412 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.764 4.734 -2.174 0.00 0.00 O+0 HETATM 41 N UNK 0 -3.233 4.039 -0.074 0.00 0.00 N+0 HETATM 42 C UNK 0 -4.178 4.174 1.022 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.279 5.085 0.661 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.221 5.508 1.717 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.011 4.540 2.483 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.199 6.567 1.143 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.521 2.841 1.573 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.017 2.739 2.811 0.00 0.00 O+0 HETATM 49 N UNK 0 -5.205 1.736 1.102 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.555 1.242 1.006 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.029 1.377 -0.400 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.402 0.937 -0.729 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.515 1.563 -0.054 0.00 0.00 C+0 HETATM 54 N UNK 0 -10.838 1.096 -0.324 0.00 0.00 N+0 HETATM 55 O UNK 0 -9.391 2.487 0.751 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.638 -0.146 1.567 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.479 -0.214 2.567 0.00 0.00 O+0 HETATM 58 N UNK 0 -5.981 -1.315 1.194 0.00 0.00 N+0 HETATM 59 C UNK 0 -6.052 -2.167 0.059 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.716 -3.505 0.390 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.113 -3.422 0.865 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.079 -2.831 -0.124 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.574 -4.866 1.106 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.827 -2.502 -0.661 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.055 -2.489 -1.973 0.00 0.00 O+0 HETATM 66 N UNK 0 -3.526 -2.828 -0.316 0.00 0.00 N+0 HETATM 67 C UNK 0 -2.781 -3.025 0.855 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.131 -4.172 1.754 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.978 -5.511 1.089 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.547 -5.747 0.636 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.951 -5.789 -0.022 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.362 -1.790 1.621 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.745 -1.861 2.842 0.00 0.00 O+0 HETATM 74 O UNK 0 -1.689 -0.796 1.075 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.431 0.516 1.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.375 0.936 2.020 0.00 0.00 C+0 HETATM 77 H UNK 0 15.173 3.340 -0.517 0.00 0.00 H+0 HETATM 78 H UNK 0 16.912 3.637 -0.320 0.00 0.00 H+0 HETATM 79 H UNK 0 15.957 3.036 1.105 0.00 0.00 H+0 HETATM 80 H UNK 0 16.903 1.499 -1.363 0.00 0.00 H+0 HETATM 81 H UNK 0 16.900 1.037 0.379 0.00 0.00 H+0 HETATM 82 H UNK 0 15.155 -0.098 -1.019 0.00 0.00 H+0 HETATM 83 H UNK 0 14.509 1.521 -1.435 0.00 0.00 H+0 HETATM 84 H UNK 0 14.640 0.392 1.395 0.00 0.00 H+0 HETATM 85 H UNK 0 13.925 1.965 0.919 0.00 0.00 H+0 HETATM 86 H UNK 0 13.028 -0.774 0.018 0.00 0.00 H+0 HETATM 87 H UNK 0 12.261 0.223 1.328 0.00 0.00 H+0 HETATM 88 H UNK 0 11.886 2.044 -0.450 0.00 0.00 H+0 HETATM 89 H UNK 0 12.595 0.883 -1.668 0.00 0.00 H+0 HETATM 90 H UNK 0 10.211 1.024 -1.813 0.00 0.00 H+0 HETATM 91 H UNK 0 9.988 0.680 -0.062 0.00 0.00 H+0 HETATM 92 H UNK 0 11.095 -1.180 -2.254 0.00 0.00 H+0 HETATM 93 H UNK 0 10.936 -2.779 -0.531 0.00 0.00 H+0 HETATM 94 H UNK 0 9.065 -2.527 -1.867 0.00 0.00 H+0 HETATM 95 H UNK 0 8.551 -0.839 -2.114 0.00 0.00 H+0 HETATM 96 H UNK 0 7.209 -1.158 1.342 0.00 0.00 H+0 HETATM 97 H UNK 0 5.571 -3.066 -0.031 0.00 0.00 H+0 HETATM 98 H UNK 0 5.661 -1.280 2.432 0.00 0.00 H+0 HETATM 99 H UNK 0 4.319 -2.361 1.907 0.00 0.00 H+0 HETATM 100 H UNK 0 5.728 -3.363 3.561 0.00 0.00 H+0 HETATM 101 H UNK 0 7.891 -4.252 3.188 0.00 0.00 H+0 HETATM 102 H UNK 0 7.975 -3.673 1.532 0.00 0.00 H+0 HETATM 103 H UNK 0 8.040 -2.520 2.986 0.00 0.00 H+0 HETATM 104 H UNK 0 4.495 -4.581 1.667 0.00 0.00 H+0 HETATM 105 H UNK 0 6.204 -4.961 1.072 0.00 0.00 H+0 HETATM 106 H UNK 0 5.713 -5.460 2.712 0.00 0.00 H+0 HETATM 107 H UNK 0 2.951 -1.997 0.328 0.00 0.00 H+0 HETATM 108 H UNK 0 2.947 0.736 -1.008 0.00 0.00 H+0 HETATM 109 H UNK 0 3.439 -0.814 -2.693 0.00 0.00 H+0 HETATM 110 H UNK 0 2.004 -1.860 -2.237 0.00 0.00 H+0 HETATM 111 H UNK 0 2.852 1.085 -4.428 0.00 0.00 H+0 HETATM 112 H UNK 0 0.795 1.533 -1.391 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.968 2.284 -0.088 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.237 1.734 -3.360 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.652 2.205 -1.812 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.307 2.155 -4.179 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.195 3.572 -4.079 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.362 4.058 -4.963 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.965 3.983 -2.554 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.471 2.341 -3.058 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.349 3.493 -4.197 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.366 5.920 -3.953 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.135 5.893 -3.849 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.270 5.642 -2.346 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.180 4.191 0.297 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.623 4.719 1.861 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.809 6.039 0.254 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.796 4.671 -0.242 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.652 6.125 2.509 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.905 4.268 1.888 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.506 3.636 2.817 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.452 5.073 3.392 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.212 6.346 1.490 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.941 7.581 1.496 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.101 6.541 0.041 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.540 0.935 0.697 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.277 1.903 1.585 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.928 2.445 -0.751 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.346 0.808 -1.107 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.470 -0.164 -0.763 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.536 1.205 -1.844 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.680 1.753 -0.369 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.091 0.100 -0.484 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.282 -1.692 1.931 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.806 -1.711 -0.679 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.121 -3.961 1.205 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.639 -4.200 -0.464 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.207 -2.938 1.862 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.927 -3.534 -0.378 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.585 -1.964 0.379 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.593 -2.523 -1.079 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.987 -5.580 0.469 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.631 -5.003 0.791 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.451 -5.190 2.142 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.889 -2.981 -1.216 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.704 -3.378 0.507 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.342 -4.160 2.576 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.075 -4.152 2.261 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.219 -6.269 1.887 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.341 -6.835 0.717 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.888 -5.246 1.404 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.420 -5.316 -0.354 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.824 -5.168 -0.908 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.960 -5.821 0.397 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.736 -6.845 -0.346 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.328 1.147 1.378 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.799 1.654 2.775 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.112 0.044 2.626 0.00 0.00 H+0 HETATM 169 H UNK 0 0.528 1.331 1.553 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 80 81 CONECT 3 2 4 82 83 CONECT 4 3 5 84 85 CONECT 5 4 6 86 87 CONECT 6 5 7 88 89 CONECT 7 6 8 90 91 CONECT 8 7 9 10 92 CONECT 9 8 93 CONECT 10 8 11 94 95 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 96 CONECT 14 13 15 19 97 CONECT 15 14 16 98 99 CONECT 16 15 17 18 100 CONECT 17 16 101 102 103 CONECT 18 16 104 105 106 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 107 CONECT 22 21 23 27 108 CONECT 23 22 24 109 110 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 111 CONECT 27 22 28 29 CONECT 28 27 CONECT 29 27 30 112 CONECT 30 29 31 75 113 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 114 CONECT 34 33 35 39 115 CONECT 35 34 36 116 117 CONECT 36 35 37 38 118 CONECT 37 36 119 120 121 CONECT 38 36 122 123 124 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 125 CONECT 42 41 43 47 126 CONECT 43 42 44 127 128 CONECT 44 43 45 46 129 CONECT 45 44 130 131 132 CONECT 46 44 133 134 135 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 136 CONECT 50 49 51 56 137 CONECT 51 50 52 138 139 CONECT 52 51 53 140 141 CONECT 53 52 54 55 CONECT 54 53 142 143 CONECT 55 53 CONECT 56 50 57 58 CONECT 57 56 CONECT 58 56 59 144 CONECT 59 58 60 64 145 CONECT 60 59 61 146 147 CONECT 61 60 62 63 148 CONECT 62 61 149 150 151 CONECT 63 61 152 153 154 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 155 CONECT 67 66 68 72 156 CONECT 68 67 69 157 158 CONECT 69 68 70 71 159 CONECT 70 69 160 161 162 CONECT 71 69 163 164 165 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 30 166 CONECT 76 75 167 168 169 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 6 CONECT 89 6 CONECT 90 7 CONECT 91 7 CONECT 92 8 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 13 CONECT 97 14 CONECT 98 15 CONECT 99 15 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 17 CONECT 104 18 CONECT 105 18 CONECT 106 18 CONECT 107 21 CONECT 108 22 CONECT 109 23 CONECT 110 23 CONECT 111 26 CONECT 112 29 CONECT 113 30 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 35 CONECT 118 36 CONECT 119 37 CONECT 120 37 CONECT 121 37 CONECT 122 38 CONECT 123 38 CONECT 124 38 CONECT 125 41 CONECT 126 42 CONECT 127 43 CONECT 128 43 CONECT 129 44 CONECT 130 45 CONECT 131 45 CONECT 132 45 CONECT 133 46 CONECT 134 46 CONECT 135 46 CONECT 136 49 CONECT 137 50 CONECT 138 51 CONECT 139 51 CONECT 140 52 CONECT 141 52 CONECT 142 54 CONECT 143 54 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 60 CONECT 148 61 CONECT 149 62 CONECT 150 62 CONECT 151 62 CONECT 152 63 CONECT 153 63 CONECT 154 63 CONECT 155 66 CONECT 156 67 CONECT 157 68 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 76 MASTER 0 0 0 0 0 0 0 0 169 0 338 0 END SMILES for NP0015852 (Bananamide 3)[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])[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])([H])C([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])C([H])([H])C(=O)N([H])[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 NP0015852 (Bananamide 3)InChI=1S/C53H93N9O14/c1-13-14-15-16-17-18-34(63)26-43(65)55-36(21-28(2)3)47(69)59-40(27-44(66)67)51(73)62-45-33(12)76-53(75)41(25-32(10)11)61-50(72)38(23-30(6)7)57-46(68)35(19-20-42(54)64)56-48(70)37(22-29(4)5)58-49(71)39(24-31(8)9)60-52(45)74/h28-41,45,63H,13-27H2,1-12H3,(H2,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,71)(H,59,69)(H,60,74)(H,61,72)(H,62,73)(H,66,67)/t33-,34+,35-,36-,37-,38+,39+,40-,41+,45+/m0/s1 3D Structure for NP0015852 (Bananamide 3) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H93N9O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1080.3760 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1079.68420 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-{[(3R,6R,9S,12S,15R,18R,19S)-9-(2-carbamoylethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-{[(3R,6R,9S,12S,15R,18R,19S)-9-(2-carbamoylethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-3-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H93N9O14/c1-13-14-15-16-17-18-34(63)26-43(65)55-36(21-28(2)3)47(69)59-40(27-44(66)67)51(73)62-45-33(12)76-53(75)41(25-32(10)11)61-50(72)38(23-30(6)7)57-46(68)35(19-20-42(54)64)56-48(70)37(22-29(4)5)58-49(71)39(24-31(8)9)60-52(45)74/h28-41,45,63H,13-27H2,1-12H3,(H2,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,71)(H,59,69)(H,60,74)(H,61,72)(H,62,73)(H,66,67) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MITVMDRXQKMCQE-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 | NPA024753 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720619 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
