Showing NP-Card for Brintonamide C (NP0018431)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:03:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018431 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brintonamide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brintonamide C is found in Unknown sp. Based on a literature review very few articles have been published on 2-[2-({[1-(2-{[2-(dimethylamino)-3-phenylpropanoyl]oxy}-3-methylpentanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-methylacetamido]-N-[1-({1-[2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}(methyl)carbamoyl)ethyl]-4-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018431 (Brintonamide C)
Mrv1652307042107403D
140143 0 0 0 0 999 V2000
6.2488 -2.9401 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 -2.1090 -1.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7999 -1.4048 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4027 -0.4881 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5562 -0.5626 0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9538 -0.1093 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1403 1.2692 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1663 2.0418 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4099 1.9204 1.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6355 1.3653 0.6107 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8741 -0.0634 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4951 -0.5460 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7121 -1.8874 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3022 -2.8088 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6772 -2.3398 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4735 -0.9904 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3142 3.3516 1.2773 N 0 0 2 0 0 0 0 0 0 0 0 0
8.9639 3.9289 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6184 3.8884 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.2119 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0687 -1.6959 2.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.4175 2.2399 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -2.1753 3.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7112 -3.2139 3.1041 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9006 -2.5382 2.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4649 -1.0976 2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9975 -0.3042 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -0.1996 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 0.4514 1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 1.1989 0.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1728 2.0297 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 2.4508 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 2.4859 1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 2.3973 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 2.9151 0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2947 3.7767 -0.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7032 4.3148 -0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7835 3.3371 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 5.2304 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 1.5344 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 1.0547 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 0.7757 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -0.5741 -0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0342 -1.3205 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 -0.7251 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6103 -0.3869 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 -1.2142 0.6524 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6863 -1.4428 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4560 -1.5324 0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7430 -2.8603 -0.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1635 -3.4078 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8485 -3.8905 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -4.5150 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1637 -4.6798 -3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4433 -4.2178 -3.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9164 -3.6087 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3120 -0.4008 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6970 0.2464 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8336 0.1741 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5716 -0.1215 -2.5010 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9533 -0.0128 -3.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4338 1.2871 -2.5204 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8720 1.2311 -1.1296 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9968 0.8120 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0263 -0.3314 0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0630 1.6412 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1237 1.2580 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -2.3522 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 -3.7203 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1677 -3.4633 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -2.8261 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 -1.4145 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6199 -2.1651 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0639 -1.0790 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 -0.1362 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8998 0.3915 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0504 0.3637 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5428 1.6559 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5634 1.9131 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6059 1.5396 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8175 0.1673 2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2101 -2.2552 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4725 -3.8699 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3620 -3.0874 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9979 -0.7000 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6035 3.2247 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1604 4.6831 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7892 4.5036 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2612 3.9085 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5243 4.9125 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1459 3.2721 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -1.4184 4.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -2.5305 3.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -3.4692 3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -4.1006 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -2.5669 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -2.9893 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -0.6912 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 0.4311 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 0.4381 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 1.8940 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 1.4384 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 2.5656 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8775 3.2353 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 3.3689 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 4.6824 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 3.3489 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 4.9801 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7021 2.7777 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0361 2.7180 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7338 3.9466 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 5.4962 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 4.7178 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 6.1154 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 1.0958 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -1.1322 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -2.4149 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 -1.1836 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 -1.1134 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 -2.3760 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2430 -0.5285 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6290 -1.5830 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8504 -1.7727 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 -3.6555 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8877 -2.9078 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 -3.7722 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 -4.8966 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 -5.1687 -4.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0501 -4.3620 -4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -3.2373 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9670 0.7242 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0717 -1.0125 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8594 0.1509 -4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5928 -0.8364 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5537 1.2697 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0497 2.1626 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4641 2.1936 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7933 0.9299 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8368 2.1165 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6874 0.4333 0.4296 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
5 20 1 0 0 0 0
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22 23 1 0 0 0 0
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24 25 1 0 0 0 0
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26 27 1 0 0 0 0
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27 29 1 0 0 0 0
29 30 1 0 0 0 0
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31 32 2 0 0 0 0
31 33 1 0 0 0 0
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35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
35 40 1 0 0 0 0
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40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
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45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
49 57 1 0 0 0 0
57 58 2 0 0 0 0
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59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 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
16 11 1 0 0 0 0
26 22 1 0 0 0 0
56 51 1 0 0 0 0
63 59 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 0 0 0 0
2 72 1 0 0 0 0
3 73 1 1 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
5 77 1 6 0 0 0
9 78 1 1 0 0 0
10 79 1 0 0 0 0
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12 81 1 0 0 0 0
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16 85 1 0 0 0 0
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18 88 1 0 0 0 0
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23 92 1 0 0 0 0
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30100 1 0 0 0 0
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55129 1 0 0 0 0
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67140 1 0 0 0 0
M END
3D MOL for NP0018431 (Brintonamide C)
RDKit 3D
140143 0 0 0 0 0 0 0 0999 V2000
6.2488 -2.9401 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 -2.1090 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7999 -1.4048 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4027 -0.4881 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5562 -0.5626 0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9538 -0.1093 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1403 1.2692 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1663 2.0418 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4099 1.9204 1.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6355 1.3653 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8741 -0.0634 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4951 -0.5460 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7121 -1.8874 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3022 -2.8088 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6772 -2.3398 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4735 -0.9904 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3142 3.3516 1.2773 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9639 3.9289 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6184 3.8884 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.2119 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0687 -1.6959 2.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.4175 2.2399 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -2.1753 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -3.2139 3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -2.5382 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 -1.0976 2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9975 -0.3042 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -0.1996 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 0.4514 1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 1.1989 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 2.0297 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 2.4508 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 2.4859 1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 2.3973 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 2.9151 0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2947 3.7767 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 4.3148 -0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7835 3.3371 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 5.2304 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 1.5344 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 1.0547 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 0.7757 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -0.5741 -0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0342 -1.3205 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 -0.7251 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6103 -0.3869 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 -1.2142 0.6524 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6863 -1.4428 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4560 -1.5324 0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7430 -2.8603 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -3.4078 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8485 -3.8905 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -4.5150 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1637 -4.6798 -3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4433 -4.2178 -3.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9164 -3.6087 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3120 -0.4008 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6970 0.2464 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8336 0.1741 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5716 -0.1215 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9533 -0.0128 -3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4338 1.2871 -2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8720 1.2311 -1.1296 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9968 0.8120 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0263 -0.3314 0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0630 1.6412 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1237 1.2580 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -2.3522 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 -3.7203 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1677 -3.4633 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -2.8261 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 -1.4145 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6199 -2.1651 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0639 -1.0790 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 -0.1362 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8998 0.3915 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0504 0.3637 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5634 1.9131 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
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67139 1 0
67140 1 0
M END
3D SDF for NP0018431 (Brintonamide C)
Mrv1652307042107403D
140143 0 0 0 0 999 V2000
6.2488 -2.9401 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 -2.1090 -1.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7999 -1.4048 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.5562 -0.5626 0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.1403 1.2692 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1663 2.0418 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4099 1.9204 1.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6355 1.3653 0.6107 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8741 -0.0634 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4951 -0.5460 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3022 -2.8088 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6772 -2.3398 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4735 -0.9904 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3142 3.3516 1.2773 N 0 0 2 0 0 0 0 0 0 0 0 0
8.9639 3.9289 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6184 3.8884 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.2119 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7112 -3.2139 3.1041 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9006 -2.5382 2.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9975 -0.3042 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -0.1996 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 0.4514 1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 1.1989 0.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1728 2.0297 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 2.4508 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6993 -0.5741 -0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.1237 1.2580 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -2.3522 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0504 0.3637 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2612 3.9085 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5243 4.9125 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1459 3.2721 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -1.4184 4.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -2.5305 3.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -3.4692 3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -4.1006 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -2.5669 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -2.9893 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -0.6912 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 0.4311 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 0.4381 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 1.8940 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 1.4384 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 2.5656 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8775 3.2353 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
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50124 1 0 0 0 0
50125 1 0 0 0 0
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53127 1 0 0 0 0
54128 1 0 0 0 0
55129 1 0 0 0 0
56130 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 1 0 0 0
67138 1 0 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018431
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)[C@]1([H])N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H73N7O10/c1-11-33(4)43(67-50(65)41(53(6)7)30-36-22-16-13-17-23-36)48(63)56-26-18-24-37(56)44(59)51-31-42(58)54(8)39(28-32(2)3)45(60)52-34(5)46(61)55(9)40(29-35-20-14-12-15-21-35)47(62)57-27-19-25-38(57)49(64)66-10/h12-17,20-23,32-34,37-41,43H,11,18-19,24-31H2,1-10H3,(H,51,59)(H,52,60)/t33-,34+,37-,38+,39+,40-,41-,43+/m1/s1
> <INCHI_KEY>
YUUZXYIURFEAIK-UHFFFAOYSA-N
> <FORMULA>
C50H73N7O10
> <MOLECULAR_WEIGHT>
932.173
> <EXACT_MASS>
931.541891579
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
102.61227257557893
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S)-1-(2-{2-[(2S)-2-(2-{[(2R)-1-[(2S,3R)-2-{[(2R)-2-(dimethylamino)-3-phenylpropanoyl]oxy}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-methylacetamido)-4-methylpentanamido]-N-methylpropanamido}-3-phenylpropanoyl)pyrrolidine-2-carboxylate
> <ALOGPS_LOGP>
4.91
> <JCHEM_LOGP>
3.6790845173333313
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.73045053738048
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.163644071489633
> <JCHEM_PKA_STRONGEST_BASIC>
6.340741648483618
> <JCHEM_POLAR_SURFACE_AREA>
195.28
> <JCHEM_REFRACTIVITY>
251.6536
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-(2-{2-[(2S)-2-(2-{[(2R)-1-[(2S,3R)-2-{[(2R)-2-(dimethylamino)-3-phenylpropanoyl]oxy}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-methylacetamido)-4-methylpentanamido]-N-methylpropanamido}-3-phenylpropanoyl)pyrrolidine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018431 (Brintonamide C)
RDKit 3D
140143 0 0 0 0 0 0 0 0999 V2000
6.2488 -2.9401 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 -2.1090 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7999 -1.4048 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4027 -0.4881 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5562 -0.5626 0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9538 -0.1093 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1403 1.2692 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1663 2.0418 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4099 1.9204 1.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6355 1.3653 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8741 -0.0634 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4951 -0.5460 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7121 -1.8874 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3022 -2.8088 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6772 -2.3398 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4735 -0.9904 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3142 3.3516 1.2773 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9639 3.9289 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6184 3.8884 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.2119 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0687 -1.6959 2.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.4175 2.2399 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -2.1753 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -3.2139 3.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -2.5382 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 -1.0976 2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9975 -0.3042 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -0.1996 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 0.4514 1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 1.1989 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 2.0297 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 2.4508 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 2.4859 1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 2.3973 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 2.9151 0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2947 3.7767 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 4.3148 -0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7835 3.3371 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 5.2304 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 1.5344 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 1.0547 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 0.7757 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -0.5741 -0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0342 -1.3205 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 -0.7251 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6103 -0.3869 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 -1.2142 0.6524 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6863 -1.4428 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4560 -1.5324 0.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7430 -2.8603 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -3.4078 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8485 -3.8905 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -4.5150 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1637 -4.6798 -3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4433 -4.2178 -3.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9164 -3.6087 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3120 -0.4008 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6970 0.2464 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8336 0.1741 -1.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5716 -0.1215 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9533 -0.0128 -3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4338 1.2871 -2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8720 1.2311 -1.1296 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9968 0.8120 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0263 -0.3314 0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0630 1.6412 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1237 1.2580 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -2.3522 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 -3.7203 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1677 -3.4633 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -2.8261 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 -1.4145 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6199 -2.1651 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0639 -1.0790 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 -0.1362 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8998 0.3915 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0504 0.3637 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5428 1.6559 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5634 1.9131 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6059 1.5396 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8175 0.1673 2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2101 -2.2552 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4725 -3.8699 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3620 -3.0874 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9979 -0.7000 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6035 3.2247 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1604 4.6831 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7892 4.5036 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2612 3.9085 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5243 4.9125 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1459 3.2721 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -1.4184 4.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -2.5305 3.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -3.4692 3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -4.1006 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -2.5669 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -2.9893 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -0.6912 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 0.4311 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 0.4381 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 1.8940 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 1.4384 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 2.5656 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8775 3.2353 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 3.3689 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 4.6824 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 3.3489 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 4.9801 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7021 2.7777 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0361 2.7180 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7338 3.9466 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 5.4962 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 4.7178 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 6.1154 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 1.0958 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -1.1322 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -2.4149 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 -1.1836 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 -1.1134 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 -2.3760 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2430 -0.5285 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6290 -1.5830 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8504 -1.7727 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 -3.6555 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8877 -2.9078 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 -3.7722 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 -4.8966 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 -5.1687 -4.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0501 -4.3620 -4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -3.2373 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9670 0.7242 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0717 -1.0125 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8594 0.1509 -4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5928 -0.8364 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5537 1.2697 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0497 2.1626 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4641 2.1936 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7933 0.9299 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8368 2.1165 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6874 0.4333 0.4296 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
9 17 1 0
17 18 1 0
17 19 1 0
5 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
35 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
49 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
16 11 1 0
26 22 1 0
56 51 1 0
63 59 1 0
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 0
2 72 1 0
3 73 1 1
4 74 1 0
4 75 1 0
4 76 1 0
5 77 1 6
9 78 1 1
10 79 1 0
10 80 1 0
12 81 1 0
13 82 1 0
14 83 1 0
15 84 1 0
16 85 1 0
18 86 1 0
18 87 1 0
18 88 1 0
19 89 1 0
19 90 1 0
19 91 1 0
23 92 1 0
23 93 1 0
24 94 1 0
24 95 1 0
25 96 1 0
25 97 1 0
26 98 1 1
29 99 1 0
30100 1 0
30101 1 0
34102 1 0
34103 1 0
34104 1 0
35105 1 1
36106 1 0
36107 1 0
37108 1 1
38109 1 0
38110 1 0
38111 1 0
39112 1 0
39113 1 0
39114 1 0
42115 1 0
43116 1 6
44117 1 0
44118 1 0
44119 1 0
48120 1 0
48121 1 0
48122 1 0
49123 1 1
50124 1 0
50125 1 0
52126 1 0
53127 1 0
54128 1 0
55129 1 0
56130 1 0
60131 1 0
60132 1 0
61133 1 0
61134 1 0
62135 1 0
62136 1 0
63137 1 1
67138 1 0
67139 1 0
67140 1 0
M END
PDB for NP0018431 (Brintonamide C)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 6.249 -2.940 -2.606 0.00 0.00 C+0 HETATM 2 C UNK 0 5.691 -2.109 -1.429 0.00 0.00 C+0 HETATM 3 C UNK 0 6.800 -1.405 -0.740 0.00 0.00 C+0 HETATM 4 C UNK 0 7.403 -0.488 -1.835 0.00 0.00 C+0 HETATM 5 C UNK 0 6.556 -0.563 0.436 0.00 0.00 C+0 HETATM 6 O UNK 0 7.954 -0.109 0.779 0.00 0.00 O+0 HETATM 7 C UNK 0 8.140 1.269 0.908 0.00 0.00 C+0 HETATM 8 O UNK 0 7.166 2.042 0.711 0.00 0.00 O+0 HETATM 9 C UNK 0 9.410 1.920 1.266 0.00 0.00 C+0 HETATM 10 C UNK 0 10.636 1.365 0.611 0.00 0.00 C+0 HETATM 11 C UNK 0 10.874 -0.063 0.895 0.00 0.00 C+0 HETATM 12 C UNK 0 11.495 -0.546 2.026 0.00 0.00 C+0 HETATM 13 C UNK 0 11.712 -1.887 2.224 0.00 0.00 C+0 HETATM 14 C UNK 0 11.302 -2.809 1.270 0.00 0.00 C+0 HETATM 15 C UNK 0 10.677 -2.340 0.133 0.00 0.00 C+0 HETATM 16 C UNK 0 10.473 -0.990 -0.043 0.00 0.00 C+0 HETATM 17 N UNK 0 9.314 3.352 1.277 0.00 0.00 N+0 HETATM 18 C UNK 0 8.964 3.929 0.016 0.00 0.00 C+0 HETATM 19 C UNK 0 10.618 3.888 1.639 0.00 0.00 C+0 HETATM 20 C UNK 0 6.088 -1.212 1.674 0.00 0.00 C+0 HETATM 21 O UNK 0 7.069 -1.696 2.405 0.00 0.00 O+0 HETATM 22 N UNK 0 4.851 -1.418 2.240 0.00 0.00 N+0 HETATM 23 C UNK 0 4.707 -2.175 3.568 0.00 0.00 C+0 HETATM 24 C UNK 0 3.711 -3.214 3.104 0.00 0.00 C+0 HETATM 25 C UNK 0 2.901 -2.538 2.021 0.00 0.00 C+0 HETATM 26 C UNK 0 3.465 -1.098 2.062 0.00 0.00 C+0 HETATM 27 C UNK 0 2.998 -0.304 0.989 0.00 0.00 C+0 HETATM 28 O UNK 0 3.572 -0.200 -0.107 0.00 0.00 O+0 HETATM 29 N UNK 0 1.773 0.451 1.130 0.00 0.00 N+0 HETATM 30 C UNK 0 1.341 1.199 0.009 0.00 0.00 C+0 HETATM 31 C UNK 0 0.173 2.030 0.060 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.171 2.451 -1.145 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.660 2.486 1.057 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.296 2.397 2.467 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.056 2.915 0.818 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.295 3.777 -0.309 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.703 4.315 -0.501 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.784 3.337 -0.679 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.704 5.230 -1.729 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.695 1.534 0.781 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.766 1.055 1.993 0.00 0.00 O+0 HETATM 42 N UNK 0 -3.162 0.776 -0.270 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.699 -0.574 -0.004 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.034 -1.321 1.073 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.122 -0.725 -0.256 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.610 -0.387 -1.405 0.00 0.00 O+0 HETATM 47 N UNK 0 -6.095 -1.214 0.652 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.686 -1.443 2.032 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.456 -1.532 0.300 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.743 -2.860 -0.231 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.163 -3.408 -1.436 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.848 -3.890 -1.499 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.356 -4.515 -2.637 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.164 -4.680 -3.760 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.443 -4.218 -3.724 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.916 -3.609 -2.606 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.312 -0.401 0.028 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.697 0.246 1.130 0.00 0.00 O+0 HETATM 59 N UNK 0 -8.834 0.174 -1.121 0.00 0.00 N+0 HETATM 60 C UNK 0 -8.572 -0.122 -2.501 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.953 -0.013 -3.154 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.434 1.287 -2.520 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.872 1.231 -1.130 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.997 0.812 -0.236 0.00 0.00 C+0 HETATM 65 O UNK 0 -11.026 -0.331 0.318 0.00 0.00 O+0 HETATM 66 O UNK 0 -12.063 1.641 0.038 0.00 0.00 O+0 HETATM 67 C UNK 0 -13.124 1.258 0.884 0.00 0.00 C+0 HETATM 68 H UNK 0 6.296 -2.352 -3.522 0.00 0.00 H+0 HETATM 69 H UNK 0 5.456 -3.720 -2.780 0.00 0.00 H+0 HETATM 70 H UNK 0 7.168 -3.463 -2.346 0.00 0.00 H+0 HETATM 71 H UNK 0 5.221 -2.826 -0.741 0.00 0.00 H+0 HETATM 72 H UNK 0 4.986 -1.415 -1.935 0.00 0.00 H+0 HETATM 73 H UNK 0 7.620 -2.165 -0.586 0.00 0.00 H+0 HETATM 74 H UNK 0 8.064 -1.079 -2.509 0.00 0.00 H+0 HETATM 75 H UNK 0 6.550 -0.136 -2.438 0.00 0.00 H+0 HETATM 76 H UNK 0 7.900 0.392 -1.399 0.00 0.00 H+0 HETATM 77 H UNK 0 6.050 0.364 0.205 0.00 0.00 H+0 HETATM 78 H UNK 0 9.543 1.656 2.380 0.00 0.00 H+0 HETATM 79 H UNK 0 11.563 1.913 0.933 0.00 0.00 H+0 HETATM 80 H UNK 0 10.606 1.540 -0.507 0.00 0.00 H+0 HETATM 81 H UNK 0 11.818 0.167 2.766 0.00 0.00 H+0 HETATM 82 H UNK 0 12.210 -2.255 3.141 0.00 0.00 H+0 HETATM 83 H UNK 0 11.473 -3.870 1.427 0.00 0.00 H+0 HETATM 84 H UNK 0 10.362 -3.087 -0.590 0.00 0.00 H+0 HETATM 85 H UNK 0 9.998 -0.700 -0.959 0.00 0.00 H+0 HETATM 86 H UNK 0 8.604 3.225 -0.732 0.00 0.00 H+0 HETATM 87 H UNK 0 8.160 4.683 0.222 0.00 0.00 H+0 HETATM 88 H UNK 0 9.789 4.504 -0.457 0.00 0.00 H+0 HETATM 89 H UNK 0 11.261 3.909 0.723 0.00 0.00 H+0 HETATM 90 H UNK 0 10.524 4.912 2.072 0.00 0.00 H+0 HETATM 91 H UNK 0 11.146 3.272 2.384 0.00 0.00 H+0 HETATM 92 H UNK 0 4.207 -1.418 4.189 0.00 0.00 H+0 HETATM 93 H UNK 0 5.661 -2.531 3.903 0.00 0.00 H+0 HETATM 94 H UNK 0 3.096 -3.469 3.989 0.00 0.00 H+0 HETATM 95 H UNK 0 4.255 -4.101 2.724 0.00 0.00 H+0 HETATM 96 H UNK 0 1.861 -2.567 2.352 0.00 0.00 H+0 HETATM 97 H UNK 0 3.013 -2.989 1.040 0.00 0.00 H+0 HETATM 98 H UNK 0 3.069 -0.691 3.038 0.00 0.00 H+0 HETATM 99 H UNK 0 1.237 0.431 2.015 0.00 0.00 H+0 HETATM 100 H UNK 0 1.191 0.438 -0.828 0.00 0.00 H+0 HETATM 101 H UNK 0 2.192 1.894 -0.331 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.638 1.438 2.891 0.00 0.00 H+0 HETATM 103 H UNK 0 0.780 2.566 2.661 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.878 3.235 2.976 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.401 3.369 1.780 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.654 4.682 -0.236 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.048 3.349 -1.326 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.977 4.980 0.377 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.702 2.778 -1.658 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.036 2.718 0.179 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.734 3.947 -0.859 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.664 5.496 -2.015 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.232 4.718 -2.564 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.322 6.115 -1.473 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.138 1.096 -1.251 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.198 -1.132 -0.954 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.245 -2.415 0.896 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.896 -1.184 0.876 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.150 -1.113 2.105 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.155 -2.376 2.141 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.243 -0.529 2.478 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.629 -1.583 2.671 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.850 -1.773 1.473 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.641 -3.656 0.591 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.888 -2.908 -0.382 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.209 -3.772 -0.635 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.346 -4.897 -2.703 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.769 -5.169 -4.653 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.050 -4.362 -4.629 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.935 -3.237 -2.566 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.967 0.724 -2.985 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.072 -1.012 -2.761 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.859 0.151 -4.237 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.593 -0.836 -2.836 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.554 1.270 -2.540 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.050 2.163 -3.109 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.464 2.194 -0.802 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.793 0.930 1.887 0.00 0.00 H+0 HETATM 139 H UNK 0 -13.837 2.116 1.045 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.687 0.433 0.430 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 1 3 71 72 CONECT 3 2 4 5 73 CONECT 4 3 74 75 76 CONECT 5 3 6 20 77 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 78 CONECT 10 9 11 79 80 CONECT 11 10 12 16 CONECT 12 11 13 81 CONECT 13 12 14 82 CONECT 14 13 15 83 CONECT 15 14 16 84 CONECT 16 15 11 85 CONECT 17 9 18 19 CONECT 18 17 86 87 88 CONECT 19 17 89 90 91 CONECT 20 5 21 22 CONECT 21 20 CONECT 22 20 23 26 CONECT 23 22 24 92 93 CONECT 24 23 25 94 95 CONECT 25 24 26 96 97 CONECT 26 25 27 22 98 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 99 CONECT 30 29 31 100 101 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 102 103 104 CONECT 35 33 36 40 105 CONECT 36 35 37 106 107 CONECT 37 36 38 39 108 CONECT 38 37 109 110 111 CONECT 39 37 112 113 114 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 115 CONECT 43 42 44 45 116 CONECT 44 43 117 118 119 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 120 121 122 CONECT 49 47 50 57 123 CONECT 50 49 51 124 125 CONECT 51 50 52 56 CONECT 52 51 53 126 CONECT 53 52 54 127 CONECT 54 53 55 128 CONECT 55 54 56 129 CONECT 56 55 51 130 CONECT 57 49 58 59 CONECT 58 57 CONECT 59 57 60 63 CONECT 60 59 61 131 132 CONECT 61 60 62 133 134 CONECT 62 61 63 135 136 CONECT 63 62 64 59 137 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 138 139 140 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 2 CONECT 73 3 CONECT 74 4 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 9 CONECT 79 10 CONECT 80 10 CONECT 81 12 CONECT 82 13 CONECT 83 14 CONECT 84 15 CONECT 85 16 CONECT 86 18 CONECT 87 18 CONECT 88 18 CONECT 89 19 CONECT 90 19 CONECT 91 19 CONECT 92 23 CONECT 93 23 CONECT 94 24 CONECT 95 24 CONECT 96 25 CONECT 97 25 CONECT 98 26 CONECT 99 29 CONECT 100 30 CONECT 101 30 CONECT 102 34 CONECT 103 34 CONECT 104 34 CONECT 105 35 CONECT 106 36 CONECT 107 36 CONECT 108 37 CONECT 109 38 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 39 CONECT 115 42 CONECT 116 43 CONECT 117 44 CONECT 118 44 CONECT 119 44 CONECT 120 48 CONECT 121 48 CONECT 122 48 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 52 CONECT 127 53 CONECT 128 54 CONECT 129 55 CONECT 130 56 CONECT 131 60 CONECT 132 60 CONECT 133 61 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 67 CONECT 139 67 CONECT 140 67 MASTER 0 0 0 0 0 0 0 0 140 0 286 0 END SMILES for NP0018431 (Brintonamide C)[H]N(C(=O)[C@]1([H])N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018431 (Brintonamide C)InChI=1S/C50H73N7O10/c1-11-33(4)43(67-50(65)41(53(6)7)30-36-22-16-13-17-23-36)48(63)56-26-18-24-37(56)44(59)51-31-42(58)54(8)39(28-32(2)3)45(60)52-34(5)46(61)55(9)40(29-35-20-14-12-15-21-35)47(62)57-27-19-25-38(57)49(64)66-10/h12-17,20-23,32-34,37-41,43H,11,18-19,24-31H2,1-10H3,(H,51,59)(H,52,60)/t33-,34+,37-,38+,39+,40-,41-,43+/m1/s1 3D Structure for NP0018431 (Brintonamide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H73N7O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 932.1730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 931.54189 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S)-1-(2-{2-[(2S)-2-(2-{[(2R)-1-[(2S,3R)-2-{[(2R)-2-(dimethylamino)-3-phenylpropanoyl]oxy}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-methylacetamido)-4-methylpentanamido]-N-methylpropanamido}-3-phenylpropanoyl)pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2S)-1-(2-{2-[(2S)-2-(2-{[(2R)-1-[(2S,3R)-2-{[(2R)-2-(dimethylamino)-3-phenylpropanoyl]oxy}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-N-methylacetamido)-4-methylpentanamido]-N-methylpropanamido}-3-phenylpropanoyl)pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(OC(=O)C(CC1=CC=CC=C1)N(C)C)C(=O)N1CCCC1C(=O)NCC(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H73N7O10/c1-11-33(4)43(67-50(65)41(53(6)7)30-36-22-16-13-17-23-36)48(63)56-26-18-24-37(56)44(59)51-31-42(58)54(8)39(28-32(2)3)45(60)52-34(5)46(61)55(9)40(29-35-20-14-12-15-21-35)47(62)57-27-19-25-38(57)49(64)66-10/h12-17,20-23,32-34,37-41,43H,11,18-19,24-31H2,1-10H3,(H,51,59)(H,52,60) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YUUZXYIURFEAIK-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 | NPA027597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683886 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
