Showing NP-Card for Jizanpeptin B (NP0018191)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:47:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:27:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018191 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Jizanpeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Jizanpeptin B is found in Symploca. Based on a literature review very few articles have been published on CHEMBL4166165. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018191 (Jizanpeptin B)
Mrv1652307042107393D
148150 0 0 0 0 999 V2000
0.8862 -3.8022 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -3.8723 1.5939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2586 -3.8400 0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7722 -4.9931 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -2.5197 -0.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9795 -2.6716 -1.7419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -2.2897 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 -1.9613 -3.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -2.2109 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1172 -3.5230 -1.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2695 -3.7556 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5502 -3.5843 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6489 -3.8049 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4335 -4.2044 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5399 -4.4245 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8411 -4.2301 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1515 -4.3801 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 -4.9299 3.6500 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 -4.1607 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 -1.0880 -1.4537 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 -1.2028 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 0.2164 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 1.2066 -1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 0.5692 0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1287 0.7101 1.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9181 -0.6196 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1025 1.7804 1.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7742 1.7580 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 1.6463 0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 2.6313 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 3.6687 -0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 2.3590 -0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4856 1.6156 0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0839 2.2698 1.9982 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4792 1.6350 2.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2727 2.4237 2.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 3.5735 -0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 4.0560 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 5.2406 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 3.4072 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3247 4.5018 -0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1945 5.3387 -1.6242 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2909 6.3848 -1.5596 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2831 7.3003 -2.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3569 8.2669 -2.5979 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4580 2.4305 -1.3257 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 1.0382 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 0.3256 -1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 0.2113 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6734 0.9057 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 0.3957 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -0.7387 -0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 1.0825 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3162 0.2257 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2476 0.5171 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 1.5057 -1.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4223 -0.3748 -1.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0330 -1.8356 -1.0982 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2218 -2.5789 -1.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8907 -4.2238 -1.2369 S 0 0 2 0 0 6 0 0 0 0 0 0
9.9278 -4.6586 -2.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5387 -4.5445 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0725 -5.0649 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1426 0.0295 -2.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4004 0.4375 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 1.4272 1.8501 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1183 2.3423 2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 0.1858 2.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -0.7347 0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7621 -0.0492 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -1.2354 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1538 -2.1315 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 -2.7885 -1.7283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -3.7579 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -4.6881 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8428 -3.2927 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6602 -3.6613 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0288 -5.0263 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6045 -4.3924 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9821 -3.2618 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0527 -4.2925 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2367 -1.0478 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0923 -2.1730 -3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 -0.4326 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 -0.3739 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8611 0.8242 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2331 -1.3901 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2114 -0.9310 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7339 -0.5084 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 2.8144 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9521 1.6969 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7685 0.7515 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8963 1.9644 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4587 2.5809 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 1.7230 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 0.5740 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 1.5142 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 3.3584 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 2.1383 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 0.6270 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2690 3.3442 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 4.1718 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 2.9194 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2158 5.1206 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 4.0469 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2151 5.7834 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4631 4.6838 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 7.0358 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 5.9315 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 6.6484 -3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 7.7603 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2544 9.0909 -3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 8.5418 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 2.8291 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.5255 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 1.8139 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3733 2.0205 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4390 -0.6220 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1104 -0.2770 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5007 -2.1501 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4364 -2.0238 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6105 -4.4235 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9321 0.7206 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9875 -0.3114 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3004 1.3666 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1676 1.9485 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 2.8019 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 3.2147 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 1.8486 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 -0.1104 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6852 -0.6546 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 0.3808 3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 -1.4757 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 0.9689 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 0.0347 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -0.5490 2.6653 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
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17 18 1 0 0 0 0
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40 46 1 0 0 0 0
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51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 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
60 59 1 6 0 0 0
60 61 2 0 0 0 0
60 62 2 0 0 0 0
60 63 1 0 0 0 0
57 64 1 0 0 0 0
64 65 1 0 0 0 0
53 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
49 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 5 1 0 0 0 0
19 11 1 0 0 0 0
35 29 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 1 0 0 0
4 80 1 0 0 0 0
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4 82 1 0 0 0 0
5 83 1 1 0 0 0
6 84 1 0 0 0 0
9 85 1 1 0 0 0
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10 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
19 93 1 0 0 0 0
21 94 1 0 0 0 0
21 95 1 0 0 0 0
21 96 1 0 0 0 0
24 97 1 1 0 0 0
25 98 1 1 0 0 0
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26101 1 0 0 0 0
27102 1 0 0 0 0
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70148 1 0 0 0 0
M END
3D MOL for NP0018191 (Jizanpeptin B)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
0.8862 -3.8022 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -3.8723 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -3.8400 0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7722 -4.9931 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -2.5197 -0.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9795 -2.6716 -1.7419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -2.2897 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 -1.9613 -3.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -2.2109 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1172 -3.5230 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2695 -3.7556 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5502 -3.5843 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6489 -3.8049 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4335 -4.2044 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5399 -4.4245 2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8411 -4.2301 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1515 -4.3801 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8362 -4.9299 3.6500 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 -4.1607 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 -1.0880 -1.4537 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 -1.2028 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 0.2164 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 1.2066 -1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 0.5692 0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1287 0.7101 1.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9181 -0.6196 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1025 1.7804 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7742 1.7580 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 1.6463 0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 2.6313 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 3.6687 -0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 2.3590 -0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4856 1.6156 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 2.2698 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 1.6350 2.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.3247 4.5018 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2909 6.3848 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 7.3003 -2.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3569 8.2669 -2.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 2.4305 -1.3257 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 1.0382 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 0.3256 -1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 0.2113 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6734 0.9057 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 0.3957 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -0.7387 -0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 1.0825 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3162 0.2257 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2476 0.5171 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1093 1.5057 -1.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2218 -2.5789 -1.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5387 -4.5445 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0725 -5.0649 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1426 0.0295 -2.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4004 0.4375 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 1.4272 1.8501 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1183 2.3423 2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 0.1858 2.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0018191 (Jizanpeptin B)
Mrv1652307042107393D
148150 0 0 0 0 999 V2000
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4 82 1 0 0 0 0
5 83 1 1 0 0 0
6 84 1 0 0 0 0
9 85 1 1 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
19 93 1 0 0 0 0
21 94 1 0 0 0 0
21 95 1 0 0 0 0
21 96 1 0 0 0 0
24 97 1 1 0 0 0
25 98 1 1 0 0 0
26 99 1 0 0 0 0
26100 1 0 0 0 0
26101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
32107 1 6 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 1 0 0 0
36113 1 0 0 0 0
37114 1 0 0 0 0
40115 1 1 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
46126 1 0 0 0 0
49127 1 6 0 0 0
50128 1 0 0 0 0
53129 1 6 0 0 0
54130 1 0 0 0 0
57131 1 1 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
63134 1 0 0 0 0
65135 1 0 0 0 0
65136 1 0 0 0 0
65137 1 0 0 0 0
66138 1 6 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
69145 1 1 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018191
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])O[S](=O)(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C(Br)=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27+,30-,31-,32-,34+,35+,36+,37-,38-,39-/m0/s1
> <INCHI_KEY>
FHDQVQWUFGNFOJ-JUCBTLDGSA-N
> <FORMULA>
C47H75BrN8O16S
> <MOLECULAR_WEIGHT>
1120.12
> <EXACT_MASS>
1118.420513
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
112.16869473662473
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxy]sulfonic acid
> <ALOGPS_LOGP>
1.23
> <JCHEM_LOGP>
0.038905068022486236
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.274237497208807
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6633982825046862
> <JCHEM_PKA_STRONGEST_BASIC>
10.16392532474506
> <JCHEM_POLAR_SURFACE_AREA>
340.73
> <JCHEM_REFRACTIVITY>
264.6107000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.37e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018191 (Jizanpeptin B)
RDKit 3D
148150 0 0 0 0 0 0 0 0999 V2000
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1 2 1 0
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26101 1 0
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27103 1 0
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28105 1 0
28106 1 0
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37114 1 0
40115 1 1
41116 1 0
41117 1 0
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42119 1 0
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50128 1 0
53129 1 6
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58133 1 0
63134 1 0
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67139 1 0
67140 1 0
67141 1 0
68142 1 0
68143 1 0
68144 1 0
69145 1 1
70146 1 0
70147 1 0
70148 1 0
M END
PDB for NP0018191 (Jizanpeptin B)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 0.886 -3.802 1.626 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.598 -3.872 1.594 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.259 -3.840 0.268 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.772 -4.993 -0.589 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.284 -2.520 -0.445 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.980 -2.672 -1.742 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.259 -2.290 -2.057 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.561 -1.961 -3.248 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.431 -2.211 -1.080 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.117 -3.523 -1.157 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.269 -3.756 -0.297 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.550 -3.584 -0.721 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.649 -3.805 0.133 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.434 -4.204 1.428 0.00 0.00 C+0 HETATM 15 O UNK 0 -9.540 -4.425 2.276 0.00 0.00 O+0 HETATM 16 C UNK 0 -10.841 -4.230 1.784 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.152 -4.380 1.865 0.00 0.00 C+0 HETATM 18 Br UNK 0 -6.836 -4.930 3.650 0.00 0.00 Br+0 HETATM 19 C UNK 0 -6.094 -4.161 1.024 0.00 0.00 C+0 HETATM 20 N UNK 0 -5.237 -1.088 -1.454 0.00 0.00 N+0 HETATM 21 C UNK 0 -6.200 -1.203 -2.547 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.147 0.216 -0.862 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.289 1.207 -1.680 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.916 0.569 0.515 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.129 0.710 1.345 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.918 -0.620 1.369 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.103 1.780 1.069 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.774 1.758 -0.277 0.00 0.00 C+0 HETATM 29 N UNK 0 -3.982 1.646 0.763 0.00 0.00 N+0 HETATM 30 C UNK 0 -3.460 2.631 -0.083 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.927 3.669 -0.602 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.992 2.359 -0.435 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.486 1.616 0.767 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.084 2.270 1.998 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.479 1.635 2.175 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.273 2.424 2.980 0.00 0.00 O+0 HETATM 37 N UNK 0 -1.290 3.574 -0.748 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.071 4.056 -0.295 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.060 5.241 0.210 0.00 0.00 O+0 HETATM 40 C UNK 0 1.265 3.407 -0.296 0.00 0.00 C+0 HETATM 41 C UNK 0 2.325 4.502 -0.380 0.00 0.00 C+0 HETATM 42 C UNK 0 2.195 5.339 -1.624 0.00 0.00 C+0 HETATM 43 C UNK 0 3.291 6.385 -1.560 0.00 0.00 C+0 HETATM 44 C UNK 0 3.283 7.300 -2.756 0.00 0.00 C+0 HETATM 45 N UNK 0 4.357 8.267 -2.598 0.00 0.00 N+0 HETATM 46 N UNK 0 1.458 2.430 -1.326 0.00 0.00 N+0 HETATM 47 C UNK 0 1.539 1.038 -1.229 0.00 0.00 C+0 HETATM 48 O UNK 0 0.639 0.326 -1.833 0.00 0.00 O+0 HETATM 49 C UNK 0 2.534 0.211 -0.521 0.00 0.00 C+0 HETATM 50 N UNK 0 3.673 0.906 0.003 0.00 0.00 N+0 HETATM 51 C UNK 0 4.975 0.396 -0.109 0.00 0.00 C+0 HETATM 52 O UNK 0 5.081 -0.739 -0.701 0.00 0.00 O+0 HETATM 53 C UNK 0 6.150 1.083 0.403 0.00 0.00 C+0 HETATM 54 N UNK 0 7.316 0.226 0.165 0.00 0.00 N+0 HETATM 55 C UNK 0 8.248 0.517 -0.847 0.00 0.00 C+0 HETATM 56 O UNK 0 8.109 1.506 -1.586 0.00 0.00 O+0 HETATM 57 C UNK 0 9.422 -0.375 -1.034 0.00 0.00 C+0 HETATM 58 C UNK 0 9.033 -1.836 -1.098 0.00 0.00 C+0 HETATM 59 O UNK 0 10.222 -2.579 -1.172 0.00 0.00 O+0 HETATM 60 S UNK 0 9.891 -4.224 -1.237 0.00 0.00 S+0 HETATM 61 O UNK 0 9.928 -4.659 -2.669 0.00 0.00 O+0 HETATM 62 O UNK 0 8.539 -4.545 -0.663 0.00 0.00 O+0 HETATM 63 O UNK 0 11.072 -5.065 -0.357 0.00 0.00 O+0 HETATM 64 O UNK 0 10.143 0.030 -2.144 0.00 0.00 O+0 HETATM 65 C UNK 0 11.400 0.438 -1.783 0.00 0.00 C+0 HETATM 66 C UNK 0 6.175 1.427 1.850 0.00 0.00 C+0 HETATM 67 C UNK 0 5.118 2.342 2.356 0.00 0.00 C+0 HETATM 68 C UNK 0 6.182 0.186 2.729 0.00 0.00 C+0 HETATM 69 C UNK 0 1.891 -0.735 0.521 0.00 0.00 C+0 HETATM 70 C UNK 0 1.762 -0.049 1.870 0.00 0.00 C+0 HETATM 71 O UNK 0 0.763 -1.235 -0.021 0.00 0.00 O+0 HETATM 72 C UNK 0 0.154 -2.131 -0.741 0.00 0.00 C+0 HETATM 73 O UNK 0 0.588 -2.789 -1.728 0.00 0.00 O+0 HETATM 74 H UNK 0 1.396 -3.758 0.660 0.00 0.00 H+0 HETATM 75 H UNK 0 1.335 -4.688 2.192 0.00 0.00 H+0 HETATM 76 H UNK 0 1.235 -2.934 2.251 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.884 -4.804 2.182 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.996 -3.051 2.258 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.362 -4.131 0.505 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.240 -4.971 -1.597 0.00 0.00 H+0 HETATM 81 H UNK 0 0.337 -4.949 -0.611 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.022 -5.930 -0.040 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.761 -1.783 0.195 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.385 -3.138 -2.486 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.018 -2.021 -0.071 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.308 -3.830 -2.221 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.337 -4.293 -0.839 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.843 -3.293 -1.717 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.660 -3.661 -0.215 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.029 -5.026 1.031 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.604 -4.392 2.586 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.982 -3.262 1.271 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.053 -4.293 1.347 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.237 -1.048 -2.192 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.092 -2.173 -3.090 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.019 -0.433 -3.325 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.390 -0.374 0.963 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.861 0.824 2.455 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.233 -1.390 1.793 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.211 -0.931 0.370 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.734 -0.508 2.104 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.703 2.814 1.301 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.952 1.697 1.822 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.769 0.752 -0.738 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.896 1.964 -0.161 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.459 2.581 -0.955 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.016 1.723 -1.335 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.898 0.574 0.695 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.410 1.514 0.817 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.197 3.358 1.783 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.467 2.138 2.910 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.290 0.627 2.515 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.269 3.344 2.610 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.834 4.172 -1.447 0.00 0.00 H+0 HETATM 115 H UNK 0 1.485 2.919 0.674 0.00 0.00 H+0 HETATM 116 H UNK 0 2.216 5.121 0.527 0.00 0.00 H+0 HETATM 117 H UNK 0 3.334 4.047 -0.350 0.00 0.00 H+0 HETATM 118 H UNK 0 1.215 5.783 -1.775 0.00 0.00 H+0 HETATM 119 H UNK 0 2.463 4.684 -2.499 0.00 0.00 H+0 HETATM 120 H UNK 0 3.147 7.036 -0.650 0.00 0.00 H+0 HETATM 121 H UNK 0 4.287 5.931 -1.453 0.00 0.00 H+0 HETATM 122 H UNK 0 3.499 6.648 -3.645 0.00 0.00 H+0 HETATM 123 H UNK 0 2.306 7.760 -2.924 0.00 0.00 H+0 HETATM 124 H UNK 0 4.254 9.091 -3.213 0.00 0.00 H+0 HETATM 125 H UNK 0 4.519 8.542 -1.605 0.00 0.00 H+0 HETATM 126 H UNK 0 1.546 2.829 -2.315 0.00 0.00 H+0 HETATM 127 H UNK 0 2.981 -0.526 -1.294 0.00 0.00 H+0 HETATM 128 H UNK 0 3.526 1.814 0.467 0.00 0.00 H+0 HETATM 129 H UNK 0 6.373 2.021 -0.188 0.00 0.00 H+0 HETATM 130 H UNK 0 7.439 -0.622 0.780 0.00 0.00 H+0 HETATM 131 H UNK 0 10.110 -0.277 -0.133 0.00 0.00 H+0 HETATM 132 H UNK 0 8.501 -2.150 -0.181 0.00 0.00 H+0 HETATM 133 H UNK 0 8.436 -2.024 -1.996 0.00 0.00 H+0 HETATM 134 H UNK 0 11.611 -4.423 0.182 0.00 0.00 H+0 HETATM 135 H UNK 0 11.932 0.721 -2.724 0.00 0.00 H+0 HETATM 136 H UNK 0 11.988 -0.311 -1.242 0.00 0.00 H+0 HETATM 137 H UNK 0 11.300 1.367 -1.165 0.00 0.00 H+0 HETATM 138 H UNK 0 7.168 1.948 2.019 0.00 0.00 H+0 HETATM 139 H UNK 0 5.552 2.802 3.312 0.00 0.00 H+0 HETATM 140 H UNK 0 4.912 3.215 1.731 0.00 0.00 H+0 HETATM 141 H UNK 0 4.191 1.849 2.717 0.00 0.00 H+0 HETATM 142 H UNK 0 7.236 -0.110 2.900 0.00 0.00 H+0 HETATM 143 H UNK 0 5.685 -0.655 2.185 0.00 0.00 H+0 HETATM 144 H UNK 0 5.701 0.381 3.715 0.00 0.00 H+0 HETATM 145 H UNK 0 2.745 -1.476 0.706 0.00 0.00 H+0 HETATM 146 H UNK 0 2.182 0.969 1.770 0.00 0.00 H+0 HETATM 147 H UNK 0 0.741 0.035 2.235 0.00 0.00 H+0 HETATM 148 H UNK 0 2.368 -0.549 2.665 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 5 79 CONECT 4 3 80 81 82 CONECT 5 3 6 72 83 CONECT 6 5 7 84 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 20 85 CONECT 10 9 11 86 87 CONECT 11 10 12 19 CONECT 12 11 13 88 CONECT 13 12 14 89 CONECT 14 13 15 17 CONECT 15 14 16 CONECT 16 15 90 91 92 CONECT 17 14 18 19 CONECT 18 17 CONECT 19 17 11 93 CONECT 20 9 21 22 CONECT 21 20 94 95 96 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 29 97 CONECT 25 24 26 27 98 CONECT 26 25 99 100 101 CONECT 27 25 28 102 103 CONECT 28 27 104 105 106 CONECT 29 24 30 35 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 107 CONECT 33 32 34 108 109 CONECT 34 33 35 110 111 CONECT 35 34 36 29 112 CONECT 36 35 113 CONECT 37 32 38 114 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 46 115 CONECT 41 40 42 116 117 CONECT 42 41 43 118 119 CONECT 43 42 44 120 121 CONECT 44 43 45 122 123 CONECT 45 44 124 125 CONECT 46 40 47 126 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 69 127 CONECT 50 49 51 128 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 66 129 CONECT 54 53 55 130 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 64 131 CONECT 58 57 59 132 133 CONECT 59 58 60 CONECT 60 59 61 62 63 CONECT 61 60 CONECT 62 60 CONECT 63 60 134 CONECT 64 57 65 CONECT 65 64 135 136 137 CONECT 66 53 67 68 138 CONECT 67 66 139 140 141 CONECT 68 66 142 143 144 CONECT 69 49 70 71 145 CONECT 70 69 146 147 148 CONECT 71 69 72 CONECT 72 71 73 5 CONECT 73 72 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 6 CONECT 85 9 CONECT 86 10 CONECT 87 10 CONECT 88 12 CONECT 89 13 CONECT 90 16 CONECT 91 16 CONECT 92 16 CONECT 93 19 CONECT 94 21 CONECT 95 21 CONECT 96 21 CONECT 97 24 CONECT 98 25 CONECT 99 26 CONECT 100 26 CONECT 101 26 CONECT 102 27 CONECT 103 27 CONECT 104 28 CONECT 105 28 CONECT 106 28 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 36 CONECT 114 37 CONECT 115 40 CONECT 116 41 CONECT 117 41 CONECT 118 42 CONECT 119 42 CONECT 120 43 CONECT 121 43 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 45 CONECT 126 46 CONECT 127 49 CONECT 128 50 CONECT 129 53 CONECT 130 54 CONECT 131 57 CONECT 132 58 CONECT 133 58 CONECT 134 63 CONECT 135 65 CONECT 136 65 CONECT 137 65 CONECT 138 66 CONECT 139 67 CONECT 140 67 CONECT 141 67 CONECT 142 68 CONECT 143 68 CONECT 144 68 CONECT 145 69 CONECT 146 70 CONECT 147 70 CONECT 148 70 MASTER 0 0 0 0 0 0 0 0 148 0 300 0 END SMILES for NP0018191 (Jizanpeptin B)[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])O[S](=O)(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C(Br)=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1([H])[H] INCHI for NP0018191 (Jizanpeptin B)InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27+,30-,31-,32-,34+,35+,36+,37-,38-,39-/m0/s1 3D Structure for NP0018191 (Jizanpeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H75BrN8O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1120.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1118.42051 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxy]sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methoxyethoxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC(Br)=C(OC)C=C2)N(C)C(=O)[C@H]([C@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](COS(O)(=O)=O)OC)C(C)C)[C@@H](C)OC1=O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27+,30-,31-,32-,34+,35+,36+,37-,38-,39-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FHDQVQWUFGNFOJ-JUCBTLDGSA-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 | NPA022689 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 65791029 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590026 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
