Showing NP-Card for Jizanpeptin D (NP0018193)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:47:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:27:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018193 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Jizanpeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Jizanpeptin D is found in Symploca. Based on a literature review very few articles have been published on (2S,3S)-N-[(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]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1-hydroxy-2-methoxy-3-(sulfooxy)propylidene]amino}-3-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018193 (Jizanpeptin D)
Mrv1652307042107393D
151153 0 0 0 0 999 V2000
6.4818 -2.6874 -4.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5915 -2.0451 -2.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1243 -0.6515 -2.7428 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5666 -0.8619 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 0.1116 -1.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5356 -0.6358 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 -0.0036 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1536 1.2394 0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 -0.7461 2.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1442 -1.7799 1.9767 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1607 -2.5367 3.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -3.6579 3.1812 S 0 0 1 0 0 6 0 0 0 0 0 0
7.8161 -5.0419 2.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4401 -3.4360 2.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1858 -3.6472 4.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2139 0.1066 3.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 -0.0373 4.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.3186 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -0.2802 -1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 1.0867 -3.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 1.3090 -3.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7279 2.6999 -3.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 3.2940 -4.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 3.5487 -2.9520 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 3.7418 -1.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5532 4.6634 -0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2511 4.8883 0.5021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1685 5.7531 1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3224 7.1616 0.8224 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8379 7.2983 -0.5435 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8440 4.4709 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 5.7171 -1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 3.8692 -1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 2.7815 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0622 2.5690 0.7847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6746 3.5062 1.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1200 3.0280 2.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9095 4.1417 2.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 2.2700 0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 2.8330 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 3.3460 -1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 1.0312 1.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6757 1.2871 1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4116 2.0284 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 1.5608 2.7471 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5312 1.8291 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 -0.0106 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 -0.5100 -0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 -0.5514 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9185 -0.4775 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -1.2048 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9720 -1.7993 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9483 -2.8871 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 -2.6386 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1219 -3.6911 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 -4.9835 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 -6.0241 1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -5.8745 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 -5.2085 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 -7.0050 0.7932 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.5753 -4.2039 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 -2.4120 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 -2.9380 -1.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 -2.9271 -1.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 -2.2636 -1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1046 -3.0183 -0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6330 -3.2290 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 -4.2121 -0.7612 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9858 -5.4029 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 -1.9848 -2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.9197 -3.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 -0.8637 -2.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 0.4960 -2.5897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2638 0.7484 -3.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3679 -3.1637 -3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8265 -1.9831 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9045 -3.4969 -4.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7007 -2.6716 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 -2.0174 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2303 -0.0922 -3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5353 -1.6298 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9610 0.0855 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2350 -1.1786 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9022 1.0832 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 -1.6499 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0842 -1.3089 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9174 -2.4925 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1289 -1.3223 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1914 -4.5367 5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 0.6220 4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 0.2667 3.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 -1.0926 4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 1.5970 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 0.7315 -4.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 4.1947 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 2.8680 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 4.1285 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 5.5605 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 5.1740 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 3.8605 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 5.7747 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 5.3177 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 7.7760 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 7.6502 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 7.2519 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 8.2208 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 4.2806 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 1.8616 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4380 1.5357 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9696 2.4605 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1451 3.5707 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 4.5542 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 2.4205 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4617 4.9681 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 0.5736 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 0.1902 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4805 1.7866 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3020 3.1255 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 1.6166 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4459 2.3377 3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8746 0.6416 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9042 2.5569 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6492 2.2356 3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0734 0.8707 2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7873 -1.0427 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8672 0.5395 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 -0.9862 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -0.4970 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -2.2297 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -1.0701 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 -1.6781 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1267 -3.5078 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4763 -6.8831 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 -5.2030 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0321 -5.4373 3.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 -4.3924 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 -3.9744 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 -1.2440 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -2.2584 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 -3.9820 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 -3.5577 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 -2.2357 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 -4.5765 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5210 -3.9990 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 -5.3653 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6626 -6.3342 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -5.7044 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 0.8056 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 0.0199 -4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 1.7282 -3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 0.5065 -2.5871 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
12 11 1 1 0 0 0
12 13 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
9 16 1 0 0 0 0
16 17 1 0 0 0 0
5 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
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
39 40 1 0 0 0 0
40 41 2 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
51 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 21 1 0 0 0 0
40 34 1 0 0 0 0
61 53 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 6 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 1 0 0 0
6 85 1 0 0 0 0
9 86 1 1 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
15 89 1 0 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
20 93 1 0 0 0 0
21 94 1 6 0 0 0
24 95 1 0 0 0 0
25 96 1 1 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
27 99 1 0 0 0 0
27100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 6 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 1 0 0 0
38114 1 0 0 0 0
42115 1 1 0 0 0
43116 1 6 0 0 0
44117 1 0 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 1 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
61136 1 0 0 0 0
64137 1 0 0 0 0
65138 1 1 0 0 0
66139 1 1 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
73148 1 1 0 0 0
74149 1 0 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
M END
3D MOL for NP0018193 (Jizanpeptin D)
RDKit 3D
151153 0 0 0 0 0 0 0 0999 V2000
6.4818 -2.6874 -4.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5915 -2.0451 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 -0.6515 -2.7428 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5666 -0.8619 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 0.1116 -1.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5356 -0.6358 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 -0.0036 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1536 1.2394 0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 -0.7461 2.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1442 -1.7799 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 -2.5367 3.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -3.6579 3.1812 S 0 0 1 0 0 6 0 0 0 0 0 0
7.8161 -5.0419 2.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4401 -3.4360 2.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1858 -3.6472 4.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2139 0.1066 3.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 -0.0373 4.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.3186 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -0.2802 -1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 1.0867 -3.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 1.3090 -3.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7279 2.6999 -3.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 3.2940 -4.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 3.5487 -2.9520 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 3.7418 -1.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5532 4.6634 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 4.8883 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 5.7531 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 7.1616 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 7.2983 -0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 4.4709 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 5.7171 -1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 3.8692 -1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 2.7815 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0622 2.5690 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 3.5062 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 3.0280 2.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9095 4.1417 2.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 2.2700 0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 2.8330 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 3.3460 -1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 1.0312 1.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6757 1.2871 1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4116 2.0284 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 1.5608 2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5312 1.8291 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 -0.0106 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 -0.5100 -0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 -0.5514 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9185 -0.4775 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -1.2048 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9720 -1.7993 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -2.8871 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 -2.6386 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1219 -3.6911 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 -4.9835 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 -6.0241 1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -5.8745 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 -5.2085 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0018193 (Jizanpeptin D)
Mrv1652307042107393D
151153 0 0 0 0 999 V2000
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36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
51 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 21 1 0 0 0 0
40 34 1 0 0 0 0
61 53 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 0 0 0 0
2 79 1 0 0 0 0
3 80 1 6 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 1 0 0 0
6 85 1 0 0 0 0
9 86 1 1 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
15 89 1 0 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
20 93 1 0 0 0 0
21 94 1 6 0 0 0
24 95 1 0 0 0 0
25 96 1 1 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
27 99 1 0 0 0 0
27100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 6 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 1 0 0 0
38114 1 0 0 0 0
42115 1 1 0 0 0
43116 1 6 0 0 0
44117 1 0 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 1 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
61136 1 0 0 0 0
64137 1 0 0 0 0
65138 1 1 0 0 0
66139 1 1 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
73148 1 1 0 0 0
74149 1 0 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018193
> <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])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/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)/t25-,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40-/m0/s1
> <INCHI_KEY>
PKBSRAAKQRNSBG-WXUCUDSSSA-N
> <FORMULA>
C48H77BrN8O16S
> <MOLECULAR_WEIGHT>
1134.15
> <EXACT_MASS>
1132.436163
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
113.54415134040642
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-(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-methylbutyl]carbamoyl}-2-methoxyethoxy]sulfonic acid
> <ALOGPS_LOGP>
1.44
> <JCHEM_LOGP>
0.4834738591671766
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.293597220171902
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7258375614631607
> <JCHEM_PKA_STRONGEST_BASIC>
10.165734281783145
> <JCHEM_POLAR_SURFACE_AREA>
340.73
> <JCHEM_REFRACTIVITY>
269.2117
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methoxyethoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018193 (Jizanpeptin D)
RDKit 3D
151153 0 0 0 0 0 0 0 0999 V2000
6.4818 -2.6874 -4.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5915 -2.0451 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 -0.6515 -2.7428 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5666 -0.8619 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 0.1116 -1.6886 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5356 -0.6358 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 -0.0036 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1536 1.2394 0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 -0.7461 2.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1442 -1.7799 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 -2.5367 3.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -3.6579 3.1812 S 0 0 1 0 0 6 0 0 0 0 0 0
7.8161 -5.0419 2.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4401 -3.4360 2.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1858 -3.6472 4.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2139 0.1066 3.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 -0.0373 4.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 0.3186 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -0.2802 -1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0810 1.3090 -3.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7279 2.6999 -3.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 3.2940 -4.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 3.5487 -2.9520 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 3.7418 -1.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5532 4.6634 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 4.8883 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 5.7531 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 7.1616 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 7.2983 -0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 4.4709 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0952 3.8692 -1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5842 2.7815 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.5312 1.8291 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 -0.0106 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6330 -3.2290 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3458 -2.9197 -3.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 -0.8637 -2.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 0.4960 -2.5897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2638 0.7484 -3.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3679 -3.1637 -3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9022 1.0832 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1289 -1.3223 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1914 -4.5367 5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 0.6220 4.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 0.2667 3.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 -1.0926 4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 1.5970 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 0.7315 -4.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 4.1947 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 2.8680 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 4.1285 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 5.5605 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 5.1740 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 3.8605 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 5.7747 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 5.3177 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 7.7760 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 7.6502 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 7.2519 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 8.2208 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 4.2806 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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3 5 1 0
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10 11 1 0
12 11 1 1
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12 14 2 0
12 15 1 0
9 16 1 0
16 17 1 0
5 18 1 0
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27 99 1 0
27100 1 0
28101 1 0
28102 1 0
29103 1 0
29104 1 0
30105 1 0
30106 1 0
33107 1 0
34108 1 6
35109 1 0
35110 1 0
36111 1 0
36112 1 0
37113 1 1
38114 1 0
42115 1 1
43116 1 6
44117 1 0
44118 1 0
44119 1 0
45120 1 0
45121 1 0
46122 1 0
46123 1 0
46124 1 0
50125 1 0
50126 1 0
50127 1 0
51128 1 1
52129 1 0
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54131 1 0
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58133 1 0
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58135 1 0
61136 1 0
64137 1 0
65138 1 1
66139 1 1
67140 1 0
67141 1 0
67142 1 0
68143 1 0
68144 1 0
69145 1 0
69146 1 0
69147 1 0
73148 1 1
74149 1 0
74150 1 0
74151 1 0
M END
PDB for NP0018193 (Jizanpeptin D)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 6.482 -2.687 -4.059 0.00 0.00 C+0 HETATM 2 C UNK 0 5.591 -2.045 -2.997 0.00 0.00 C+0 HETATM 3 C UNK 0 6.124 -0.652 -2.743 0.00 0.00 C+0 HETATM 4 C UNK 0 7.567 -0.862 -2.256 0.00 0.00 C+0 HETATM 5 C UNK 0 5.415 0.112 -1.689 0.00 0.00 C+0 HETATM 6 N UNK 0 5.536 -0.636 -0.418 0.00 0.00 N+0 HETATM 7 C UNK 0 5.907 -0.004 0.766 0.00 0.00 C+0 HETATM 8 O UNK 0 6.154 1.239 0.786 0.00 0.00 O+0 HETATM 9 C UNK 0 6.023 -0.746 2.035 0.00 0.00 C+0 HETATM 10 C UNK 0 7.144 -1.780 1.977 0.00 0.00 C+0 HETATM 11 O UNK 0 7.161 -2.537 3.131 0.00 0.00 O+0 HETATM 12 S UNK 0 8.379 -3.658 3.181 0.00 0.00 S+0 HETATM 13 O UNK 0 7.816 -5.042 2.997 0.00 0.00 O+0 HETATM 14 O UNK 0 9.440 -3.436 2.126 0.00 0.00 O+0 HETATM 15 O UNK 0 9.186 -3.647 4.658 0.00 0.00 O+0 HETATM 16 O UNK 0 6.214 0.107 3.124 0.00 0.00 O+0 HETATM 17 C UNK 0 5.131 -0.037 4.024 0.00 0.00 C+0 HETATM 18 C UNK 0 3.967 0.319 -1.995 0.00 0.00 C+0 HETATM 19 O UNK 0 3.180 -0.280 -1.216 0.00 0.00 O+0 HETATM 20 N UNK 0 3.457 1.087 -3.022 0.00 0.00 N+0 HETATM 21 C UNK 0 2.081 1.309 -3.407 0.00 0.00 C+0 HETATM 22 C UNK 0 1.728 2.700 -3.571 0.00 0.00 C+0 HETATM 23 O UNK 0 2.425 3.294 -4.506 0.00 0.00 O+0 HETATM 24 N UNK 0 0.809 3.549 -2.952 0.00 0.00 N+0 HETATM 25 C UNK 0 0.474 3.742 -1.570 0.00 0.00 C+0 HETATM 26 C UNK 0 1.553 4.663 -0.954 0.00 0.00 C+0 HETATM 27 C UNK 0 1.251 4.888 0.502 0.00 0.00 C+0 HETATM 28 C UNK 0 2.168 5.753 1.257 0.00 0.00 C+0 HETATM 29 C UNK 0 2.322 7.162 0.822 0.00 0.00 C+0 HETATM 30 N UNK 0 2.838 7.298 -0.544 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.844 4.471 -1.430 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.756 5.717 -1.387 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.095 3.869 -1.353 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.584 2.781 -0.584 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.062 2.569 0.785 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.675 3.506 1.759 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.120 3.028 2.034 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.910 4.142 2.236 0.00 0.00 O+0 HETATM 39 N UNK 0 -4.516 2.270 0.810 0.00 0.00 N+0 HETATM 40 C UNK 0 -4.106 2.833 -0.430 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.702 3.346 -1.387 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.218 1.031 1.048 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.676 1.287 1.341 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.412 2.028 0.275 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.045 1.561 2.747 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.531 1.829 2.920 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.082 -0.011 0.005 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.206 -0.510 -0.408 0.00 0.00 O+0 HETATM 49 N UNK 0 -3.970 -0.551 -0.616 0.00 0.00 N+0 HETATM 50 C UNK 0 -3.918 -0.478 -2.106 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.817 -1.205 -0.038 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.972 -1.799 1.312 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.948 -2.887 1.463 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.206 -2.639 1.916 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.122 -3.691 2.038 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.777 -4.984 1.708 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.697 -6.024 1.833 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.006 -5.875 2.288 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.504 -5.208 1.256 0.00 0.00 C+0 HETATM 60 Br UNK 0 -3.976 -7.005 0.793 0.00 0.00 Br+0 HETATM 61 C UNK 0 -3.575 -4.204 1.121 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.450 -2.412 -0.904 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.462 -2.938 -1.449 0.00 0.00 O+0 HETATM 64 N UNK 0 -1.173 -2.927 -1.110 0.00 0.00 N+0 HETATM 65 C UNK 0 0.116 -2.264 -1.059 0.00 0.00 C+0 HETATM 66 C UNK 0 1.105 -3.018 -0.236 0.00 0.00 C+0 HETATM 67 C UNK 0 0.633 -3.229 1.197 0.00 0.00 C+0 HETATM 68 C UNK 0 1.760 -4.212 -0.761 0.00 0.00 C+0 HETATM 69 C UNK 0 0.986 -5.403 -1.155 0.00 0.00 C+0 HETATM 70 C UNK 0 0.632 -1.985 -2.428 0.00 0.00 C+0 HETATM 71 O UNK 0 0.346 -2.920 -3.262 0.00 0.00 O+0 HETATM 72 O UNK 0 1.315 -0.864 -2.702 0.00 0.00 O+0 HETATM 73 C UNK 0 1.084 0.496 -2.590 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.264 0.748 -3.276 0.00 0.00 C+0 HETATM 75 H UNK 0 7.368 -3.164 -3.590 0.00 0.00 H+0 HETATM 76 H UNK 0 6.827 -1.983 -4.824 0.00 0.00 H+0 HETATM 77 H UNK 0 5.904 -3.497 -4.585 0.00 0.00 H+0 HETATM 78 H UNK 0 5.701 -2.672 -2.106 0.00 0.00 H+0 HETATM 79 H UNK 0 4.540 -2.017 -3.342 0.00 0.00 H+0 HETATM 80 H UNK 0 6.230 -0.092 -3.703 0.00 0.00 H+0 HETATM 81 H UNK 0 7.535 -1.630 -1.445 0.00 0.00 H+0 HETATM 82 H UNK 0 7.961 0.086 -1.832 0.00 0.00 H+0 HETATM 83 H UNK 0 8.235 -1.179 -3.079 0.00 0.00 H+0 HETATM 84 H UNK 0 5.902 1.083 -1.517 0.00 0.00 H+0 HETATM 85 H UNK 0 5.311 -1.650 -0.500 0.00 0.00 H+0 HETATM 86 H UNK 0 5.084 -1.309 2.190 0.00 0.00 H+0 HETATM 87 H UNK 0 6.917 -2.493 1.145 0.00 0.00 H+0 HETATM 88 H UNK 0 8.129 -1.322 1.773 0.00 0.00 H+0 HETATM 89 H UNK 0 9.191 -4.537 5.092 0.00 0.00 H+0 HETATM 90 H UNK 0 5.252 0.622 4.899 0.00 0.00 H+0 HETATM 91 H UNK 0 4.222 0.267 3.438 0.00 0.00 H+0 HETATM 92 H UNK 0 4.977 -1.093 4.287 0.00 0.00 H+0 HETATM 93 H UNK 0 4.165 1.597 -3.641 0.00 0.00 H+0 HETATM 94 H UNK 0 2.006 0.732 -4.407 0.00 0.00 H+0 HETATM 95 H UNK 0 0.225 4.195 -3.596 0.00 0.00 H+0 HETATM 96 H UNK 0 0.503 2.868 -0.929 0.00 0.00 H+0 HETATM 97 H UNK 0 2.514 4.128 -1.088 0.00 0.00 H+0 HETATM 98 H UNK 0 1.582 5.561 -1.572 0.00 0.00 H+0 HETATM 99 H UNK 0 0.187 5.174 0.651 0.00 0.00 H+0 HETATM 100 H UNK 0 1.303 3.861 0.978 0.00 0.00 H+0 HETATM 101 H UNK 0 1.839 5.775 2.325 0.00 0.00 H+0 HETATM 102 H UNK 0 3.214 5.318 1.311 0.00 0.00 H+0 HETATM 103 H UNK 0 1.399 7.776 0.951 0.00 0.00 H+0 HETATM 104 H UNK 0 3.078 7.650 1.476 0.00 0.00 H+0 HETATM 105 H UNK 0 3.889 7.252 -0.490 0.00 0.00 H+0 HETATM 106 H UNK 0 2.543 8.221 -0.953 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.862 4.281 -2.001 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.369 1.862 -1.168 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.438 1.536 1.088 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.970 2.461 0.885 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.145 3.571 2.733 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.731 4.554 1.396 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.081 2.421 2.922 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.462 4.968 1.971 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.861 0.574 2.036 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.114 0.190 1.193 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.480 1.787 0.375 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.302 3.126 0.348 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.104 1.617 -0.705 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.446 2.338 3.218 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.875 0.642 3.409 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.904 2.557 2.200 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.649 2.236 3.965 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.073 0.871 2.921 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.787 -1.043 -2.503 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.867 0.540 -2.490 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.020 -0.986 -2.505 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.981 -0.497 -0.028 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.984 -2.230 1.594 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.191 -1.070 2.116 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.584 -1.678 2.215 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.127 -3.508 2.395 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.476 -6.883 2.322 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.592 -5.203 1.626 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.032 -5.437 3.314 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.577 -4.392 0.766 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.075 -3.974 -1.345 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.091 -1.244 -0.624 0.00 0.00 H+0 HETATM 139 H UNK 0 1.958 -2.258 -0.072 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.138 -3.982 1.285 0.00 0.00 H+0 HETATM 141 H UNK 0 1.516 -3.558 1.773 0.00 0.00 H+0 HETATM 142 H UNK 0 0.359 -2.236 1.654 0.00 0.00 H+0 HETATM 143 H UNK 0 2.450 -4.577 0.085 0.00 0.00 H+0 HETATM 144 H UNK 0 2.521 -3.999 -1.564 0.00 0.00 H+0 HETATM 145 H UNK 0 0.571 -5.365 -2.171 0.00 0.00 H+0 HETATM 146 H UNK 0 1.663 -6.334 -1.195 0.00 0.00 H+0 HETATM 147 H UNK 0 0.192 -5.704 -0.455 0.00 0.00 H+0 HETATM 148 H UNK 0 1.144 0.806 -1.564 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.385 0.020 -4.124 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.365 1.728 -3.719 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.087 0.506 -2.587 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 79 CONECT 3 2 4 5 80 CONECT 4 3 81 82 83 CONECT 5 3 6 18 84 CONECT 6 5 7 85 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 16 86 CONECT 10 9 11 87 88 CONECT 11 10 12 CONECT 12 11 13 14 15 CONECT 13 12 CONECT 14 12 CONECT 15 12 89 CONECT 16 9 17 CONECT 17 16 90 91 92 CONECT 18 5 19 20 CONECT 19 18 CONECT 20 18 21 93 CONECT 21 20 22 73 94 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 95 CONECT 25 24 26 31 96 CONECT 26 25 27 97 98 CONECT 27 26 28 99 100 CONECT 28 27 29 101 102 CONECT 29 28 30 103 104 CONECT 30 29 105 106 CONECT 31 25 32 33 CONECT 32 31 CONECT 33 31 34 107 CONECT 34 33 35 40 108 CONECT 35 34 36 109 110 CONECT 36 35 37 111 112 CONECT 37 36 38 39 113 CONECT 38 37 114 CONECT 39 37 40 42 CONECT 40 39 41 34 CONECT 41 40 CONECT 42 39 43 47 115 CONECT 43 42 44 45 116 CONECT 44 43 117 118 119 CONECT 45 43 46 120 121 CONECT 46 45 122 123 124 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 125 126 127 CONECT 51 49 52 62 128 CONECT 52 51 53 129 130 CONECT 53 52 54 61 CONECT 54 53 55 131 CONECT 55 54 56 132 CONECT 56 55 57 59 CONECT 57 56 58 CONECT 58 57 133 134 135 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 53 136 CONECT 62 51 63 64 CONECT 63 62 CONECT 64 62 65 137 CONECT 65 64 66 70 138 CONECT 66 65 67 68 139 CONECT 67 66 140 141 142 CONECT 68 66 69 143 144 CONECT 69 68 145 146 147 CONECT 70 65 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 74 21 148 CONECT 74 73 149 150 151 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 6 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 15 CONECT 90 17 CONECT 91 17 CONECT 92 17 CONECT 93 20 CONECT 94 21 CONECT 95 24 CONECT 96 25 CONECT 97 26 CONECT 98 26 CONECT 99 27 CONECT 100 27 CONECT 101 28 CONECT 102 28 CONECT 103 29 CONECT 104 29 CONECT 105 30 CONECT 106 30 CONECT 107 33 CONECT 108 34 CONECT 109 35 CONECT 110 35 CONECT 111 36 CONECT 112 36 CONECT 113 37 CONECT 114 38 CONECT 115 42 CONECT 116 43 CONECT 117 44 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 46 CONECT 124 46 CONECT 125 50 CONECT 126 50 CONECT 127 50 CONECT 128 51 CONECT 129 52 CONECT 130 52 CONECT 131 54 CONECT 132 55 CONECT 133 58 CONECT 134 58 CONECT 135 58 CONECT 136 61 CONECT 137 64 CONECT 138 65 CONECT 139 66 CONECT 140 67 CONECT 141 67 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 69 CONECT 146 69 CONECT 147 69 CONECT 148 73 CONECT 149 74 CONECT 150 74 CONECT 151 74 MASTER 0 0 0 0 0 0 0 0 151 0 306 0 END SMILES for NP0018193 (Jizanpeptin D)[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])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 NP0018193 (Jizanpeptin D)InChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)/t25-,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40-/m0/s1 3D Structure for NP0018193 (Jizanpeptin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H77BrN8O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1134.1500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1132.43616 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-(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-methylbutyl]carbamoyl}-2-methoxyethoxy]sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(1S,2S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methoxyethoxysulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](COS(O)(=O)=O)OC)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=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)NC1=O)C2=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)/t25-,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PKBSRAAKQRNSBG-WXUCUDSSSA-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 | NPA022691 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 65791031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139590028 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
