Showing NP-Card for Kawaguchipeptin B (NP0023492)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:34:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023492 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kawaguchipeptin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kawaguchipeptin B belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Kawaguchipeptin B is found in Microcystis and Microcystis aeruginosa NIES-88. It was first documented in 1997 (PMID: 9249979). Based on a literature review very few articles have been published on kawaguchipeptin B. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023492 (Kawaguchipeptin B)
Mrv1652307042108183D
168173 0 0 0 0 999 V2000
9.1937 2.9018 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 3.0282 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7786 2.6635 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 1.9148 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4990 1.9012 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8456 0.8123 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -0.5095 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -0.9049 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -1.5454 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6787 -1.7085 -1.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7147 -2.7289 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9651 -2.3774 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7157 -3.4616 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -4.5439 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3073 -5.8920 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -6.7701 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1311 -6.2925 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -4.9503 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 -4.0791 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.8210 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -3.3837 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 -3.7852 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -3.6530 -0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1108 -3.5475 -1.7937 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1191 -4.9064 -2.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1651 -5.7959 -1.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3553 -5.0089 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 -5.4743 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -6.7107 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -4.6743 1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3887 -4.5844 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5614 -5.9023 3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -3.9064 3.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -5.4104 0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -4.8981 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -5.2374 1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 -4.0132 -0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6517 -4.1775 -1.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5256 -5.5354 -1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -2.6380 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 -1.7251 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -0.6466 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2411 -1.7786 -0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8285 -3.1653 -0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3262 -2.9825 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2337 -2.9639 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4643 -2.7748 -1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4017 -2.6688 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3170 -2.4758 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9732 -2.4058 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6464 -2.5341 2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7111 -2.7295 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0696 -2.7967 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8620 -0.9188 -1.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 0.2713 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7842 0.3181 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 1.5118 -0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9603 1.3465 0.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2131 0.9815 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2249 0.7973 2.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3265 0.8027 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9927 2.6415 -0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8577 3.9573 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8624 4.5306 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 4.8212 -0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1294 6.2308 -0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8522 6.3085 -2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 6.8494 -3.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0250 5.8785 -2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 4.3629 -1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 4.6253 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 4.3661 -2.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 5.1834 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7248 6.2887 -0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4604 7.4026 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 8.3117 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 7.4716 -2.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 4.0676 0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 3.9359 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 3.7368 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 3.9927 0.2585 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3011 5.1286 0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 5.1006 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 5.8211 2.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 4.3010 1.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7618 5.1719 2.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8065 6.4118 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 6.6297 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6391 7.3377 1.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 3.8950 0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 3.2190 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 3.7093 -1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2868 2.9473 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7631 3.7374 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5769 1.9775 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3444 4.0275 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4809 3.3714 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 2.6189 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 1.6360 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 0.9754 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 1.8719 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 1.9347 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 1.0903 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2963 -1.1042 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 -1.9938 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1457 -0.7149 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2785 -1.3760 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6982 -3.4555 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2874 -6.2077 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6091 -7.8359 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 -6.9976 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 -4.5490 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0137 -3.4692 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -3.0066 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -2.9439 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -2.9897 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -5.1448 -3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -5.1455 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 -5.8201 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 -6.7779 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -3.6817 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -3.9269 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 -6.5784 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -5.7717 4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -6.3690 3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -3.0852 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -6.4695 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 -4.3616 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -3.7045 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 -3.8003 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -5.8498 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -2.3058 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 -1.4931 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -3.7711 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6633 -3.5806 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -3.0802 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3797 -2.7113 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3785 -2.3720 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7215 -2.2543 3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2916 -2.4910 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6669 -2.8352 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7588 -1.2664 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0980 1.8491 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 0.7557 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 2.3895 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7886 1.5137 3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7344 0.0421 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7966 2.3949 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 4.8407 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3256 6.9627 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 6.5170 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 6.2595 -3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 7.8464 -3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 3.8062 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 5.6151 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 5.9654 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 6.7371 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 7.4945 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 3.2253 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 3.0312 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 4.1122 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 6.0801 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 3.3573 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 5.4987 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7346 4.6817 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 7.2077 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 6.2319 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 4.1422 -0.5768 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
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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 1 0 0 0 0
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15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
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21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
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31 32 1 0 0 0 0
31 33 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
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38 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 2 0 0 0 0
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67 69 2 0 0 0 0
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90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 5 1 0 0 0 0
19 11 1 0 0 0 0
27 23 1 0 0 0 0
53 45 1 0 0 0 0
19 14 1 0 0 0 0
53 48 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 1 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
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4100 1 0 0 0 0
4101 1 0 0 0 0
5102 1 1 0 0 0
6103 1 0 0 0 0
9104 1 1 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
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13108 1 0 0 0 0
15109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
20113 1 0 0 0 0
23114 1 1 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 6 0 0 0
32123 1 0 0 0 0
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33126 1 0 0 0 0
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37128 1 6 0 0 0
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40132 1 0 0 0 0
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57143 1 6 0 0 0
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60147 1 0 0 0 0
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65149 1 1 0 0 0
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70154 1 0 0 0 0
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74156 1 0 0 0 0
74157 1 0 0 0 0
77158 1 0 0 0 0
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81160 1 0 0 0 0
81161 1 0 0 0 0
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85163 1 1 0 0 0
86164 1 0 0 0 0
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88166 1 0 0 0 0
88167 1 0 0 0 0
90168 1 0 0 0 0
M END
3D MOL for NP0023492 (Kawaguchipeptin B)
RDKit 3D
168173 0 0 0 0 0 0 0 0999 V2000
9.1937 2.9018 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 3.0282 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7786 2.6635 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 1.9148 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 1.9012 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8456 0.8123 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -0.5095 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -0.9049 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -1.5454 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6787 -1.7085 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7147 -2.7289 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9651 -2.3774 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7157 -3.4616 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -4.5439 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3073 -5.8920 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -6.7701 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1311 -6.2925 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -4.9503 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 -4.0791 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.8210 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -3.3837 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 -3.7852 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -3.6530 -0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1108 -3.5475 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -4.9064 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -5.7959 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -5.0089 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 -5.4743 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -6.7107 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -4.6743 1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3887 -4.5844 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5614 -5.9023 3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -3.9064 3.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -5.4104 0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -4.8981 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -5.2374 1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 -4.0132 -0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6517 -4.1775 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 -5.5354 -1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6357 4.3010 1.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8065 6.4118 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 6.6297 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.7985 2.6189 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 1.6360 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 0.9754 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 1.8719 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 1.9347 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 1.0903 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0152 -2.9439 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9162 -5.1448 -3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1964 -5.8201 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 -6.7779 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0850 3.0312 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9904 6.0801 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 3.3573 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 5.4987 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7346 4.6817 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1227 6.2319 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 4.1422 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
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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 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
30 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
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40 41 1 0
41 42 2 0
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43 44 1 0
44 45 1 0
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49 50 1 0
50 51 2 0
51 52 1 0
52 53 2 0
43 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 2 0
57 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
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67 68 1 0
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65 70 1 0
70 71 1 0
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71 73 1 0
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90 91 1 0
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91 5 1 0
19 11 1 0
27 23 1 0
53 45 1 0
19 14 1 0
53 48 1 0
1 93 1 0
1 94 1 0
1 95 1 0
2 96 1 1
3 97 1 0
3 98 1 0
3 99 1 0
4100 1 0
4101 1 0
5102 1 1
6103 1 0
9104 1 1
10105 1 0
10106 1 0
12107 1 0
13108 1 0
15109 1 0
16110 1 0
17111 1 0
18112 1 0
20113 1 0
23114 1 1
24115 1 0
24116 1 0
25117 1 0
25118 1 0
26119 1 0
26120 1 0
30121 1 6
31122 1 6
32123 1 0
32124 1 0
32125 1 0
33126 1 0
34127 1 0
37128 1 6
38129 1 0
38130 1 0
39131 1 0
40132 1 0
43133 1 1
44134 1 0
44135 1 0
46136 1 0
47137 1 0
49138 1 0
50139 1 0
51140 1 0
52141 1 0
54142 1 0
57143 1 6
58144 1 0
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60146 1 0
60147 1 0
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68152 1 0
68153 1 0
70154 1 0
73155 1 1
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74157 1 0
77158 1 0
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81160 1 0
81161 1 0
82162 1 0
85163 1 1
86164 1 0
86165 1 0
88166 1 0
88167 1 0
90168 1 0
M END
3D SDF for NP0023492 (Kawaguchipeptin B)
Mrv1652307042108183D
168173 0 0 0 0 999 V2000
9.1937 2.9018 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 3.0282 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7786 2.6635 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 1.9148 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4990 1.9012 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8456 0.8123 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -0.5095 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -0.9049 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -1.5454 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6787 -1.7085 -1.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7147 -2.7289 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9651 -2.3774 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7157 -3.4616 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -4.5439 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3073 -5.8920 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -6.7701 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1311 -6.2925 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -4.9503 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 -4.0791 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.8210 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -3.3837 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 -3.7852 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -3.6530 -0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1108 -3.5475 -1.7937 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1191 -4.9064 -2.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1651 -5.7959 -1.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3553 -5.0089 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 -5.4743 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -6.7107 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -4.6743 1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3887 -4.5844 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5614 -5.9023 3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -3.9064 3.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -5.4104 0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3094 -0.6466 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2337 -2.9639 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4643 -2.7748 -1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9732 -2.4058 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8620 -0.9188 -1.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 0.2713 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1052 1.5118 -0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9603 1.3465 0.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2131 0.9815 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2249 0.7973 2.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3265 0.8027 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9927 2.6415 -0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8577 3.9573 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8624 4.5306 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 4.8212 -0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1294 6.2308 -0.8628 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8522 6.3085 -2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 6.8494 -3.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6733 4.3629 -1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 4.6253 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 4.3661 -2.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5583 3.9927 0.2585 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3011 5.1286 0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 5.1006 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 5.8211 2.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 4.3010 1.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7618 5.1719 2.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8065 6.4118 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 6.6297 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6391 7.3377 1.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 3.8950 0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 3.2190 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 3.7093 -1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2868 2.9473 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7631 3.7374 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5769 1.9775 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3444 4.0275 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4809 3.3714 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 2.6189 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 1.6360 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 0.9754 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 1.8719 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 1.9347 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 1.0903 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2963 -1.1042 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 -1.9938 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1457 -0.7149 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2785 -1.3760 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6982 -3.4555 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2874 -6.2077 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6091 -7.8359 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 -6.9976 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 -4.5490 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0137 -3.4692 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -3.0066 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9162 -5.1448 -3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1964 -5.8201 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 -6.7779 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -3.6817 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -3.9269 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 -6.5784 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -5.7717 4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 -6.3690 3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -3.0852 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -6.4695 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 -4.3616 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -3.7045 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 -3.8003 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -5.8498 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -2.3058 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 -1.4931 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -3.7711 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6633 -3.5806 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 -3.0802 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3797 -2.7113 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3785 -2.3720 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7215 -2.2543 3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2916 -2.4910 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6669 -2.8352 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7588 -1.2664 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0980 1.8491 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 0.7557 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 2.3895 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7886 1.5137 3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7344 0.0421 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7966 2.3949 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 4.8407 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3256 6.9627 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 6.5170 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 6.2595 -3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 7.8464 -3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 3.8062 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 5.6151 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 5.9654 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 6.7371 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 7.4945 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 3.2253 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 3.0312 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 4.1122 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 6.0801 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 3.3573 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 5.4987 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7346 4.6817 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 7.2077 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 6.2319 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 4.1422 -0.5768 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 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 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
9 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 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 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
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30 34 1 0 0 0 0
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35 36 2 0 0 0 0
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37 38 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
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48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
43 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
59 60 1 0 0 0 0
59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
73 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 5 1 0 0 0 0
19 11 1 0 0 0 0
27 23 1 0 0 0 0
53 45 1 0 0 0 0
19 14 1 0 0 0 0
53 48 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 1 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
5102 1 1 0 0 0
6103 1 0 0 0 0
9104 1 1 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
15109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
20113 1 0 0 0 0
23114 1 1 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
30121 1 6 0 0 0
31122 1 6 0 0 0
32123 1 0 0 0 0
32124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 0 0 0 0
37128 1 6 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 1 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 0 0 0 0
51140 1 0 0 0 0
52141 1 0 0 0 0
54142 1 0 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
62148 1 0 0 0 0
65149 1 1 0 0 0
66150 1 0 0 0 0
66151 1 0 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
70154 1 0 0 0 0
73155 1 1 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
77158 1 0 0 0 0
78159 1 0 0 0 0
81160 1 0 0 0 0
81161 1 0 0 0 0
82162 1 0 0 0 0
85163 1 1 0 0 0
86164 1 0 0 0 0
86165 1 0 0 0 0
88166 1 0 0 0 0
88167 1 0 0 0 0
90168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023492
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=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])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H76N16O18/c1-26(2)15-34-50(84)68-37(18-43(59)77)49(83)64-24-46(80)65-40(21-47(81)82)55(89)70-39(20-45(61)79)54(88)69-38(19-44(60)78)53(87)67-35(16-28-22-62-32-11-6-4-9-30(28)32)52(86)72-41(25-75)56(90)73-48(27(3)76)58(92)74-14-8-13-42(74)57(91)71-36(51(85)66-34)17-29-23-63-33-12-7-5-10-31(29)33/h4-7,9-12,22-23,26-27,34-42,48,62-63,75-76H,8,13-21,24-25H2,1-3H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,64,83)(H,65,80)(H,66,85)(H,67,87)(H,68,84)(H,69,88)(H,70,89)(H,71,91)(H,72,86)(H,73,90)(H,81,82)/t27-,34-,35-,36-,37-,38-,39-,40-,41-,42+,48-/m0/s1
> <INCHI_KEY>
AFDPMSAJJZIIQX-GARKVBDDSA-N
> <FORMULA>
C58H76N16O18
> <MOLECULAR_WEIGHT>
1285.34
> <EXACT_MASS>
1284.552349671
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
129.22867127515428
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,24S,27S,30S,35aR)-9,18,21-tris(carbamoylmethyl)-30-[(1S)-1-hydroxyethyl]-27-(hydroxymethyl)-3,24-bis[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetratriacontahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-15-yl]acetic acid
> <ALOGPS_LOGP>
-0.57
> <JCHEM_LOGP>
-8.098841147333333
> <ALOGPS_LOGS>
-3.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.180957268865662
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.840419418923103
> <JCHEM_POLAR_SURFACE_AREA>
549.9199999999998
> <JCHEM_REFRACTIVITY>
315.66560000000027
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,15S,18S,21S,24S,27S,30S,35aR)-9,18,21-tris(carbamoylmethyl)-30-[(1S)-1-hydroxyethyl]-27-(hydroxymethyl)-3,24-bis(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetracosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-15-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023492 (Kawaguchipeptin B)
RDKit 3D
168173 0 0 0 0 0 0 0 0999 V2000
9.1937 2.9018 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 3.0282 0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7786 2.6635 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 1.9148 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 1.9012 0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8456 0.8123 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -0.5095 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -0.9049 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -1.5454 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6787 -1.7085 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7147 -2.7289 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9651 -2.3774 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7157 -3.4616 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -4.5439 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3073 -5.8920 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 -6.7701 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1311 -6.2925 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -4.9503 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 -4.0791 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.8210 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -3.3837 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 -3.7852 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -3.6530 -0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1108 -3.5475 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -4.9064 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -5.7959 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -5.0089 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 -5.4743 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -6.7107 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 -4.6743 1.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3887 -4.5844 2.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5614 -5.9023 3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -3.9064 3.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -5.4104 0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -4.8981 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -5.2374 1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 -4.0132 -0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6517 -4.1775 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 -5.5354 -1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -2.6380 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 -1.7251 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -0.6466 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2411 -1.7786 -0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8285 -3.1653 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3262 -2.9825 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2337 -2.9639 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4643 -2.7748 -1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4017 -2.6688 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3170 -2.4758 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9732 -2.4058 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6464 -2.5341 2.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7111 -2.7295 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0696 -2.7967 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8620 -0.9188 -1.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 0.2713 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7842 0.3181 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 1.5118 -0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9603 1.3465 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2131 0.9815 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2249 0.7973 2.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3265 0.8027 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9927 2.6415 -0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8577 3.9573 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8624 4.5306 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 4.8212 -0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1294 6.2308 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 6.3085 -2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 6.8494 -3.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0250 5.8785 -2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 4.3629 -1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 4.6253 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 4.3661 -2.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 5.1834 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7248 6.2887 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 7.4026 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 8.3117 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 7.4716 -2.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 4.0676 0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 3.9359 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 3.7368 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 3.9927 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 5.1286 0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 5.1006 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 5.8211 2.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 4.3010 1.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7618 5.1719 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 6.4118 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 6.6297 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6391 7.3377 1.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 3.8950 0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 3.2190 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 3.7093 -1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2868 2.9473 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7631 3.7374 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5769 1.9775 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3444 4.0275 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4809 3.3714 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 2.6189 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 1.6360 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3747 0.9754 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 1.8719 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 1.9347 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 1.0903 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2963 -1.1042 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 -1.9938 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1457 -0.7149 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2785 -1.3760 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6982 -3.4555 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2874 -6.2077 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6091 -7.8359 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 -6.9976 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 -4.5490 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0137 -3.4692 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -3.0066 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -2.9439 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -2.9897 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -5.1448 -3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -5.1455 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 -5.8201 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023492 (Kawaguchipeptin 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 9.194 2.902 0.023 0.00 0.00 C+0 HETATM 2 C UNK 0 7.725 3.028 0.467 0.00 0.00 C+0 HETATM 3 C UNK 0 7.779 2.664 1.959 0.00 0.00 C+0 HETATM 4 C UNK 0 6.975 1.915 -0.216 0.00 0.00 C+0 HETATM 5 C UNK 0 5.499 1.901 0.088 0.00 0.00 C+0 HETATM 6 N UNK 0 4.846 0.812 -0.591 0.00 0.00 N+0 HETATM 7 C UNK 0 4.655 -0.509 -0.217 0.00 0.00 C+0 HETATM 8 O UNK 0 3.439 -0.905 -0.039 0.00 0.00 O+0 HETATM 9 C UNK 0 5.674 -1.545 0.010 0.00 0.00 C+0 HETATM 10 C UNK 0 6.679 -1.708 -1.079 0.00 0.00 C+0 HETATM 11 C UNK 0 7.715 -2.729 -0.858 0.00 0.00 C+0 HETATM 12 C UNK 0 8.965 -2.377 -0.325 0.00 0.00 C+0 HETATM 13 N UNK 0 9.716 -3.462 -0.184 0.00 0.00 N+0 HETATM 14 C UNK 0 9.037 -4.544 -0.596 0.00 0.00 C+0 HETATM 15 C UNK 0 9.307 -5.892 -0.690 0.00 0.00 C+0 HETATM 16 C UNK 0 8.369 -6.770 -1.188 0.00 0.00 C+0 HETATM 17 C UNK 0 7.131 -6.293 -1.603 0.00 0.00 C+0 HETATM 18 C UNK 0 6.835 -4.950 -1.520 0.00 0.00 C+0 HETATM 19 C UNK 0 7.786 -4.079 -1.017 0.00 0.00 C+0 HETATM 20 N UNK 0 5.180 -2.821 0.427 0.00 0.00 N+0 HETATM 21 C UNK 0 3.938 -3.384 0.572 0.00 0.00 C+0 HETATM 22 O UNK 0 3.644 -3.785 1.775 0.00 0.00 O+0 HETATM 23 C UNK 0 2.812 -3.653 -0.354 0.00 0.00 C+0 HETATM 24 C UNK 0 3.111 -3.547 -1.794 0.00 0.00 C+0 HETATM 25 C UNK 0 3.119 -4.906 -2.371 0.00 0.00 C+0 HETATM 26 C UNK 0 3.165 -5.796 -1.113 0.00 0.00 C+0 HETATM 27 N UNK 0 2.355 -5.009 -0.172 0.00 0.00 N+0 HETATM 28 C UNK 0 1.356 -5.474 0.703 0.00 0.00 C+0 HETATM 29 O UNK 0 1.411 -6.711 1.084 0.00 0.00 O+0 HETATM 30 C UNK 0 0.228 -4.674 1.238 0.00 0.00 C+0 HETATM 31 C UNK 0 0.389 -4.584 2.759 0.00 0.00 C+0 HETATM 32 C UNK 0 0.561 -5.902 3.425 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.731 -3.906 3.305 0.00 0.00 O+0 HETATM 34 N UNK 0 -1.019 -5.410 0.979 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.249 -4.898 0.633 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.236 -5.237 1.409 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.619 -4.013 -0.497 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.652 -4.178 -1.635 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.526 -5.535 -1.935 0.00 0.00 O+0 HETATM 40 N UNK 0 -2.816 -2.638 -0.099 0.00 0.00 N+0 HETATM 41 C UNK 0 -3.770 -1.725 -0.529 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.309 -0.647 -1.069 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.241 -1.779 -0.471 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.829 -3.165 -0.644 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.326 -2.982 -0.551 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.234 -2.964 -1.596 0.00 0.00 C+0 HETATM 47 N UNK 0 -9.464 -2.775 -1.098 0.00 0.00 N+0 HETATM 48 C UNK 0 -9.402 -2.669 0.233 0.00 0.00 C+0 HETATM 49 C UNK 0 -10.317 -2.476 1.253 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.973 -2.406 2.586 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.646 -2.534 2.936 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.711 -2.729 1.916 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.070 -2.797 0.589 0.00 0.00 C+0 HETATM 54 N UNK 0 -5.862 -0.919 -1.459 0.00 0.00 N+0 HETATM 55 C UNK 0 -6.569 0.271 -1.256 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.784 0.318 -1.691 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.105 1.512 -0.598 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.960 1.347 0.890 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.213 0.982 1.557 0.00 0.00 C+0 HETATM 60 N UNK 0 -7.225 0.797 2.990 0.00 0.00 N+0 HETATM 61 O UNK 0 -8.326 0.803 1.001 0.00 0.00 O+0 HETATM 62 N UNK 0 -6.993 2.642 -0.921 0.00 0.00 N+0 HETATM 63 C UNK 0 -6.858 3.957 -0.487 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.862 4.531 0.031 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.652 4.821 -0.549 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.129 6.231 -0.863 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.852 6.309 -2.153 0.00 0.00 C+0 HETATM 68 N UNK 0 -6.284 6.849 -3.337 0.00 0.00 N+0 HETATM 69 O UNK 0 -8.025 5.878 -2.211 0.00 0.00 O+0 HETATM 70 N UNK 0 -4.673 4.363 -1.492 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.301 4.625 -1.335 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.531 4.366 -2.314 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.642 5.183 -0.124 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.725 6.289 -0.520 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.460 7.403 -1.209 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.977 8.312 -0.522 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.596 7.472 -2.582 0.00 0.00 O+0 HETATM 78 N UNK 0 -2.014 4.068 0.541 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.719 3.936 1.016 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.569 3.737 2.275 0.00 0.00 O+0 HETATM 81 C UNK 0 0.558 3.993 0.259 0.00 0.00 C+0 HETATM 82 N UNK 0 1.301 5.129 0.756 0.00 0.00 N+0 HETATM 83 C UNK 0 2.390 5.101 1.649 0.00 0.00 C+0 HETATM 84 O UNK 0 2.340 5.821 2.713 0.00 0.00 O+0 HETATM 85 C UNK 0 3.636 4.301 1.490 0.00 0.00 C+0 HETATM 86 C UNK 0 4.762 5.172 2.011 0.00 0.00 C+0 HETATM 87 C UNK 0 4.806 6.412 1.200 0.00 0.00 C+0 HETATM 88 N UNK 0 3.934 6.630 0.106 0.00 0.00 N+0 HETATM 89 O UNK 0 5.639 7.338 1.457 0.00 0.00 O+0 HETATM 90 N UNK 0 3.853 3.895 0.122 0.00 0.00 N+0 HETATM 91 C UNK 0 4.943 3.219 -0.405 0.00 0.00 C+0 HETATM 92 O UNK 0 5.570 3.709 -1.406 0.00 0.00 O+0 HETATM 93 H UNK 0 9.287 2.947 -1.061 0.00 0.00 H+0 HETATM 94 H UNK 0 9.763 3.737 0.527 0.00 0.00 H+0 HETATM 95 H UNK 0 9.577 1.978 0.497 0.00 0.00 H+0 HETATM 96 H UNK 0 7.344 4.027 0.294 0.00 0.00 H+0 HETATM 97 H UNK 0 8.481 3.371 2.465 0.00 0.00 H+0 HETATM 98 H UNK 0 6.798 2.619 2.422 0.00 0.00 H+0 HETATM 99 H UNK 0 8.233 1.636 1.975 0.00 0.00 H+0 HETATM 100 H UNK 0 7.375 0.975 0.282 0.00 0.00 H+0 HETATM 101 H UNK 0 7.214 1.872 -1.287 0.00 0.00 H+0 HETATM 102 H UNK 0 5.386 1.935 1.168 0.00 0.00 H+0 HETATM 103 H UNK 0 4.426 1.090 -1.542 0.00 0.00 H+0 HETATM 104 H UNK 0 6.296 -1.104 0.885 0.00 0.00 H+0 HETATM 105 H UNK 0 6.181 -1.994 -2.052 0.00 0.00 H+0 HETATM 106 H UNK 0 7.146 -0.715 -1.334 0.00 0.00 H+0 HETATM 107 H UNK 0 9.278 -1.376 -0.068 0.00 0.00 H+0 HETATM 108 H UNK 0 10.698 -3.455 0.198 0.00 0.00 H+0 HETATM 109 H UNK 0 10.287 -6.208 -0.352 0.00 0.00 H+0 HETATM 110 H UNK 0 8.609 -7.836 -1.250 0.00 0.00 H+0 HETATM 111 H UNK 0 6.409 -6.998 -1.990 0.00 0.00 H+0 HETATM 112 H UNK 0 5.881 -4.549 -1.840 0.00 0.00 H+0 HETATM 113 H UNK 0 6.014 -3.469 0.709 0.00 0.00 H+0 HETATM 114 H UNK 0 1.914 -3.007 -0.061 0.00 0.00 H+0 HETATM 115 H UNK 0 4.015 -2.944 -2.032 0.00 0.00 H+0 HETATM 116 H UNK 0 2.265 -2.990 -2.266 0.00 0.00 H+0 HETATM 117 H UNK 0 3.916 -5.145 -3.080 0.00 0.00 H+0 HETATM 118 H UNK 0 2.161 -5.146 -2.921 0.00 0.00 H+0 HETATM 119 H UNK 0 4.196 -5.820 -0.724 0.00 0.00 H+0 HETATM 120 H UNK 0 2.746 -6.778 -1.317 0.00 0.00 H+0 HETATM 121 H UNK 0 0.234 -3.682 0.785 0.00 0.00 H+0 HETATM 122 H UNK 0 1.243 -3.927 3.014 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.272 -6.578 3.102 0.00 0.00 H+0 HETATM 124 H UNK 0 0.366 -5.772 4.534 0.00 0.00 H+0 HETATM 125 H UNK 0 1.548 -6.369 3.335 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.872 -3.085 2.749 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.914 -6.470 1.090 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.600 -4.362 -0.907 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.026 -3.704 -2.573 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.650 -3.800 -1.375 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.263 -5.850 -2.535 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.098 -2.306 0.634 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.519 -1.493 0.582 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.569 -3.771 0.219 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.663 -3.581 -1.635 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.008 -3.080 -2.637 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.380 -2.711 -1.633 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.379 -2.372 0.983 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.722 -2.254 3.357 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.292 -2.491 3.963 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.667 -2.835 2.174 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.759 -1.266 -2.462 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.098 1.849 -0.967 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.079 0.756 1.146 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.713 2.389 1.268 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.789 1.514 3.507 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.734 0.042 3.476 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.797 2.395 -1.541 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.251 4.841 0.491 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.326 6.963 -0.894 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.785 6.517 -0.002 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.708 6.260 -3.973 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.420 7.846 -3.613 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.984 3.806 -2.345 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.392 5.615 0.582 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.959 5.965 -1.248 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.291 6.737 0.400 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.547 7.495 -2.937 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.674 3.225 0.682 0.00 0.00 H+0 HETATM 160 H UNK 0 1.085 3.031 0.490 0.00 0.00 H+0 HETATM 161 H UNK 0 0.449 4.112 -0.820 0.00 0.00 H+0 HETATM 162 H UNK 0 0.990 6.080 0.420 0.00 0.00 H+0 HETATM 163 H UNK 0 3.560 3.357 2.118 0.00 0.00 H+0 HETATM 164 H UNK 0 4.542 5.499 3.057 0.00 0.00 H+0 HETATM 165 H UNK 0 5.735 4.682 1.923 0.00 0.00 H+0 HETATM 166 H UNK 0 3.079 7.208 0.241 0.00 0.00 H+0 HETATM 167 H UNK 0 4.123 6.232 -0.838 0.00 0.00 H+0 HETATM 168 H UNK 0 3.071 4.142 -0.577 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 4 96 CONECT 3 2 97 98 99 CONECT 4 2 5 100 101 CONECT 5 4 6 91 102 CONECT 6 5 7 103 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 20 104 CONECT 10 9 11 105 106 CONECT 11 10 12 19 CONECT 12 11 13 107 CONECT 13 12 14 108 CONECT 14 13 15 19 CONECT 15 14 16 109 CONECT 16 15 17 110 CONECT 17 16 18 111 CONECT 18 17 19 112 CONECT 19 18 11 14 CONECT 20 9 21 113 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 27 114 CONECT 24 23 25 115 116 CONECT 25 24 26 117 118 CONECT 26 25 27 119 120 CONECT 27 26 28 23 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 34 121 CONECT 31 30 32 33 122 CONECT 32 31 123 124 125 CONECT 33 31 126 CONECT 34 30 35 127 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 40 128 CONECT 38 37 39 129 130 CONECT 39 38 131 CONECT 40 37 41 132 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 54 133 CONECT 44 43 45 134 135 CONECT 45 44 46 53 CONECT 46 45 47 136 CONECT 47 46 48 137 CONECT 48 47 49 53 CONECT 49 48 50 138 CONECT 50 49 51 139 CONECT 51 50 52 140 CONECT 52 51 53 141 CONECT 53 52 45 48 CONECT 54 43 55 142 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 143 CONECT 58 57 59 144 145 CONECT 59 58 60 61 CONECT 60 59 146 147 CONECT 61 59 CONECT 62 57 63 148 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 149 CONECT 66 65 67 150 151 CONECT 67 66 68 69 CONECT 68 67 152 153 CONECT 69 67 CONECT 70 65 71 154 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 78 155 CONECT 74 73 75 156 157 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 158 CONECT 78 73 79 159 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 160 161 CONECT 82 81 83 162 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 90 163 CONECT 86 85 87 164 165 CONECT 87 86 88 89 CONECT 88 87 166 167 CONECT 89 87 CONECT 90 85 91 168 CONECT 91 90 92 5 CONECT 92 91 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 6 CONECT 104 9 CONECT 105 10 CONECT 106 10 CONECT 107 12 CONECT 108 13 CONECT 109 15 CONECT 110 16 CONECT 111 17 CONECT 112 18 CONECT 113 20 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 32 CONECT 125 32 CONECT 126 33 CONECT 127 34 CONECT 128 37 CONECT 129 38 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 43 CONECT 134 44 CONECT 135 44 CONECT 136 46 CONECT 137 47 CONECT 138 49 CONECT 139 50 CONECT 140 51 CONECT 141 52 CONECT 142 54 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 60 CONECT 147 60 CONECT 148 62 CONECT 149 65 CONECT 150 66 CONECT 151 66 CONECT 152 68 CONECT 153 68 CONECT 154 70 CONECT 155 73 CONECT 156 74 CONECT 157 74 CONECT 158 77 CONECT 159 78 CONECT 160 81 CONECT 161 81 CONECT 162 82 CONECT 163 85 CONECT 164 86 CONECT 165 86 CONECT 166 88 CONECT 167 88 CONECT 168 90 MASTER 0 0 0 0 0 0 0 0 168 0 346 0 END SMILES for NP0023492 (Kawaguchipeptin B)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=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])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0023492 (Kawaguchipeptin B)InChI=1S/C58H76N16O18/c1-26(2)15-34-50(84)68-37(18-43(59)77)49(83)64-24-46(80)65-40(21-47(81)82)55(89)70-39(20-45(61)79)54(88)69-38(19-44(60)78)53(87)67-35(16-28-22-62-32-11-6-4-9-30(28)32)52(86)72-41(25-75)56(90)73-48(27(3)76)58(92)74-14-8-13-42(74)57(91)71-36(51(85)66-34)17-29-23-63-33-12-7-5-10-31(29)33/h4-7,9-12,22-23,26-27,34-42,48,62-63,75-76H,8,13-21,24-25H2,1-3H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,64,83)(H,65,80)(H,66,85)(H,67,87)(H,68,84)(H,69,88)(H,70,89)(H,71,91)(H,72,86)(H,73,90)(H,81,82)/t27-,34-,35-,36-,37-,38-,39-,40-,41-,42+,48-/m0/s1 3D Structure for NP0023492 (Kawaguchipeptin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H76N16O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1285.3400 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1284.55235 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9S,15S,18S,21S,24S,27S,30S,35aR)-9,18,21-tris(carbamoylmethyl)-30-[(1S)-1-hydroxyethyl]-27-(hydroxymethyl)-3,24-bis[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetratriacontahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-15-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,9S,15S,18S,21S,24S,27S,30S,35aR)-9,18,21-tris(carbamoylmethyl)-30-[(1S)-1-hydroxyethyl]-27-(hydroxymethyl)-3,24-bis(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaoxo-tetracosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-15-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O)[C@H](C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H76N16O18/c1-26(2)15-34-50(84)68-37(18-43(59)77)49(83)64-24-46(80)65-40(21-47(81)82)55(89)70-39(20-45(61)79)54(88)69-38(19-44(60)78)53(87)67-35(16-28-22-62-32-11-6-4-9-30(28)32)52(86)72-41(25-75)56(90)73-48(27(3)76)58(92)74-14-8-13-42(74)57(91)71-36(51(85)66-34)17-29-23-63-33-12-7-5-10-31(29)33/h4-7,9-12,22-23,26-27,34-42,48,62-63,75-76H,8,13-21,24-25H2,1-3H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,64,83)(H,65,80)(H,66,85)(H,67,87)(H,68,84)(H,69,88)(H,70,89)(H,71,91)(H,72,86)(H,73,90)(H,81,82)/t27-,34-,35-,36-,37-,38-,39-,40-,41-,42+,48-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AFDPMSAJJZIIQX-GARKVBDDSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001708 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00050287 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439591 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583577 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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