Showing NP-Card for Puwainaphycin G (NP0010791)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:38:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Puwainaphycin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Puwainaphycin G belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Puwainaphycin G is found in Cylindrospermopsis. It was first documented in 2012 (PMID: 22551534). Based on a literature review a small amount of articles have been published on Puwainaphycin G (PMID: 25369527) (PMID: 27904937). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010791 (Puwainaphycin G)
Mrv1652307012121343D
171172 0 0 0 0 999 V2000
-9.0265 3.5787 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 4.0326 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5441 3.6556 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4050 4.1649 -1.6171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 4.8643 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 5.4100 -1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 4.9870 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0737 5.8098 0.9454 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1374 6.0598 2.3777 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1131 6.8410 3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 7.0836 4.4602 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 7.3085 2.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 5.3071 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 5.9820 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 7.0707 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 5.6894 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 6.7338 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 8.1324 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 4.3892 -1.7616 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 3.2926 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 2.2124 -1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 3.1087 -0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2770 3.7182 -0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1503 5.2529 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 3.2682 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 1.8018 0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 0.5504 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.3069 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -0.0295 -0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2260 0.0882 -2.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -1.4533 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0577 -1.7392 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3343 -0.9076 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 -1.7538 -0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6074 -0.5137 -1.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8948 -0.8063 -2.0642 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0273 -1.2454 -1.1998 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4467 -0.3100 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9010 1.0283 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3022 1.8712 0.5956 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7696 3.2335 0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1577 3.9859 1.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6340 5.3589 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -2.0056 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -3.2129 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -3.1148 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4955 -4.5631 0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4102 -4.7516 -0.9179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5238 -4.5790 -2.1029 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1153 -4.7650 -1.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3664 -5.3451 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -6.3853 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 -7.3870 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 -6.3782 1.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3124 -7.1884 2.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3957 -8.6060 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 -9.4070 3.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 -9.1627 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -6.7327 2.1362 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -7.1271 3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 -6.7205 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 -7.6950 1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 -5.6920 0.1733 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1726 -6.3923 -0.9126 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4641 -6.9282 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4347 -7.4362 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -4.6120 0.7943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8950 -3.2299 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 -2.6192 1.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -2.3309 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5351 -2.9168 -1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -1.0664 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.1886 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 1.0798 0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 0.5423 -0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2718 0.7624 -1.8887 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6013 1.0503 -2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7277 0.5524 -1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8084 1.7062 -3.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6928 1.6285 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5325 2.7313 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4448 3.0284 1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8573 3.7123 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0731 2.5213 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3364 4.2518 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8393 4.7084 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4337 3.9829 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 3.9262 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 5.4930 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9859 6.8502 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1600 6.5013 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 5.0280 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 7.9262 4.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 6.4264 5.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 4.9375 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1720 6.5294 -3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 8.2617 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 8.7512 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 8.5865 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 4.2815 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 3.8159 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 3.5507 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 5.6743 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 5.5507 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 5.6799 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 4.0978 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 2.7788 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 2.5355 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 1.7443 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 0.5435 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -0.6837 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -2.0217 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -2.8093 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 -0.9667 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 0.1540 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 -1.3123 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -2.6343 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1739 -2.0059 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -0.2508 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 0.3431 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2234 0.1004 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 -1.6120 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 -2.2749 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9195 -1.3367 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 -0.1575 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3007 -0.7748 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7833 0.9073 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0649 1.5109 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1020 1.3268 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4379 1.9808 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6230 3.2170 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9306 3.7737 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9760 3.4494 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2922 4.0669 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4455 5.5644 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7086 5.4611 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1081 6.1184 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5635 -1.3658 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 -5.0630 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -4.2642 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -5.8711 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 -5.3992 -2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 -3.6333 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 -3.7690 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 -5.4231 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -5.3293 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 -6.9731 3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 -6.7336 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0580 -10.2310 3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 -9.1598 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 -7.2843 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8708 -6.3076 4.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 -8.0538 3.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -5.3429 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7845 -6.5559 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4360 -8.0391 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2646 -6.6715 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 -8.3167 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -4.9663 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0895 -2.1371 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 -3.5242 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 -2.0111 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4134 -3.4209 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 -1.1421 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -0.3910 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9460 -0.2176 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 1.4807 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6546 0.4194 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7542 0.2849 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 1.5984 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
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22 26 1 0 0 0 0
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27 28 2 0 0 0 0
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29 31 1 0 0 0 0
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32 33 1 0 0 0 0
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11 93 1 0 0 0 0
11 94 1 0 0 0 0
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17 96 1 0 0 0 0
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80171 1 0 0 0 0
M END
3D MOL for NP0010791 (Puwainaphycin G)
RDKit 3D
171172 0 0 0 0 0 0 0 0999 V2000
-9.0265 3.5787 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 4.0326 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5441 3.6556 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4050 4.1649 -1.6171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 4.8643 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 5.4100 -1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 4.9870 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0737 5.8098 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 6.0598 2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 6.8410 3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 7.0836 4.4602 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 7.3085 2.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 5.3071 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 5.9820 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 7.0707 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 5.6894 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 6.7338 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 8.1324 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 4.3892 -1.7616 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 3.2926 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 2.2124 -1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 3.1087 -0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2770 3.7182 -0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1503 5.2529 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 3.2682 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 1.8018 0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 0.5504 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.3069 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -0.0295 -0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2260 0.0882 -2.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -1.4533 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0577 -1.7392 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3343 -0.9076 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 -1.7538 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 -0.5137 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8948 -0.8063 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0010791 (Puwainaphycin G)
Mrv1652307012121343D
171172 0 0 0 0 999 V2000
-9.0265 3.5787 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6469 3.8159 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 3.5507 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 5.6743 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 5.5507 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1739 -2.0059 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -0.2508 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 0.3431 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7833 0.9073 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0649 1.5109 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1020 1.3268 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4379 1.9808 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6230 3.2170 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9306 3.7737 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9760 3.4494 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.7086 5.4611 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1081 6.1184 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5635 -1.3658 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
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81 3 1 0 0 0 0
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1 84 1 0 0 0 0
1 85 1 0 0 0 0
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7 88 1 1 0 0 0
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11 93 1 0 0 0 0
11 94 1 0 0 0 0
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17 96 1 0 0 0 0
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25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
26109 1 0 0 0 0
29110 1 6 0 0 0
30111 1 0 0 0 0
31112 1 6 0 0 0
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35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
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39127 1 0 0 0 0
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72165 1 0 0 0 0
75166 1 6 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
80171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010791
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H89N13O15/c1-10-13-14-15-16-17-18-19-21-29(6)42-44(72)52(80)63-41(28(4)5)51(79)60-33(12-3)46(74)61-34(23-24-38(55)69)48(76)59-32(11-2)47(75)62-35(26-39(56)70)49(77)58-30(7)45(73)65-43(31(8)68)54(82)66(9)37(27-40(57)71)53(81)67-25-20-22-36(67)50(78)64-42/h11-12,28-31,34-37,41-44,68,72H,10,13-27H2,1-9H3,(H2,55,69)(H2,56,70)(H2,57,71)(H,58,77)(H,59,76)(H,60,79)(H,61,74)(H,62,75)(H,63,80)(H,64,78)(H,65,73)/b32-11+,33-12+/t29-,30+,31+,34+,35+,36+,37+,41+,42-,43-,44-/m1/s1
> <INCHI_KEY>
AHLZFNFPKBUJRB-BJLHTMEBSA-N
> <FORMULA>
C54H89N13O15
> <MOLECULAR_WEIGHT>
1160.382
> <EXACT_MASS>
1159.660109218
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
123.06170960525067
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]propanamide
> <ALOGPS_LOGP>
1.63
> <JCHEM_LOGP>
-3.7261021329999995
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.872319705375412
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39164935955709
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862094926651106
> <JCHEM_POLAR_SURFACE_AREA>
443.14999999999986
> <JCHEM_REFRACTIVITY>
297.3978000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010791 (Puwainaphycin G)
RDKit 3D
171172 0 0 0 0 0 0 0 0999 V2000
-9.0265 3.5787 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 4.0326 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2859 4.8643 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 5.4100 -1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 4.9870 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0737 5.8098 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 6.0598 2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 6.8410 3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 7.0836 4.4602 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 7.3085 2.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 5.3071 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 5.9820 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 7.0707 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 5.6894 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 6.7338 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 8.1324 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 4.3892 -1.7616 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8430 2.2124 -1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 3.1087 -0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2770 3.7182 -0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1503 5.2529 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 3.2682 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 1.8018 0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 0.5504 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.3069 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -0.0295 -0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2260 0.0882 -2.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -1.4533 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0577 -1.7392 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3343 -0.9076 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 -1.7538 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 -0.5137 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8948 -0.8063 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0273 -1.2454 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 -0.3100 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9010 1.0283 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3022 1.8712 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7696 3.2335 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1577 3.9859 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6340 5.3589 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -2.0056 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -3.2129 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -3.1148 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4955 -4.5631 0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4102 -4.7516 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -4.5790 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 -4.7650 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 -5.3451 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5967 -7.3870 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 -6.3782 1.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3124 -7.1884 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 -8.6060 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3421 -5.6920 0.1733 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8950 -3.2299 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 -2.6192 1.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -2.3309 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5351 -2.9168 -1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -1.0664 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.1886 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 1.0798 0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 0.5423 -0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2718 0.7624 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6013 1.0503 -2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7277 0.5524 -1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6928 1.6285 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5325 2.7313 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4448 3.0284 1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8573 3.7123 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0731 2.5213 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1816 3.9262 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 5.4930 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9859 6.8502 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1600 6.5013 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 5.0280 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 7.9262 4.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 6.4264 5.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 4.9375 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1720 6.5294 -3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 8.2617 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 8.7512 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 8.5865 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 4.2815 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 3.8159 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 3.5507 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 5.6743 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 5.5507 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 5.6799 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 4.0978 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 2.7788 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 2.5355 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3910 0.5435 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0
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M END
PDB for NP0010791 (Puwainaphycin G)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.027 3.579 -0.750 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.773 4.033 -1.372 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.544 3.656 -0.941 0.00 0.00 C+0 HETATM 4 N UNK 0 -5.405 4.165 -1.617 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.286 4.864 -1.141 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.504 5.410 -1.938 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.990 4.987 0.322 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.074 5.810 0.945 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.137 6.060 2.378 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.113 6.841 3.034 0.00 0.00 C+0 HETATM 11 N UNK 0 -4.290 7.084 4.460 0.00 0.00 N+0 HETATM 12 O UNK 0 -3.122 7.309 2.475 0.00 0.00 O+0 HETATM 13 N UNK 0 -2.647 5.307 0.610 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.627 5.982 -0.065 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.145 7.071 0.468 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.953 5.689 -1.319 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.678 6.734 -2.129 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.029 8.132 -1.786 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.544 4.389 -1.762 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.142 3.293 -1.038 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.843 2.212 -1.191 0.00 0.00 O+0 HETATM 22 C UNK 0 0.980 3.109 -0.089 0.00 0.00 C+0 HETATM 23 C UNK 0 2.277 3.718 -0.490 0.00 0.00 C+0 HETATM 24 C UNK 0 2.150 5.253 -0.613 0.00 0.00 C+0 HETATM 25 C UNK 0 2.774 3.268 -1.851 0.00 0.00 C+0 HETATM 26 N UNK 0 1.048 1.802 0.514 0.00 0.00 N+0 HETATM 27 C UNK 0 1.261 0.550 -0.057 0.00 0.00 C+0 HETATM 28 O UNK 0 0.292 -0.307 -0.096 0.00 0.00 O+0 HETATM 29 C UNK 0 2.489 -0.030 -0.676 0.00 0.00 C+0 HETATM 30 O UNK 0 2.226 0.088 -2.071 0.00 0.00 O+0 HETATM 31 C UNK 0 2.728 -1.453 -0.265 0.00 0.00 C+0 HETATM 32 C UNK 0 4.058 -1.739 0.342 0.00 0.00 C+0 HETATM 33 C UNK 0 4.334 -0.908 1.581 0.00 0.00 C+0 HETATM 34 C UNK 0 5.256 -1.754 -0.538 0.00 0.00 C+0 HETATM 35 C UNK 0 5.607 -0.514 -1.269 0.00 0.00 C+0 HETATM 36 C UNK 0 6.895 -0.806 -2.064 0.00 0.00 C+0 HETATM 37 C UNK 0 8.027 -1.245 -1.200 0.00 0.00 C+0 HETATM 38 C UNK 0 8.447 -0.310 -0.128 0.00 0.00 C+0 HETATM 39 C UNK 0 8.901 1.028 -0.600 0.00 0.00 C+0 HETATM 40 C UNK 0 9.302 1.871 0.596 0.00 0.00 C+0 HETATM 41 C UNK 0 9.770 3.233 0.206 0.00 0.00 C+0 HETATM 42 C UNK 0 10.158 3.986 1.469 0.00 0.00 C+0 HETATM 43 C UNK 0 10.634 5.359 1.108 0.00 0.00 C+0 HETATM 44 N UNK 0 1.743 -2.006 0.639 0.00 0.00 N+0 HETATM 45 C UNK 0 1.050 -3.213 0.559 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.214 -3.115 0.801 0.00 0.00 O+0 HETATM 47 C UNK 0 1.496 -4.563 0.253 0.00 0.00 C+0 HETATM 48 C UNK 0 2.410 -4.752 -0.918 0.00 0.00 C+0 HETATM 49 C UNK 0 1.524 -4.579 -2.103 0.00 0.00 C+0 HETATM 50 C UNK 0 0.115 -4.765 -1.551 0.00 0.00 C+0 HETATM 51 N UNK 0 0.366 -5.345 -0.220 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.288 -6.385 0.439 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.597 -7.387 -0.269 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.624 -6.378 1.853 0.00 0.00 C+0 HETATM 55 C UNK 0 0.312 -7.188 2.719 0.00 0.00 C+0 HETATM 56 C UNK 0 0.396 -8.606 2.424 0.00 0.00 C+0 HETATM 57 N UNK 0 1.316 -9.407 3.148 0.00 0.00 N+0 HETATM 58 O UNK 0 -0.304 -9.163 1.559 0.00 0.00 O+0 HETATM 59 N UNK 0 -2.020 -6.733 2.136 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.237 -7.127 3.537 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.071 -6.721 1.217 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.892 -7.695 1.274 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.342 -5.692 0.173 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.173 -6.392 -0.913 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.464 -6.928 -0.415 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.435 -7.436 -1.478 0.00 0.00 O+0 HETATM 67 N UNK 0 -4.071 -4.612 0.794 0.00 0.00 N+0 HETATM 68 C UNK 0 -3.895 -3.230 0.702 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.607 -2.619 1.813 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.984 -2.331 -0.456 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.535 -2.917 -1.770 0.00 0.00 C+0 HETATM 72 N UNK 0 -3.307 -1.066 -0.220 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.880 0.189 -0.022 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.163 1.080 0.523 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.302 0.542 -0.423 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.272 0.762 -1.889 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.601 1.050 -2.444 0.00 0.00 C+0 HETATM 78 N UNK 0 -7.728 0.552 -1.742 0.00 0.00 N+0 HETATM 79 O UNK 0 -6.808 1.706 -3.504 0.00 0.00 O+0 HETATM 80 N UNK 0 -5.693 1.629 0.406 0.00 0.00 N+0 HETATM 81 C UNK 0 -6.532 2.731 0.188 0.00 0.00 C+0 HETATM 82 O UNK 0 -7.445 3.028 1.071 0.00 0.00 O+0 HETATM 83 H UNK 0 -9.857 3.712 -1.493 0.00 0.00 H+0 HETATM 84 H UNK 0 -9.073 2.521 -0.466 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.336 4.252 0.099 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.839 4.708 -2.255 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.434 3.983 -2.677 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.182 3.926 0.700 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.087 5.493 0.550 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.986 6.850 0.410 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.160 6.501 2.643 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.201 5.028 2.903 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.861 7.926 4.852 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.826 6.426 5.021 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.325 4.938 1.584 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.172 6.529 -3.091 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.086 8.262 -1.493 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.904 8.751 -2.705 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.304 8.586 -1.059 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.567 4.282 -2.830 0.00 0.00 H+0 HETATM 101 H UNK 0 0.647 3.816 0.781 0.00 0.00 H+0 HETATM 102 H UNK 0 3.019 3.551 0.304 0.00 0.00 H+0 HETATM 103 H UNK 0 1.488 5.674 0.158 0.00 0.00 H+0 HETATM 104 H UNK 0 1.901 5.551 -1.628 0.00 0.00 H+0 HETATM 105 H UNK 0 3.171 5.680 -0.351 0.00 0.00 H+0 HETATM 106 H UNK 0 3.260 4.098 -2.416 0.00 0.00 H+0 HETATM 107 H UNK 0 1.974 2.779 -2.426 0.00 0.00 H+0 HETATM 108 H UNK 0 3.580 2.535 -1.683 0.00 0.00 H+0 HETATM 109 H UNK 0 0.891 1.744 1.590 0.00 0.00 H+0 HETATM 110 H UNK 0 3.391 0.544 -0.494 0.00 0.00 H+0 HETATM 111 H UNK 0 1.624 -0.684 -2.254 0.00 0.00 H+0 HETATM 112 H UNK 0 2.712 -2.022 -1.251 0.00 0.00 H+0 HETATM 113 H UNK 0 4.048 -2.809 0.792 0.00 0.00 H+0 HETATM 114 H UNK 0 3.544 -0.967 2.333 0.00 0.00 H+0 HETATM 115 H UNK 0 4.579 0.154 1.301 0.00 0.00 H+0 HETATM 116 H UNK 0 5.260 -1.312 2.036 0.00 0.00 H+0 HETATM 117 H UNK 0 5.207 -2.634 -1.232 0.00 0.00 H+0 HETATM 118 H UNK 0 6.174 -2.006 0.097 0.00 0.00 H+0 HETATM 119 H UNK 0 4.882 -0.251 -2.080 0.00 0.00 H+0 HETATM 120 H UNK 0 5.843 0.343 -0.615 0.00 0.00 H+0 HETATM 121 H UNK 0 7.223 0.100 -2.618 0.00 0.00 H+0 HETATM 122 H UNK 0 6.679 -1.612 -2.787 0.00 0.00 H+0 HETATM 123 H UNK 0 7.931 -2.275 -0.791 0.00 0.00 H+0 HETATM 124 H UNK 0 8.919 -1.337 -1.902 0.00 0.00 H+0 HETATM 125 H UNK 0 7.651 -0.158 0.639 0.00 0.00 H+0 HETATM 126 H UNK 0 9.301 -0.775 0.420 0.00 0.00 H+0 HETATM 127 H UNK 0 9.783 0.907 -1.263 0.00 0.00 H+0 HETATM 128 H UNK 0 8.065 1.511 -1.121 0.00 0.00 H+0 HETATM 129 H UNK 0 10.102 1.327 1.120 0.00 0.00 H+0 HETATM 130 H UNK 0 8.438 1.981 1.270 0.00 0.00 H+0 HETATM 131 H UNK 0 10.623 3.217 -0.478 0.00 0.00 H+0 HETATM 132 H UNK 0 8.931 3.774 -0.253 0.00 0.00 H+0 HETATM 133 H UNK 0 10.976 3.449 1.999 0.00 0.00 H+0 HETATM 134 H UNK 0 9.292 4.067 2.141 0.00 0.00 H+0 HETATM 135 H UNK 0 10.445 5.564 0.042 0.00 0.00 H+0 HETATM 136 H UNK 0 11.709 5.461 1.311 0.00 0.00 H+0 HETATM 137 H UNK 0 10.108 6.118 1.728 0.00 0.00 H+0 HETATM 138 H UNK 0 1.563 -1.366 1.482 0.00 0.00 H+0 HETATM 139 H UNK 0 2.007 -5.063 1.116 0.00 0.00 H+0 HETATM 140 H UNK 0 3.362 -4.264 -0.909 0.00 0.00 H+0 HETATM 141 H UNK 0 2.654 -5.871 -0.892 0.00 0.00 H+0 HETATM 142 H UNK 0 1.641 -5.399 -2.853 0.00 0.00 H+0 HETATM 143 H UNK 0 1.621 -3.633 -2.637 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.288 -3.769 -1.396 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.511 -5.423 -2.174 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.551 -5.329 2.288 0.00 0.00 H+0 HETATM 147 H UNK 0 0.027 -6.973 3.786 0.00 0.00 H+0 HETATM 148 H UNK 0 1.324 -6.734 2.620 0.00 0.00 H+0 HETATM 149 H UNK 0 1.058 -10.231 3.714 0.00 0.00 H+0 HETATM 150 H UNK 0 2.346 -9.160 3.116 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.283 -7.284 3.771 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.871 -6.308 4.198 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.697 -8.054 3.794 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.405 -5.343 -0.302 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.359 -5.692 -1.780 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.785 -6.556 0.581 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.436 -8.039 -0.437 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.265 -6.672 -1.178 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.666 -8.317 -1.045 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.864 -4.966 1.437 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.090 -2.137 -0.601 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.636 -3.524 -1.737 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.386 -2.011 -2.451 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.413 -3.421 -2.241 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.261 -1.142 -0.204 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.877 -0.391 -0.217 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.946 -0.218 -2.350 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.499 1.481 -2.225 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.655 0.419 -2.243 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.754 0.285 -0.740 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.269 1.598 1.399 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 CONECT 3 2 4 81 CONECT 4 3 5 87 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 13 88 CONECT 8 7 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 12 CONECT 11 10 93 94 CONECT 12 10 CONECT 13 7 14 95 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 19 CONECT 17 16 18 96 CONECT 18 17 97 98 99 CONECT 19 16 20 100 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 26 101 CONECT 23 22 24 25 102 CONECT 24 23 103 104 105 CONECT 25 23 106 107 108 CONECT 26 22 27 109 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 110 CONECT 30 29 111 CONECT 31 29 32 44 112 CONECT 32 31 33 34 113 CONECT 33 32 114 115 116 CONECT 34 32 35 117 118 CONECT 35 34 36 119 120 CONECT 36 35 37 121 122 CONECT 37 36 38 123 124 CONECT 38 37 39 125 126 CONECT 39 38 40 127 128 CONECT 40 39 41 129 130 CONECT 41 40 42 131 132 CONECT 42 41 43 133 134 CONECT 43 42 135 136 137 CONECT 44 31 45 138 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 51 139 CONECT 48 47 49 140 141 CONECT 49 48 50 142 143 CONECT 50 49 51 144 145 CONECT 51 50 52 47 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 146 CONECT 55 54 56 147 148 CONECT 56 55 57 58 CONECT 57 56 149 150 CONECT 58 56 CONECT 59 54 60 61 CONECT 60 59 151 152 153 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 67 154 CONECT 64 63 65 66 155 CONECT 65 64 156 157 158 CONECT 66 64 159 CONECT 67 63 68 160 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 161 CONECT 71 70 162 163 164 CONECT 72 70 73 165 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 80 166 CONECT 76 75 77 167 168 CONECT 77 76 78 79 CONECT 78 77 169 170 CONECT 79 77 CONECT 80 75 81 171 CONECT 81 80 82 3 CONECT 82 81 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 4 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 11 CONECT 94 11 CONECT 95 13 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 18 CONECT 100 19 CONECT 101 22 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 25 CONECT 107 25 CONECT 108 25 CONECT 109 26 CONECT 110 29 CONECT 111 30 CONECT 112 31 CONECT 113 32 CONECT 114 33 CONECT 115 33 CONECT 116 33 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 39 CONECT 128 39 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 42 CONECT 134 42 CONECT 135 43 CONECT 136 43 CONECT 137 43 CONECT 138 44 CONECT 139 47 CONECT 140 48 CONECT 141 48 CONECT 142 49 CONECT 143 49 CONECT 144 50 CONECT 145 50 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 57 CONECT 150 57 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 63 CONECT 155 64 CONECT 156 65 CONECT 157 65 CONECT 158 65 CONECT 159 66 CONECT 160 67 CONECT 161 70 CONECT 162 71 CONECT 163 71 CONECT 164 71 CONECT 165 72 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 78 CONECT 170 78 CONECT 171 80 MASTER 0 0 0 0 0 0 0 0 171 0 344 0 END SMILES for NP0010791 (Puwainaphycin G)[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0010791 (Puwainaphycin G)InChI=1S/C54H89N13O15/c1-10-13-14-15-16-17-18-19-21-29(6)42-44(72)52(80)63-41(28(4)5)51(79)60-33(12-3)46(74)61-34(23-24-38(55)69)48(76)59-32(11-2)47(75)62-35(26-39(56)70)49(77)58-30(7)45(73)65-43(31(8)68)54(82)66(9)37(27-40(57)71)53(81)67-25-20-22-36(67)50(78)64-42/h11-12,28-31,34-37,41-44,68,72H,10,13-27H2,1-9H3,(H2,55,69)(H2,56,70)(H2,57,71)(H,58,77)(H,59,76)(H,60,79)(H,61,74)(H,62,75)(H,63,80)(H,64,78)(H,65,73)/b32-11+,33-12+/t29-,30+,31+,34+,35+,36+,37+,41+,42-,43-,44-/m1/s1 3D Structure for NP0010791 (Puwainaphycin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H89N13O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1160.3820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1159.66011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC(C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)\C(NC(=O)[C@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](NC(=O)C1O)C(C)C)=C/C)=C/C)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H89N13O15/c1-10-13-14-15-16-17-18-19-21-29(6)42-44(72)52(80)63-41(28(4)5)51(79)60-33(12-3)46(74)61-34(23-24-38(55)69)48(76)59-32(11-2)47(75)62-35(26-39(56)70)49(77)58-30(7)45(73)65-43(31(8)68)54(82)66(9)37(27-40(57)71)53(81)67-25-20-22-36(67)50(78)64-42/h11-12,28-31,34-37,41-44,68,72H,10,13-27H2,1-9H3,(H2,55,69)(H2,56,70)(H2,57,71)(H,58,77)(H,59,76)(H,60,79)(H,61,74)(H,62,75)(H,63,80)(H,64,78)(H,65,73)/b32-11+,33-12+/t29?,30-,31-,34-,35-,36-,37-,41-,42?,43+,44?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AHLZFNFPKBUJRB-BJLHTMEBSA-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | NPA027371 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683705 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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