Showing NP-Card for Piricyclamide SQWGWRGLSDP (NP0011062)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:52:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011062 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Piricyclamide SQWGWRGLSDP | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Piricyclamide SQWGWRGLSDP is found in Microcystis. It was first documented in 2012 (PMID: 22952627). Based on a literature review very few articles have been published on 2-[(3R,6S,9S,15S,18S,24S,27S,30S,35aS)-18-(3-carbamimidamidopropyl)-1,4,7,10,13,16,19,22,25,28-decahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-3,27-bis(hydroxymethyl)-9,15-bis[(1H-indol-3-yl)methyl]-24-(2-methylpropyl)-31-oxo-3H,6H,9H,12H,15H,18H,21H,24H,27H,30H,31H,33H,34H,35H,35aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-30-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011062 (Piricyclamide SQWGWRGLSDP)
Mrv1652307012121363D
170175 0 0 0 0 999 V2000
7.3859 2.6275 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 3.0503 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4227 4.5035 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 2.6644 -0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1756 2.9358 1.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8170 2.4758 1.4925 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 1.3834 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 1.4142 3.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 0.0856 2.2636 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7479 -0.5954 1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -1.8052 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 -1.7526 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -3.1596 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -3.4736 1.7622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1404 -2.8728 1.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7215 -3.0207 0.1142 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9028 -4.3885 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -4.6645 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 -3.5841 -2.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1575 -6.0070 -1.9772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -3.7857 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -4.7219 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -5.1791 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -5.2753 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0703 -6.4769 0.7460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6270 -7.5032 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 -7.6517 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -8.6649 -1.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -9.1734 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 -10.2138 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -10.5477 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -9.8109 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -8.7845 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -8.4476 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 -5.5511 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -5.2926 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -6.1968 -1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -4.0123 -0.2532 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1020 -3.2498 -1.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 -2.1043 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -1.0201 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -1.7373 -1.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1932 -2.9006 -1.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0577 -4.0087 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 -5.3077 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -6.0628 0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -5.2672 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 -5.5715 2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7813 -4.6117 3.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 -3.3168 3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 -3.0521 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3589 -3.9930 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 -0.7881 -2.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 0.4855 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 1.1790 -3.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7099 1.2411 -1.1239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9452 0.5860 -0.5298 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0546 0.4255 -1.5527 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2645 -0.1652 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3589 -0.5028 -1.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3254 -0.3754 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 2.6024 -1.5392 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3027 3.7194 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4300 4.3135 -1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 4.3231 0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8843 3.8863 1.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6105 2.5547 1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 4.1519 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 5.2410 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 4.9294 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 6.4695 0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8266 7.6542 -0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6268 8.7779 0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0170 8.0751 2.1665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2029 7.0789 1.4091 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 6.8049 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 6.1592 2.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 7.1255 0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2659 7.8960 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8877 8.2144 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 7.9431 -1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 8.8438 -2.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 5.9829 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 5.6158 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 5.1859 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 5.6240 1.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0020 6.9354 2.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5430 7.9883 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4965 5.4351 1.4195 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 4.3466 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 4.6016 2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2662 1.5291 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 2.8340 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 3.1962 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8181 2.4881 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1248 4.7788 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0242 4.8226 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5770 5.1920 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0084 3.2377 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.5781 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8140 2.3125 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 2.9587 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.3129 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -0.4580 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -0.0145 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 -3.7507 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -4.6151 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 -3.3677 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8890 -3.4293 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3043 -1.8206 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8104 -2.6539 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3391 -2.3336 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6695 -2.9107 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0056 -3.5311 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7126 -6.2487 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7207 -6.7526 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3456 -3.4882 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -4.5467 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -6.1390 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -6.9960 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -7.0614 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 -9.0515 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 -10.7929 -3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -11.3575 -3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 -10.0732 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 -8.2590 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 -6.0343 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 -4.2078 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 -3.4494 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 -3.6821 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 -1.2413 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 -3.3124 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2696 -2.5249 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 -5.6147 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 -7.0860 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1724 -6.5675 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 -4.7791 4.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 -2.5693 3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9653 -2.0502 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 -1.2383 -3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 1.2244 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 -0.3453 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 1.2834 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2206 1.3239 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 -0.3540 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7968 -1.4469 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7545 0.1684 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 2.7482 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6871 5.4427 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9706 4.1183 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 4.4887 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 2.3670 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 3.1557 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 6.2944 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 7.5709 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 7.7927 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 9.1773 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9138 9.4886 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 8.7067 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8642 7.4962 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 7.8806 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 8.8532 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 7.2724 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 8.5682 -3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 5.3325 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 4.8645 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 6.7825 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 7.1395 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 8.1890 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 6.2960 0.9370 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 3 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
24 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
42 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
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56 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
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68 69 1 0 0 0 0
69 70 2 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
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78 83 1 0 0 0 0
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84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
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86 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 5 1 0 0 0 0
34 26 1 0 0 0 0
52 44 1 0 0 0 0
75 71 1 0 0 0 0
34 29 1 0 0 0 0
52 47 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 1 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
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4100 1 0 0 0 0
5101 1 1 0 0 0
6102 1 0 0 0 0
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10105 1 0 0 0 0
13106 1 1 0 0 0
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16111 1 0 0 0 0
16112 1 0 0 0 0
19113 1 0 0 0 0
19114 1 0 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
21117 1 0 0 0 0
24118 1 1 0 0 0
25119 1 0 0 0 0
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27121 1 0 0 0 0
28122 1 0 0 0 0
30123 1 0 0 0 0
31124 1 0 0 0 0
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38128 1 0 0 0 0
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43132 1 0 0 0 0
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48136 1 0 0 0 0
49137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 0 0 0 0
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56141 1 1 0 0 0
57142 1 0 0 0 0
57143 1 0 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
67152 1 0 0 0 0
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71154 1 1 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
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74160 1 0 0 0 0
78161 1 1 0 0 0
79162 1 0 0 0 0
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83165 1 0 0 0 0
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87167 1 0 0 0 0
87168 1 0 0 0 0
88169 1 0 0 0 0
89170 1 0 0 0 0
M END
3D MOL for NP0011062 (Piricyclamide SQWGWRGLSDP)
RDKit 3D
170175 0 0 0 0 0 0 0 0999 V2000
7.3859 2.6275 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 3.0503 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4227 4.5035 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 2.6644 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1756 2.9358 1.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8170 2.4758 1.4925 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 1.3834 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 1.4142 3.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 0.0856 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -0.5954 1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -1.8052 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 -1.7526 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -3.1596 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -3.4736 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1404 -2.8728 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7215 -3.0207 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9028 -4.3885 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -4.6645 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 -3.5841 -2.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1575 -6.0070 -1.9772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -3.7857 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -4.7219 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -5.1791 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -5.2753 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0703 -6.4769 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -7.5032 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 -7.6517 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -8.6649 -1.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -9.1734 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 -10.2138 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -10.5477 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -9.8109 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9295 6.2960 0.9370 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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9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 3
18 19 1 0
18 20 1 0
13 21 1 0
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22 24 1 0
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90 5 1 0
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34 29 1 0
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2 95 1 1
3 96 1 0
3 97 1 0
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5101 1 1
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10105 1 0
13106 1 1
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19113 1 0
19114 1 0
20115 1 0
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21117 1 0
24118 1 1
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27121 1 0
28122 1 0
30123 1 0
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32125 1 0
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38128 1 0
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50138 1 0
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82164 1 0
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86166 1 1
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87168 1 0
88169 1 0
89170 1 0
M END
3D SDF for NP0011062 (Piricyclamide SQWGWRGLSDP)
Mrv1652307012121363D
170175 0 0 0 0 999 V2000
7.3859 2.6275 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 3.0503 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4227 4.5035 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 2.6644 -0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1756 2.9358 1.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8170 2.4758 1.4925 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 1.3834 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 1.4142 3.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 0.0856 2.2636 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7479 -0.5954 1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -1.8052 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 -1.7526 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -3.1596 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -3.4736 1.7622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1404 -2.8728 1.4678 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7215 -3.0207 0.1142 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9028 -4.3885 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -4.6645 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 -3.5841 -2.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1575 -6.0070 -1.9772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -3.7857 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -4.7219 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -5.1791 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -5.2753 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0703 -6.4769 0.7460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6270 -7.5032 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 -7.6517 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -8.6649 -1.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -9.1734 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 -10.2138 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -10.5477 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -9.8109 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -8.7845 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -8.4476 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 -5.5511 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -5.2926 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -6.1968 -1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -4.0123 -0.2532 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1020 -3.2498 -1.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 -2.1043 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -1.0201 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -1.7373 -1.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1932 -2.9006 -1.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0577 -4.0087 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 -5.3077 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -6.0628 0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -5.2672 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 -5.5715 2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7813 -4.6117 3.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 -3.3168 3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0546 0.4255 -1.5527 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.3589 -0.5028 -1.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3254 -0.3754 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 2.6024 -1.5392 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3027 3.7194 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4300 4.3135 -1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 4.3231 0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8843 3.8863 1.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0688 4.1519 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 5.2410 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 4.9294 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 6.4695 0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8266 7.6542 -0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6268 8.7779 0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0170 8.0751 2.1665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2029 7.0789 1.4091 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 6.8049 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 6.1592 2.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 7.1255 0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2659 7.8960 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8877 8.2144 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 7.9431 -1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 8.8438 -2.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 5.9829 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 5.6158 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 5.1859 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 5.6240 1.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0020 6.9354 2.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5430 7.9883 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4965 5.4351 1.4195 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 4.3466 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 4.6016 2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2662 1.5291 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 2.8340 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 3.1962 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8181 2.4881 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1248 4.7788 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0242 4.8226 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5770 5.1920 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0084 3.2377 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.5781 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8140 2.3125 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 2.9587 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.3129 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -0.4580 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -0.0145 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 -3.7507 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -4.6151 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 -3.3677 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8890 -3.4293 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3043 -1.8206 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8104 -2.6539 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3391 -2.3336 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6695 -2.9107 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0056 -3.5311 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7126 -6.2487 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7207 -6.7526 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3456 -3.4882 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -4.5467 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -6.1390 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -6.9960 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -7.0614 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 -9.0515 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 -10.7929 -3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -11.3575 -3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 -10.0732 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 -8.2590 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 -6.0343 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 -4.2078 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 -3.4494 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 -3.6821 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 -1.2413 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 -3.3124 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2696 -2.5249 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 -5.6147 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 -7.0860 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1724 -6.5675 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 -4.7791 4.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 -2.5693 3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9653 -2.0502 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 -1.2383 -3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 1.2244 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 -0.3453 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2206 1.3239 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6563 -0.3540 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7968 -1.4469 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7545 0.1684 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 2.7482 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6871 5.4427 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9706 4.1183 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 4.4887 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 2.3670 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 3.1557 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 6.2944 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 7.5709 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 7.7927 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 9.1773 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9138 9.4886 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 8.7067 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8642 7.4962 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 7.8806 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 8.8532 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 7.2724 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 8.5682 -3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 5.3325 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 4.8645 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 6.7825 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 7.1395 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 8.1890 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 6.2960 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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7 8 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 3 0 0 0
18 19 1 0 0 0 0
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24 25 1 0 0 0 0
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42 43 1 0 0 0 0
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50 51 1 0 0 0 0
51 52 2 0 0 0 0
42 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 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
56 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
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
78 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
86 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 5 1 0 0 0 0
34 26 1 0 0 0 0
52 44 1 0 0 0 0
75 71 1 0 0 0 0
34 29 1 0 0 0 0
52 47 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 1 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 1 0 0 0
6102 1 0 0 0 0
9103 1 0 0 0 0
9104 1 0 0 0 0
10105 1 0 0 0 0
13106 1 1 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
19113 1 0 0 0 0
19114 1 0 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
21117 1 0 0 0 0
24118 1 1 0 0 0
25119 1 0 0 0 0
25120 1 0 0 0 0
27121 1 0 0 0 0
28122 1 0 0 0 0
30123 1 0 0 0 0
31124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
35127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
42131 1 1 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
48136 1 0 0 0 0
49137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 0 0 0 0
53140 1 0 0 0 0
56141 1 1 0 0 0
57142 1 0 0 0 0
57143 1 0 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
67152 1 0 0 0 0
68153 1 0 0 0 0
71154 1 1 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
74159 1 0 0 0 0
74160 1 0 0 0 0
78161 1 1 0 0 0
79162 1 0 0 0 0
79163 1 0 0 0 0
82164 1 0 0 0 0
83165 1 0 0 0 0
86166 1 1 0 0 0
87167 1 0 0 0 0
87168 1 0 0 0 0
88169 1 0 0 0 0
89170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011062
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([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])([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(C1=O)C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H79N17O16/c1-29(2)19-38-52(86)73-42(27-76)55(89)72-41(22-48(81)82)57(91)75-18-8-14-44(75)56(90)74-43(28-77)54(88)70-37(15-16-45(59)78)51(85)71-39(20-30-23-63-34-11-5-3-9-32(30)34)50(84)66-26-47(80)68-40(21-31-24-64-35-12-6-4-10-33(31)35)53(87)69-36(13-7-17-62-58(60)61)49(83)65-25-46(79)67-38/h3-6,9-12,23-24,29,36-44,63-64,76-77H,7-8,13-22,25-28H2,1-2H3,(H2,59,78)(H,65,83)(H,66,84)(H,67,79)(H,68,80)(H,69,87)(H,70,88)(H,71,85)(H,72,89)(H,73,86)(H,74,90)(H,81,82)(H4,60,61,62)/t36-,37-,38-,39-,40-,41-,42-,43+,44-/m0/s1
> <INCHI_KEY>
JZZUYXCMSCYHMW-YSUREIBVSA-N
> <FORMULA>
C58H79N17O16
> <MOLECULAR_WEIGHT>
1270.373
> <EXACT_MASS>
1269.589069532
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
130.5242809572037
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3R,6S,9S,15S,18S,24S,27S,30S,35aS)-6-(2-carbamoylethyl)-18-{3-[(diaminomethylidene)amino]propyl}-3,27-bis(hydroxymethyl)-9,15-bis[(1H-indol-3-yl)methyl]-24-(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-30-yl]acetic acid
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-8.507334617739293
> <ALOGPS_LOGS>
-4.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.733644191987507
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.616292805300596
> <JCHEM_PKA_STRONGEST_BASIC>
11.366588170218675
> <JCHEM_POLAR_SURFACE_AREA>
528.1399999999999
> <JCHEM_REFRACTIVITY>
318.9257000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6S,9S,15S,18S,24S,27S,30S,35aS)-6-(2-carbamoylethyl)-18-{3-[(diaminomethylidene)amino]propyl}-3,27-bis(hydroxymethyl)-9,15-bis(1H-indol-3-ylmethyl)-24-(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-30-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011062 (Piricyclamide SQWGWRGLSDP)
RDKit 3D
170175 0 0 0 0 0 0 0 0999 V2000
7.3859 2.6275 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 3.0503 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4227 4.5035 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 2.6644 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1756 2.9358 1.3274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8170 2.4758 1.4925 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 1.3834 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 1.4142 3.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 0.0856 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -0.5954 1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -1.8052 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 -1.7526 0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -3.1596 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -3.4736 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1404 -2.8728 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7215 -3.0207 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9028 -4.3885 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -4.6645 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 -3.5841 -2.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1575 -6.0070 -1.9772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -3.7857 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -4.7219 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -5.1791 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -5.2753 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0703 -6.4769 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -7.5032 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9878 -7.6517 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -8.6649 -1.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -9.1734 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 -10.2138 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -10.5477 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -9.8109 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -8.7845 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -8.4476 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 -5.5511 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -5.2926 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 -6.1968 -1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -4.0123 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 -3.2498 -1.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 -2.1043 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -1.0201 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -1.7373 -1.2363 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1932 -2.9006 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -4.0087 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 -5.3077 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -6.0628 0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -5.2672 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 -5.5715 2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7813 -4.6117 3.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 -3.3168 3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 -3.0521 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3589 -3.9930 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 -0.7881 -2.3302 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 0.4855 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 1.1790 -3.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7099 1.2411 -1.1239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9452 0.5860 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0546 0.4255 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2645 -0.1652 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3589 -0.5028 -1.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3254 -0.3754 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 2.6024 -1.5392 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3027 3.7194 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4300 4.3135 -1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 4.3231 0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8843 3.8863 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 2.5547 1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 4.1519 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 5.2410 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 4.9294 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 6.4695 0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8266 7.6542 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 8.7779 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 8.0751 2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 7.0789 1.4091 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8317 6.8049 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 6.1592 2.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 7.1255 0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2659 7.8960 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 8.2144 -1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 7.9431 -1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 8.8438 -2.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 5.9829 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 5.6158 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 5.1859 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 5.6240 1.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0020 6.9354 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 7.9883 1.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4965 5.4351 1.4195 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 4.3466 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 4.6016 2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2662 1.5291 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4591 2.8340 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7761 3.1962 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8181 2.4881 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1248 4.7788 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0242 4.8226 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5770 5.1920 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0084 3.2377 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.5781 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8140 2.3125 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 2.9587 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 0.3129 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -0.4580 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 -0.0145 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7351 6.7825 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 7.1395 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 8.1890 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 6.2960 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
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89170 1 0
M END
PDB for NP0011062 (Piricyclamide SQWGWRGLSDP)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 7.386 2.628 -1.840 0.00 0.00 C+0 HETATM 2 C UNK 0 7.077 3.050 -0.377 0.00 0.00 C+0 HETATM 3 C UNK 0 7.423 4.503 -0.333 0.00 0.00 C+0 HETATM 4 C UNK 0 5.689 2.664 -0.049 0.00 0.00 C+0 HETATM 5 C UNK 0 5.176 2.936 1.327 0.00 0.00 C+0 HETATM 6 N UNK 0 3.817 2.476 1.492 0.00 0.00 N+0 HETATM 7 C UNK 0 3.489 1.383 2.312 0.00 0.00 C+0 HETATM 8 O UNK 0 2.525 1.414 3.142 0.00 0.00 O+0 HETATM 9 C UNK 0 4.260 0.086 2.264 0.00 0.00 C+0 HETATM 10 N UNK 0 3.748 -0.595 1.101 0.00 0.00 N+0 HETATM 11 C UNK 0 3.112 -1.805 0.931 0.00 0.00 C+0 HETATM 12 O UNK 0 1.829 -1.753 0.636 0.00 0.00 O+0 HETATM 13 C UNK 0 3.629 -3.160 1.016 0.00 0.00 C+0 HETATM 14 C UNK 0 4.840 -3.474 1.762 0.00 0.00 C+0 HETATM 15 C UNK 0 6.140 -2.873 1.468 0.00 0.00 C+0 HETATM 16 C UNK 0 6.721 -3.021 0.114 0.00 0.00 C+0 HETATM 17 N UNK 0 6.903 -4.388 -0.329 0.00 0.00 N+0 HETATM 18 C UNK 0 6.985 -4.665 -1.602 0.00 0.00 C+0 HETATM 19 N UNK 0 6.889 -3.584 -2.521 0.00 0.00 N+0 HETATM 20 N UNK 0 7.157 -6.007 -1.977 0.00 0.00 N+0 HETATM 21 N UNK 0 3.598 -3.786 -0.305 0.00 0.00 N+0 HETATM 22 C UNK 0 2.675 -4.722 -0.756 0.00 0.00 C+0 HETATM 23 O UNK 0 2.792 -5.179 -1.942 0.00 0.00 O+0 HETATM 24 C UNK 0 1.513 -5.275 0.021 0.00 0.00 C+0 HETATM 25 C UNK 0 2.070 -6.477 0.746 0.00 0.00 C+0 HETATM 26 C UNK 0 2.627 -7.503 -0.168 0.00 0.00 C+0 HETATM 27 C UNK 0 3.988 -7.652 -0.471 0.00 0.00 C+0 HETATM 28 N UNK 0 4.047 -8.665 -1.349 0.00 0.00 N+0 HETATM 29 C UNK 0 2.842 -9.173 -1.628 0.00 0.00 C+0 HETATM 30 C UNK 0 2.444 -10.214 -2.457 0.00 0.00 C+0 HETATM 31 C UNK 0 1.089 -10.548 -2.555 0.00 0.00 C+0 HETATM 32 C UNK 0 0.192 -9.811 -1.804 0.00 0.00 C+0 HETATM 33 C UNK 0 0.587 -8.784 -0.984 0.00 0.00 C+0 HETATM 34 C UNK 0 1.941 -8.448 -0.886 0.00 0.00 C+0 HETATM 35 N UNK 0 0.437 -5.551 -0.881 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.925 -5.293 -0.762 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.729 -6.197 -1.104 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.558 -4.012 -0.253 0.00 0.00 C+0 HETATM 39 N UNK 0 -2.102 -3.250 -1.343 0.00 0.00 N+0 HETATM 40 C UNK 0 -2.862 -2.104 -1.446 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.179 -1.020 -1.843 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.265 -1.737 -1.236 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.193 -2.901 -1.331 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.058 -4.009 -0.425 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.668 -5.308 -0.688 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.715 -6.063 0.421 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.139 -5.267 1.433 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.347 -5.572 2.764 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.781 -4.612 3.634 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.013 -3.317 3.175 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.791 -3.052 1.836 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.359 -3.993 0.944 0.00 0.00 C+0 HETATM 53 N UNK 0 -4.618 -0.788 -2.330 0.00 0.00 N+0 HETATM 54 C UNK 0 -5.135 0.486 -2.255 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.135 1.179 -3.366 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.710 1.241 -1.124 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.945 0.586 -0.530 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.055 0.426 -1.553 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.264 -0.165 -0.970 0.00 0.00 C+0 HETATM 60 N UNK 0 -10.359 -0.503 -1.782 0.00 0.00 N+0 HETATM 61 O UNK 0 -9.325 -0.375 0.267 0.00 0.00 O+0 HETATM 62 N UNK 0 -6.026 2.602 -1.539 0.00 0.00 N+0 HETATM 63 C UNK 0 -6.303 3.719 -0.759 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.430 4.314 -1.005 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.476 4.323 0.316 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.884 3.886 1.691 0.00 0.00 C+0 HETATM 67 O UNK 0 -5.611 2.555 1.971 0.00 0.00 O+0 HETATM 68 N UNK 0 -4.069 4.152 0.152 0.00 0.00 N+0 HETATM 69 C UNK 0 -3.121 5.241 -0.006 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.183 4.929 -0.802 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.292 6.470 0.677 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.827 7.654 -0.091 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.627 8.778 0.940 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.017 8.075 2.167 0.00 0.00 C+0 HETATM 75 N UNK 0 -2.203 7.079 1.409 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.832 6.805 1.425 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.412 6.159 2.465 0.00 0.00 O+0 HETATM 78 C UNK 0 0.254 7.125 0.462 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.266 7.896 -0.743 0.00 0.00 C+0 HETATM 80 C UNK 0 0.888 8.214 -1.617 0.00 0.00 C+0 HETATM 81 O UNK 0 2.061 7.943 -1.293 0.00 0.00 O+0 HETATM 82 O UNK 0 0.696 8.844 -2.859 0.00 0.00 O+0 HETATM 83 N UNK 0 1.039 5.983 0.070 0.00 0.00 N+0 HETATM 84 C UNK 0 2.337 5.616 0.383 0.00 0.00 C+0 HETATM 85 O UNK 0 3.037 5.186 -0.623 0.00 0.00 O+0 HETATM 86 C UNK 0 3.074 5.624 1.656 0.00 0.00 C+0 HETATM 87 C UNK 0 3.002 6.935 2.419 0.00 0.00 C+0 HETATM 88 O UNK 0 3.543 7.988 1.694 0.00 0.00 O+0 HETATM 89 N UNK 0 4.497 5.435 1.420 0.00 0.00 N+0 HETATM 90 C UNK 0 5.316 4.347 1.734 0.00 0.00 C+0 HETATM 91 O UNK 0 6.331 4.602 2.477 0.00 0.00 O+0 HETATM 92 H UNK 0 7.266 1.529 -1.891 0.00 0.00 H+0 HETATM 93 H UNK 0 8.459 2.834 -2.019 0.00 0.00 H+0 HETATM 94 H UNK 0 6.776 3.196 -2.542 0.00 0.00 H+0 HETATM 95 H UNK 0 7.818 2.488 0.233 0.00 0.00 H+0 HETATM 96 H UNK 0 8.125 4.779 0.502 0.00 0.00 H+0 HETATM 97 H UNK 0 8.024 4.823 -1.250 0.00 0.00 H+0 HETATM 98 H UNK 0 6.577 5.192 -0.331 0.00 0.00 H+0 HETATM 99 H UNK 0 5.008 3.238 -0.762 0.00 0.00 H+0 HETATM 100 H UNK 0 5.547 1.578 -0.331 0.00 0.00 H+0 HETATM 101 H UNK 0 5.814 2.313 2.029 0.00 0.00 H+0 HETATM 102 H UNK 0 3.052 2.959 0.994 0.00 0.00 H+0 HETATM 103 H UNK 0 5.349 0.313 2.150 0.00 0.00 H+0 HETATM 104 H UNK 0 4.046 -0.458 3.184 0.00 0.00 H+0 HETATM 105 H UNK 0 3.877 -0.015 0.189 0.00 0.00 H+0 HETATM 106 H UNK 0 2.790 -3.751 1.564 0.00 0.00 H+0 HETATM 107 H UNK 0 5.004 -4.615 1.689 0.00 0.00 H+0 HETATM 108 H UNK 0 4.676 -3.368 2.882 0.00 0.00 H+0 HETATM 109 H UNK 0 6.889 -3.429 2.157 0.00 0.00 H+0 HETATM 110 H UNK 0 6.304 -1.821 1.790 0.00 0.00 H+0 HETATM 111 H UNK 0 7.810 -2.654 0.233 0.00 0.00 H+0 HETATM 112 H UNK 0 6.339 -2.334 -0.662 0.00 0.00 H+0 HETATM 113 H UNK 0 7.670 -2.911 -2.581 0.00 0.00 H+0 HETATM 114 H UNK 0 6.006 -3.531 -3.100 0.00 0.00 H+0 HETATM 115 H UNK 0 7.713 -6.249 -2.810 0.00 0.00 H+0 HETATM 116 H UNK 0 6.721 -6.753 -1.401 0.00 0.00 H+0 HETATM 117 H UNK 0 4.346 -3.488 -0.967 0.00 0.00 H+0 HETATM 118 H UNK 0 1.136 -4.547 0.777 0.00 0.00 H+0 HETATM 119 H UNK 0 2.860 -6.139 1.448 0.00 0.00 H+0 HETATM 120 H UNK 0 1.311 -6.996 1.355 0.00 0.00 H+0 HETATM 121 H UNK 0 4.774 -7.061 -0.061 0.00 0.00 H+0 HETATM 122 H UNK 0 4.923 -9.052 -1.793 0.00 0.00 H+0 HETATM 123 H UNK 0 3.116 -10.793 -3.041 0.00 0.00 H+0 HETATM 124 H UNK 0 0.776 -11.357 -3.201 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.869 -10.073 -1.879 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.157 -8.259 -0.417 0.00 0.00 H+0 HETATM 127 H UNK 0 0.744 -6.034 -1.789 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.365 -4.208 0.474 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.794 -3.449 0.343 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.807 -3.682 -2.315 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.453 -1.241 -0.259 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.213 -3.312 -2.391 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.270 -2.525 -1.227 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.362 -5.615 -1.686 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.470 -7.086 0.498 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.172 -6.567 3.123 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.963 -4.779 4.695 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.353 -2.569 3.873 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.965 -2.050 1.448 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.405 -1.238 -3.281 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.946 1.224 -0.316 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.667 -0.345 -0.049 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.323 1.283 0.241 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.221 1.324 -2.159 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.656 -0.354 -2.277 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.797 -1.447 -1.714 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.755 0.168 -2.466 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.049 2.748 -2.608 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.687 5.443 0.308 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.971 4.118 1.875 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.358 4.489 2.486 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.657 2.367 1.824 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.691 3.156 0.140 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.085 6.294 1.498 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.901 7.571 -0.356 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.220 7.793 -0.993 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.613 9.177 1.174 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.914 9.489 0.502 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.502 8.707 2.843 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.864 7.496 2.619 0.00 0.00 H+0 HETATM 161 H UNK 0 0.959 7.881 0.929 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.721 8.853 -0.450 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.969 7.272 -1.346 0.00 0.00 H+0 HETATM 164 H UNK 0 1.309 8.568 -3.615 0.00 0.00 H+0 HETATM 165 H UNK 0 0.481 5.332 -0.588 0.00 0.00 H+0 HETATM 166 H UNK 0 2.680 4.864 2.372 0.00 0.00 H+0 HETATM 167 H UNK 0 3.735 6.782 3.271 0.00 0.00 H+0 HETATM 168 H UNK 0 2.058 7.139 2.903 0.00 0.00 H+0 HETATM 169 H UNK 0 4.482 8.189 1.928 0.00 0.00 H+0 HETATM 170 H UNK 0 4.930 6.296 0.937 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 4 95 CONECT 3 2 96 97 98 CONECT 4 2 5 99 100 CONECT 5 4 6 90 101 CONECT 6 5 7 102 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 103 104 CONECT 10 9 11 105 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 21 106 CONECT 14 13 15 107 108 CONECT 15 14 16 109 110 CONECT 16 15 17 111 112 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 113 114 CONECT 20 18 115 116 CONECT 21 13 22 117 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 35 118 CONECT 25 24 26 119 120 CONECT 26 25 27 34 CONECT 27 26 28 121 CONECT 28 27 29 122 CONECT 29 28 30 34 CONECT 30 29 31 123 CONECT 31 30 32 124 CONECT 32 31 33 125 CONECT 33 32 34 126 CONECT 34 33 26 29 CONECT 35 24 36 127 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 128 129 CONECT 39 38 40 130 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 53 131 CONECT 43 42 44 132 133 CONECT 44 43 45 52 CONECT 45 44 46 134 CONECT 46 45 47 135 CONECT 47 46 48 52 CONECT 48 47 49 136 CONECT 49 48 50 137 CONECT 50 49 51 138 CONECT 51 50 52 139 CONECT 52 51 44 47 CONECT 53 42 54 140 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 62 141 CONECT 57 56 58 142 143 CONECT 58 57 59 144 145 CONECT 59 58 60 61 CONECT 60 59 146 147 CONECT 61 59 CONECT 62 56 63 148 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 68 149 CONECT 66 65 67 150 151 CONECT 67 66 152 CONECT 68 65 69 153 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 154 CONECT 72 71 73 155 156 CONECT 73 72 74 157 158 CONECT 74 73 75 159 160 CONECT 75 74 76 71 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 83 161 CONECT 79 78 80 162 163 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 164 CONECT 83 78 84 165 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 89 166 CONECT 87 86 88 167 168 CONECT 88 87 169 CONECT 89 86 90 170 CONECT 90 89 91 5 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 3 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 6 CONECT 103 9 CONECT 104 9 CONECT 105 10 CONECT 106 13 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 16 CONECT 113 19 CONECT 114 19 CONECT 115 20 CONECT 116 20 CONECT 117 21 CONECT 118 24 CONECT 119 25 CONECT 120 25 CONECT 121 27 CONECT 122 28 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 33 CONECT 127 35 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 42 CONECT 132 43 CONECT 133 43 CONECT 134 45 CONECT 135 46 CONECT 136 48 CONECT 137 49 CONECT 138 50 CONECT 139 51 CONECT 140 53 CONECT 141 56 CONECT 142 57 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 67 CONECT 153 68 CONECT 154 71 CONECT 155 72 CONECT 156 72 CONECT 157 73 CONECT 158 73 CONECT 159 74 CONECT 160 74 CONECT 161 78 CONECT 162 79 CONECT 163 79 CONECT 164 82 CONECT 165 83 CONECT 166 86 CONECT 167 87 CONECT 168 87 CONECT 169 88 CONECT 170 89 MASTER 0 0 0 0 0 0 0 0 170 0 350 0 END SMILES for NP0011062 (Piricyclamide SQWGWRGLSDP)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([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])([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(C1=O)C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0011062 (Piricyclamide SQWGWRGLSDP)InChI=1S/C58H79N17O16/c1-29(2)19-38-52(86)73-42(27-76)55(89)72-41(22-48(81)82)57(91)75-18-8-14-44(75)56(90)74-43(28-77)54(88)70-37(15-16-45(59)78)51(85)71-39(20-30-23-63-34-11-5-3-9-32(30)34)50(84)66-26-47(80)68-40(21-31-24-64-35-12-6-4-10-33(31)35)53(87)69-36(13-7-17-62-58(60)61)49(83)65-25-46(79)67-38/h3-6,9-12,23-24,29,36-44,63-64,76-77H,7-8,13-22,25-28H2,1-2H3,(H2,59,78)(H,65,83)(H,66,84)(H,67,79)(H,68,80)(H,69,87)(H,70,88)(H,71,85)(H,72,89)(H,73,86)(H,74,90)(H,81,82)(H4,60,61,62)/t36-,37-,38-,39-,40-,41-,42-,43+,44-/m0/s1 3D Structure for NP0011062 (Piricyclamide SQWGWRGLSDP) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H79N17O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1270.3730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1269.58907 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3R,6S,9S,15S,18S,24S,27S,30S,35aS)-6-(2-carbamoylethyl)-18-{3-[(diaminomethylidene)amino]propyl}-3,27-bis(hydroxymethyl)-9,15-bis[(1H-indol-3-yl)methyl]-24-(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-30-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3R,6S,9S,15S,18S,24S,27S,30S,35aS)-6-(2-carbamoylethyl)-18-{3-[(diaminomethylidene)amino]propyl}-3,27-bis(hydroxymethyl)-9,15-bis(1H-indol-3-ylmethyl)-24-(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-30-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H79N17O16/c1-29(2)19-38-52(86)73-42(27-76)55(89)72-41(22-48(81)82)57(91)75-18-8-14-44(75)56(90)74-43(28-77)54(88)70-37(15-16-45(59)78)51(85)71-39(20-30-23-63-34-11-5-3-9-32(30)34)50(84)66-26-47(80)68-40(21-31-24-64-35-12-6-4-10-33(31)35)53(87)69-36(13-7-17-62-58(60)61)49(83)65-25-46(79)67-38/h3-6,9-12,23-24,29,36-44,63-64,76-77H,7-8,13-22,25-28H2,1-2H3,(H2,59,78)(H,65,83)(H,66,84)(H,67,79)(H,68,80)(H,69,87)(H,70,88)(H,71,85)(H,72,89)(H,73,86)(H,74,90)(H,81,82)(H4,60,61,62)/t36-,37-,38-,39-,40-,41-,42-,43+,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZZUYXCMSCYHMW-YSUREIBVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028873 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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