Showing NP-Card for Sch 20561 (NP0001716)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-29 17:15:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sch 20561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sch 20561 is found in Aeromonas. It was first documented in 1999 (PMID: 10395275). Based on a literature review very few articles have been published on (3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-15-ethylidene-5,11,14,17,20,23-hexahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,8-dioxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-3-hydroxytetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001716 (Sch 20561)
Mrv1652307012117053D
171173 0 0 0 0 999 V2000
3.2032 3.9500 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 2.8803 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 1.6646 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 0.8106 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 -0.4953 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -1.0994 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4287 -1.1193 -0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6223 -1.7060 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7862 -2.3203 1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7652 -0.5914 -0.0389 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7690 -0.0229 -1.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3923 -1.0033 -2.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9472 -1.0398 -2.1114 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4462 0.2605 -2.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8526 0.6320 -2.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3427 0.9996 -1.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3530 0.0552 0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8714 0.8090 1.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2384 1.3593 1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6548 2.0738 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 1.4246 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 2.3240 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 0.2010 0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -0.1658 0.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5142 0.4711 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -0.3220 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 1.6100 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 2.0963 -1.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2213 3.5909 -1.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4979 3.8960 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 4.3404 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 1.3832 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 1.6429 -3.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6921 0.5295 -2.8615 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 0.6701 -2.6869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8353 -0.5149 -3.3769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6779 -0.4985 -4.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 0.0556 -5.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 0.2230 -6.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -0.1443 -7.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 0.0418 -9.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -0.6825 -7.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 -0.8422 -5.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 1.9386 -3.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 2.7151 -3.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 2.5180 -3.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 2.9441 -2.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1007 3.1019 -3.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3905 3.5475 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1476 3.2846 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 4.4259 -1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7281 2.5293 -0.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1248 1.1963 0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2052 1.2903 1.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4498 2.0212 0.6473 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4563 2.0519 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6537 2.7717 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2371 1.4514 2.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 0.5184 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 1.2839 0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8153 -0.8439 0.9099 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7499 -1.6593 1.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1748 -2.9378 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1744 -3.9041 1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -3.1661 3.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9162 -4.4069 4.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -2.1436 4.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5009 -2.4014 5.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8059 -2.2684 6.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 -1.3266 5.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -1.7831 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -0.5304 2.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -2.6121 2.7504 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 -3.3121 3.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3298 -4.7222 3.0420 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4293 -5.6516 3.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -6.4361 4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -7.2236 3.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 -6.9521 2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 -6.0015 2.1843 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 -2.5440 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 -2.8485 4.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.6758 2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -0.4334 2.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2571 0.7069 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 4.2411 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 4.8810 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 3.7418 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 3.0830 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 1.2211 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -0.6933 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -2.1519 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0314 -2.4580 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5730 -1.6444 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4699 0.1688 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6819 -1.0804 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2254 0.9461 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6737 0.1050 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0681 -2.0195 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3159 -0.6256 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0430 -1.2698 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.8717 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2109 0.3176 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8277 1.1326 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4691 -0.2557 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0722 1.4749 -3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4034 1.4187 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7984 1.9644 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3941 -0.4005 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0649 -0.8076 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1519 1.6253 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8124 0.0517 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2591 2.1510 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9805 0.5668 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4588 3.1476 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0605 1.6788 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7364 1.9010 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -0.5240 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 -1.2485 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 2.3684 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 2.1102 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 3.9902 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 2.9025 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 4.5260 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 4.2657 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 5.0548 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -0.5102 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 0.6263 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 -1.4013 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8708 -0.5290 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6835 0.3568 -4.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6283 0.6481 -7.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -0.6149 -9.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -1.0009 -7.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -1.2818 -5.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8863 2.7130 -4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1022 2.9073 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2291 3.2021 -3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4600 4.6624 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5850 3.0792 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 3.0096 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5386 0.6083 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4981 0.2755 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8421 1.8205 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1726 3.0687 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8492 1.5345 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0017 3.4203 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2502 2.7105 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -1.3674 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5892 -1.8997 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0978 -1.1376 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 -4.8423 4.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7523 -4.3231 4.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 -5.1844 3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4939 -1.2444 4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 -3.3513 5.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -2.0631 5.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 -1.3948 6.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0397 -3.1513 6.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2706 -0.5080 5.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 -2.7726 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 -3.4222 4.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -5.1223 3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 -4.6586 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 -6.4243 5.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -7.4734 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 -5.6367 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -0.2229 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 1.6265 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5451 0.4670 4.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 0.8769 2.4038 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
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10 11 1 0 0 0 0
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12 13 1 0 0 0 0
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14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 2 0 0 0 0
35 44 1 0 0 0 0
44 45 2 0 0 0 0
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81 82 2 0 0 0 0
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84 24 1 0 0 0 0
43 37 1 0 0 0 0
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1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
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7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 6 0 0 0
9 94 1 0 0 0 0
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10 96 1 0 0 0 0
11 97 1 0 0 0 0
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20115 1 0 0 0 0
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24119 1 6 0 0 0
27120 1 0 0 0 0
28121 1 6 0 0 0
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68156 1 6 0 0 0
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M END
3D MOL for NP0001716 (Sch 20561)
RDKit 3D
171173 0 0 0 0 0 0 0 0999 V2000
3.2032 3.9500 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 2.8803 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 1.6646 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 0.8106 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 -0.4953 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -1.0994 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4287 -1.1193 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6223 -1.7060 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7862 -2.3203 1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7652 -0.5914 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7690 -0.0229 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3923 -1.0033 -2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9472 -1.0398 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4462 0.2605 -2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8526 0.6320 -2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3427 0.9996 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3530 0.0552 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8714 0.8090 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2384 1.3593 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6548 2.0738 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 1.4246 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 2.3240 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 0.2010 0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -0.1658 0.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5142 0.4711 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -0.3220 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 1.6100 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 2.0963 -1.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2213 3.5909 -1.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4979 3.8960 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 4.3404 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.2591 2.1510 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.4588 3.1476 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1645 0.8769 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
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7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
3 21 1 0
21 22 2 0
21 23 1 0
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28 32 1 0
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12100 1 0
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23118 1 0
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30123 1 0
30124 1 0
30125 1 0
31126 1 0
34127 1 0
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38131 1 0
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41133 1 0
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77165 1 0
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80167 1 0
84168 1 1
85169 1 0
85170 1 0
85171 1 0
M END
3D SDF for NP0001716 (Sch 20561)
Mrv1652307012117053D
171173 0 0 0 0 999 V2000
3.2032 3.9500 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 2.8803 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 1.6646 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 0.8106 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 -0.4953 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -1.0994 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4287 -1.1193 -0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6223 -1.7060 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7862 -2.3203 1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7652 -0.5914 -0.0389 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7690 -0.0229 -1.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3923 -1.0033 -2.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9472 -1.0398 -2.1114 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4462 0.2605 -2.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8526 0.6320 -2.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3427 0.9996 -1.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3530 0.0552 0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8714 0.8090 1.2827 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2384 1.3593 1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6548 2.0738 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 1.4246 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 2.3240 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 0.2010 0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -0.1658 0.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5142 0.4711 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9258 2.0963 -1.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2213 3.5909 -1.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6033 -0.6825 -7.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 -0.8422 -5.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 1.9386 -3.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 2.7151 -3.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 2.5180 -3.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 2.9441 -2.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1007 3.1019 -3.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3905 3.5475 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1476 3.2846 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 4.4259 -1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1248 1.1963 0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.4498 2.0212 0.6473 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4563 2.0519 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9147 0.5184 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 1.2839 0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1748 -2.9378 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6307 -3.1661 3.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5009 -2.4014 5.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8059 -2.2684 6.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 -1.3266 5.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -1.7831 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -0.5304 2.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -2.6121 2.7504 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 -3.3121 3.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3298 -4.7222 3.0420 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4293 -5.6516 3.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2935 -2.5440 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 -2.8485 4.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.6758 2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -0.4334 2.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2571 0.7069 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 4.2411 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 4.8810 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 3.7418 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 3.0830 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 1.2211 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -0.6933 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -2.1519 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0314 -2.4580 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5730 -1.6444 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4699 0.1688 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6819 -1.0804 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2254 0.9461 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6737 0.1050 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0681 -2.0195 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3159 -0.6256 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0430 -1.2698 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.8717 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2109 0.3176 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8277 1.1326 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4691 -0.2557 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0722 1.4749 -3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4034 1.4187 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7984 1.9644 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3941 -0.4005 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0649 -0.8076 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1519 1.6253 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8124 0.0517 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2591 2.1510 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9805 0.5668 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4588 3.1476 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0605 1.6788 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7364 1.9010 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -0.5240 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 -1.2485 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 2.3684 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 2.1102 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 3.9902 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 2.9025 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 4.5260 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 4.2657 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 5.0548 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -0.5102 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 0.6263 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 -1.4013 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8708 -0.5290 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6835 0.3568 -4.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6283 0.6481 -7.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -0.6149 -9.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -1.0009 -7.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -1.2818 -5.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8863 2.7130 -4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1022 2.9073 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2291 3.2021 -3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4600 4.6624 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5850 3.0792 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 3.0096 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5386 0.6083 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8421 1.8205 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1726 3.0687 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8492 1.5345 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0017 3.4203 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2502 2.7105 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -1.3674 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5892 -1.8997 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0456 -4.8423 4.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7523 -4.3231 4.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 -5.1844 3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4939 -1.2444 4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 -3.3513 5.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -2.0631 5.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 -1.3948 6.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0397 -3.1513 6.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2706 -0.5080 5.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 -2.7726 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 -3.4222 4.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -5.1223 3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 -4.6586 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 -6.4243 5.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -7.4734 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 -5.6367 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 -0.2229 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 1.6265 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5451 0.4670 4.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 0.8769 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
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15 16 1 0 0 0 0
16 17 1 0 0 0 0
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3 21 1 0 0 0 0
21 22 2 0 0 0 0
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24 25 1 0 0 0 0
25 26 2 0 0 0 0
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42 43 2 0 0 0 0
35 44 1 0 0 0 0
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47 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
53 59 1 0 0 0 0
59 60 2 0 0 0 0
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61 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
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
67 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
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78 79 2 0 0 0 0
79 80 1 0 0 0 0
74 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 24 1 0 0 0 0
43 37 1 0 0 0 0
80 76 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 6 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
17110 1 0 0 0 0
18111 1 0 0 0 0
18112 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
20117 1 0 0 0 0
23118 1 0 0 0 0
24119 1 6 0 0 0
27120 1 0 0 0 0
28121 1 6 0 0 0
29122 1 6 0 0 0
30123 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 0 0 0 0
34127 1 0 0 0 0
35128 1 1 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
43135 1 0 0 0 0
46136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 0 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
52141 1 0 0 0 0
53142 1 6 0 0 0
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54144 1 0 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
61149 1 0 0 0 0
62150 1 0 0 0 0
62151 1 0 0 0 0
66152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
67155 1 1 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
70160 1 0 0 0 0
73161 1 0 0 0 0
74162 1 1 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
77165 1 0 0 0 0
79166 1 0 0 0 0
80167 1 0 0 0 0
84168 1 1 0 0 0
85169 1 0 0 0 0
85170 1 0 0 0 0
85171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001716
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([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])([H])[C@]([H])(O[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])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H86N12O16/c1-8-11-12-13-14-15-16-17-18-19-38(73)28-45(75)62-39(9-2)52(79)68-48-34(6)85-57(84)43(27-36-29-59-31-61-36)66-56(83)49(33(5)71)69(7)46(76)30-60-50(77)41(24-25-44(58)74)64-51(78)40(10-3)63-53(80)42(26-35-20-22-37(72)23-21-35)65-54(81)47(32(4)70)67-55(48)82/h9-10,20-23,29,31-34,38,41-43,47-49,70-73H,8,11-19,24-28,30H2,1-7H3,(H2,58,74)(H,59,61)(H,60,77)(H,62,75)(H,63,80)(H,64,78)(H,65,81)(H,66,83)(H,67,82)(H,68,79)/b39-9+,40-10+/t32-,33+,34-,38-,41-,42-,43+,47-,48+,49+/m1/s1
> <INCHI_KEY>
WRRXLNFHXIMOFU-QXTPRVETSA-N
> <FORMULA>
C57H86N12O16
> <MOLECULAR_WEIGHT>
1195.383
> <EXACT_MASS>
1194.628474737
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
127.36454016921631
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <ALOGPS_LOGP>
2.46
> <JCHEM_LOGP>
-2.156924724333333
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.23849093347159
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495443637520552
> <JCHEM_PKA_STRONGEST_BASIC>
6.741890994846394
> <JCHEM_POLAR_SURFACE_AREA>
432.09999999999997
> <JCHEM_REFRACTIVITY>
308.8310000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001716 (Sch 20561)
RDKit 3D
171173 0 0 0 0 0 0 0 0999 V2000
3.2032 3.9500 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 2.8803 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 1.6646 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 0.8106 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 -0.4953 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -1.0994 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4287 -1.1193 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6223 -1.7060 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7862 -2.3203 1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7652 -0.5914 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7690 -0.0229 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3923 -1.0033 -2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9472 -1.0398 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4462 0.2605 -2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8526 0.6320 -2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3427 0.9996 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3530 0.0552 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8714 0.8090 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2384 1.3593 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6548 2.0738 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 1.4246 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 2.3240 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 0.2010 0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -0.1658 0.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5142 0.4711 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -0.3220 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 1.6100 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 2.0963 -1.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2213 3.5909 -1.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4979 3.8960 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 4.3404 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 1.3832 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 1.6429 -3.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6921 0.5295 -2.8615 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 0.6701 -2.6869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8353 -0.5149 -3.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 -0.4985 -4.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 0.0556 -5.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 0.2230 -6.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -0.1443 -7.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 0.0418 -9.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -0.6825 -7.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 -0.8422 -5.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 1.9386 -3.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 2.7151 -3.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8354 2.5180 -3.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 2.9441 -2.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1007 3.1019 -3.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3905 3.5475 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1476 3.2846 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 4.4259 -1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7281 2.5293 -0.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1248 1.1963 0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2052 1.2903 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4498 2.0212 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4563 2.0519 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6537 2.7717 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2371 1.4514 2.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 0.5184 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 1.2839 0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8153 -0.8439 0.9099 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7499 -1.6593 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1748 -2.9378 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1744 -3.9041 1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -3.1661 3.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9162 -4.4069 4.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -2.1436 4.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5009 -2.4014 5.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8059 -2.2684 6.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 -1.3266 5.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -1.7831 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -0.5304 2.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -2.6121 2.7504 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 -3.3121 3.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3298 -4.7222 3.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 -5.6516 3.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -6.4361 4.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -7.2236 3.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 -6.9521 2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 -6.0015 2.1843 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 -2.5440 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 -2.8485 4.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.6758 2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -0.4334 2.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2571 0.7069 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 4.2411 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 4.8810 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 3.7418 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 3.0830 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 1.2211 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -0.6933 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -2.1519 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0314 -2.4580 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5730 -1.6444 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4699 0.1688 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6819 -1.0804 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2254 0.9461 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6737 0.1050 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0681 -2.0195 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3159 -0.6256 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0430 -1.2698 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.8717 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2109 0.3176 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8277 1.1326 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001716 (Sch 20561)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 3.203 3.950 -1.012 0.00 0.00 C+0 HETATM 2 C UNK 0 4.165 2.880 -0.760 0.00 0.00 C+0 HETATM 3 C UNK 0 3.816 1.665 -0.262 0.00 0.00 C+0 HETATM 4 N UNK 0 4.907 0.811 -0.105 0.00 0.00 N+0 HETATM 5 C UNK 0 5.119 -0.495 -0.640 0.00 0.00 C+0 HETATM 6 O UNK 0 4.280 -1.099 -1.334 0.00 0.00 O+0 HETATM 7 C UNK 0 6.429 -1.119 -0.330 0.00 0.00 C+0 HETATM 8 C UNK 0 7.622 -1.706 -0.043 0.00 0.00 C+0 HETATM 9 O UNK 0 7.786 -2.320 1.214 0.00 0.00 O+0 HETATM 10 C UNK 0 8.765 -0.591 -0.039 0.00 0.00 C+0 HETATM 11 C UNK 0 8.769 -0.023 -1.452 0.00 0.00 C+0 HETATM 12 C UNK 0 9.392 -1.003 -2.386 0.00 0.00 C+0 HETATM 13 C UNK 0 10.947 -1.040 -2.111 0.00 0.00 C+0 HETATM 14 C UNK 0 11.446 0.261 -2.612 0.00 0.00 C+0 HETATM 15 C UNK 0 12.853 0.632 -2.430 0.00 0.00 C+0 HETATM 16 C UNK 0 13.343 1.000 -1.103 0.00 0.00 C+0 HETATM 17 C UNK 0 13.353 0.055 0.022 0.00 0.00 C+0 HETATM 18 C UNK 0 13.871 0.809 1.283 0.00 0.00 C+0 HETATM 19 C UNK 0 15.238 1.359 1.117 0.00 0.00 C+0 HETATM 20 C UNK 0 15.655 2.074 2.433 0.00 0.00 C+0 HETATM 21 C UNK 0 2.450 1.425 0.080 0.00 0.00 C+0 HETATM 22 O UNK 0 1.629 2.324 -0.064 0.00 0.00 O+0 HETATM 23 N UNK 0 1.975 0.201 0.569 0.00 0.00 N+0 HETATM 24 C UNK 0 0.647 -0.166 0.878 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.514 0.471 0.307 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.594 -0.322 0.524 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.885 1.610 -0.377 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.926 2.096 -1.702 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.221 3.591 -1.701 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.498 3.896 -0.920 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.235 4.340 -1.085 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.627 1.383 -2.782 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.061 1.643 -3.940 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.692 0.530 -2.861 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.146 0.670 -2.687 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.835 -0.515 -3.377 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.678 -0.499 -4.843 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.791 0.056 -5.513 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.790 0.223 -6.865 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.689 -0.144 -7.639 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.700 0.042 -9.017 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.603 -0.683 -7.014 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.637 -0.842 -5.617 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.624 1.939 -3.278 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.605 2.715 -3.580 0.00 0.00 O+0 HETATM 46 N UNK 0 -5.835 2.518 -3.598 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.974 2.944 -2.886 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.101 3.102 -3.629 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.390 3.547 -3.044 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.148 3.285 -1.491 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.773 4.426 -1.251 0.00 0.00 O+0 HETATM 52 N UNK 0 -6.728 2.529 -0.371 0.00 0.00 N+0 HETATM 53 C UNK 0 -7.125 1.196 0.025 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.205 1.290 1.083 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.450 2.021 0.647 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.456 2.052 1.743 0.00 0.00 C+0 HETATM 57 N UNK 0 -11.654 2.772 1.564 0.00 0.00 N+0 HETATM 58 O UNK 0 -10.237 1.451 2.794 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.915 0.518 0.643 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.946 1.284 0.914 0.00 0.00 O+0 HETATM 61 N UNK 0 -5.815 -0.844 0.910 0.00 0.00 N+0 HETATM 62 C UNK 0 -6.750 -1.659 1.665 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.175 -2.938 2.134 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.174 -3.904 1.298 0.00 0.00 O+0 HETATM 65 N UNK 0 -5.631 -3.166 3.428 0.00 0.00 N+0 HETATM 66 C UNK 0 -5.916 -4.407 4.121 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.803 -2.144 4.029 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.501 -2.401 5.479 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.806 -2.268 6.233 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.683 -1.327 5.899 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.620 -1.783 3.229 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.493 -0.530 2.918 0.00 0.00 O+0 HETATM 73 N UNK 0 -2.600 -2.612 2.750 0.00 0.00 N+0 HETATM 74 C UNK 0 -1.589 -3.312 3.508 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.330 -4.722 3.042 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.429 -5.652 3.090 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.704 -6.436 4.224 0.00 0.00 C+0 HETATM 78 N UNK 0 -3.742 -7.224 3.981 0.00 0.00 N+0 HETATM 79 C UNK 0 -4.130 -6.952 2.720 0.00 0.00 C+0 HETATM 80 N UNK 0 -3.336 -6.002 2.184 0.00 0.00 N+0 HETATM 81 C UNK 0 -0.294 -2.544 3.580 0.00 0.00 C+0 HETATM 82 O UNK 0 0.373 -2.849 4.642 0.00 0.00 O+0 HETATM 83 O UNK 0 0.064 -1.676 2.636 0.00 0.00 O+0 HETATM 84 C UNK 0 0.523 -0.433 2.392 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.257 0.707 2.985 0.00 0.00 C+0 HETATM 86 H UNK 0 2.743 4.241 -0.037 0.00 0.00 H+0 HETATM 87 H UNK 0 3.740 4.881 -1.335 0.00 0.00 H+0 HETATM 88 H UNK 0 2.424 3.742 -1.751 0.00 0.00 H+0 HETATM 89 H UNK 0 5.222 3.083 -0.982 0.00 0.00 H+0 HETATM 90 H UNK 0 5.708 1.221 0.526 0.00 0.00 H+0 HETATM 91 H UNK 0 6.308 -0.693 0.963 0.00 0.00 H+0 HETATM 92 H UNK 0 5.717 -2.152 0.178 0.00 0.00 H+0 HETATM 93 H UNK 0 8.031 -2.458 -0.799 0.00 0.00 H+0 HETATM 94 H UNK 0 7.573 -1.644 1.900 0.00 0.00 H+0 HETATM 95 H UNK 0 8.470 0.169 0.676 0.00 0.00 H+0 HETATM 96 H UNK 0 9.682 -1.080 0.235 0.00 0.00 H+0 HETATM 97 H UNK 0 9.225 0.946 -1.404 0.00 0.00 H+0 HETATM 98 H UNK 0 7.674 0.105 -1.700 0.00 0.00 H+0 HETATM 99 H UNK 0 9.068 -2.019 -2.361 0.00 0.00 H+0 HETATM 100 H UNK 0 9.316 -0.626 -3.447 0.00 0.00 H+0 HETATM 101 H UNK 0 11.043 -1.270 -1.083 0.00 0.00 H+0 HETATM 102 H UNK 0 11.268 -1.872 -2.790 0.00 0.00 H+0 HETATM 103 H UNK 0 11.211 0.318 -3.757 0.00 0.00 H+0 HETATM 104 H UNK 0 10.828 1.133 -2.229 0.00 0.00 H+0 HETATM 105 H UNK 0 13.469 -0.256 -2.825 0.00 0.00 H+0 HETATM 106 H UNK 0 13.072 1.475 -3.172 0.00 0.00 H+0 HETATM 107 H UNK 0 14.403 1.419 -1.244 0.00 0.00 H+0 HETATM 108 H UNK 0 12.798 1.964 -0.756 0.00 0.00 H+0 HETATM 109 H UNK 0 12.394 -0.401 0.299 0.00 0.00 H+0 HETATM 110 H UNK 0 14.065 -0.808 -0.140 0.00 0.00 H+0 HETATM 111 H UNK 0 13.152 1.625 1.460 0.00 0.00 H+0 HETATM 112 H UNK 0 13.812 0.052 2.087 0.00 0.00 H+0 HETATM 113 H UNK 0 15.259 2.151 0.320 0.00 0.00 H+0 HETATM 114 H UNK 0 15.980 0.567 0.918 0.00 0.00 H+0 HETATM 115 H UNK 0 15.459 3.148 2.302 0.00 0.00 H+0 HETATM 116 H UNK 0 15.060 1.679 3.279 0.00 0.00 H+0 HETATM 117 H UNK 0 16.736 1.901 2.625 0.00 0.00 H+0 HETATM 118 H UNK 0 2.751 -0.524 0.743 0.00 0.00 H+0 HETATM 119 H UNK 0 0.578 -1.248 0.407 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.300 2.368 0.332 0.00 0.00 H+0 HETATM 121 H UNK 0 0.196 2.110 -2.019 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.362 3.990 -2.714 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.988 2.902 -0.774 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.184 4.526 -1.496 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.224 4.266 0.071 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.568 5.055 -0.513 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.427 -0.510 -3.087 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.362 0.626 -1.639 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.239 -1.401 -3.017 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.871 -0.529 -3.087 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.684 0.357 -4.978 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.628 0.648 -7.422 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.021 -0.615 -9.698 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.707 -1.001 -7.556 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.764 -1.282 -5.182 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.886 2.713 -4.716 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.102 2.907 -4.692 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.229 3.202 -3.687 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.460 4.662 -3.004 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.585 3.079 -2.054 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.033 3.010 0.284 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.539 0.608 -0.804 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.498 0.276 1.454 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.842 1.821 2.008 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.173 3.069 0.477 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.849 1.535 -0.270 0.00 0.00 H+0 HETATM 147 H UNK 0 -12.002 3.420 2.309 0.00 0.00 H+0 HETATM 148 H UNK 0 -12.250 2.711 0.710 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.957 -1.367 0.528 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.589 -1.900 0.958 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.098 -1.138 2.583 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.046 -4.842 4.609 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.752 -4.323 4.853 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.277 -5.184 3.389 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.494 -1.244 4.076 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.063 -3.351 5.734 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.668 -2.063 5.560 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.793 -1.395 6.945 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.040 -3.151 6.864 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.271 -0.508 5.807 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.515 -2.773 1.692 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.920 -3.422 4.578 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.406 -5.122 3.565 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.991 -4.659 1.954 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.160 -6.424 5.187 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.973 -7.473 2.276 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.463 -5.637 1.211 0.00 0.00 H+0 HETATM 168 H UNK 0 1.599 -0.223 2.750 0.00 0.00 H+0 HETATM 169 H UNK 0 0.372 1.627 2.921 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.545 0.467 4.053 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.165 0.877 2.404 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 21 CONECT 4 3 5 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 91 92 CONECT 8 7 9 10 93 CONECT 9 8 94 CONECT 10 8 11 95 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 101 102 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 17 107 108 CONECT 17 16 18 109 110 CONECT 18 17 19 111 112 CONECT 19 18 20 113 114 CONECT 20 19 115 116 117 CONECT 21 3 22 23 CONECT 22 21 CONECT 23 21 24 118 CONECT 24 23 25 84 119 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 120 CONECT 28 27 29 32 121 CONECT 29 28 30 31 122 CONECT 30 29 123 124 125 CONECT 31 29 126 CONECT 32 28 33 34 CONECT 33 32 CONECT 34 32 35 127 CONECT 35 34 36 44 128 CONECT 36 35 37 129 130 CONECT 37 36 38 43 CONECT 38 37 39 131 CONECT 39 38 40 132 CONECT 40 39 41 42 CONECT 41 40 133 CONECT 42 40 43 134 CONECT 43 42 37 135 CONECT 44 35 45 46 CONECT 45 44 CONECT 46 44 47 136 CONECT 47 46 48 50 CONECT 48 47 49 137 CONECT 49 48 138 139 140 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 141 CONECT 53 52 54 59 142 CONECT 54 53 55 143 144 CONECT 55 54 56 145 146 CONECT 56 55 57 58 CONECT 57 56 147 148 CONECT 58 56 CONECT 59 53 60 61 CONECT 60 59 CONECT 61 59 62 149 CONECT 62 61 63 150 151 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 152 153 154 CONECT 67 65 68 71 155 CONECT 68 67 69 70 156 CONECT 69 68 157 158 159 CONECT 70 68 160 CONECT 71 67 72 73 CONECT 72 71 CONECT 73 71 74 161 CONECT 74 73 75 81 162 CONECT 75 74 76 163 164 CONECT 76 75 77 80 CONECT 77 76 78 165 CONECT 78 77 79 CONECT 79 78 80 166 CONECT 80 79 76 167 CONECT 81 74 82 83 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 24 168 CONECT 85 84 169 170 171 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 17 CONECT 110 17 CONECT 111 18 CONECT 112 18 CONECT 113 19 CONECT 114 19 CONECT 115 20 CONECT 116 20 CONECT 117 20 CONECT 118 23 CONECT 119 24 CONECT 120 27 CONECT 121 28 CONECT 122 29 CONECT 123 30 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 34 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 38 CONECT 132 39 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 46 CONECT 137 48 CONECT 138 49 CONECT 139 49 CONECT 140 49 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 54 CONECT 145 55 CONECT 146 55 CONECT 147 57 CONECT 148 57 CONECT 149 61 CONECT 150 62 CONECT 151 62 CONECT 152 66 CONECT 153 66 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 69 CONECT 159 69 CONECT 160 70 CONECT 161 73 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 77 CONECT 166 79 CONECT 167 80 CONECT 168 84 CONECT 169 85 CONECT 170 85 CONECT 171 85 MASTER 0 0 0 0 0 0 0 0 171 0 346 0 END SMILES for NP0001716 (Sch 20561)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([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])([H])[C@]([H])(O[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])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0001716 (Sch 20561)InChI=1S/C57H86N12O16/c1-8-11-12-13-14-15-16-17-18-19-38(73)28-45(75)62-39(9-2)52(79)68-48-34(6)85-57(84)43(27-36-29-59-31-61-36)66-56(83)49(33(5)71)69(7)46(76)30-60-50(77)41(24-25-44(58)74)64-51(78)40(10-3)63-53(80)42(26-35-20-22-37(72)23-21-35)65-54(81)47(32(4)70)67-55(48)82/h9-10,20-23,29,31-34,38,41-43,47-49,70-73H,8,11-19,24-28,30H2,1-7H3,(H2,58,74)(H,59,61)(H,60,77)(H,62,75)(H,63,80)(H,64,78)(H,65,81)(H,66,83)(H,67,82)(H,68,79)/b39-9+,40-10+/t32-,33+,34-,38-,41-,42-,43+,47-,48+,49+/m1/s1 3D Structure for NP0001716 (Sch 20561) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H86N12O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1195.3830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1194.62847 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H86N12O16/c1-8-11-12-13-14-15-16-17-18-19-38(73)28-45(75)62-39(9-2)52(79)68-48-34(6)85-57(84)43(27-36-29-59-31-61-36)66-56(83)49(33(5)71)69(7)46(76)30-60-50(77)41(24-25-44(58)74)64-51(78)40(10-3)63-53(80)42(26-35-20-22-37(72)23-21-35)65-54(81)47(32(4)70)67-55(48)82/h9-10,20-23,29,31-34,38,41-43,47-49,70-73H,8,11-19,24-28,30H2,1-7H3,(H2,58,74)(H,59,61)(H,60,77)(H,62,75)(H,63,80)(H,64,78)(H,65,81)(H,66,83)(H,67,82)(H,68,79)/b39-9+,40-10+/t32-,33+,34-,38-,41-,42-,43+,47-,48+,49+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WRRXLNFHXIMOFU-QXTPRVETSA-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 | NPA010600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8052593 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9876915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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