Showing NP-Card for Neocopiamycin A (NP0021878)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:07:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021878 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neocopiamycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neocopiamycin A is found in Streptomyces. Neocopiamycin A was first documented in 1984 (PMID: 6546749). Based on a literature review very few articles have been published on Neocopiamycin (PMID: 32456212). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021878 (Neocopiamycin A)
Mrv1652307042108023D
166167 0 0 0 0 999 V2000
6.7663 -0.2161 -2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 0.4188 -0.8888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9791 0.9187 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8032 -0.0720 0.9152 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8473 -0.8467 0.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0271 -0.1692 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3488 1.0928 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6189 1.6419 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3941 2.2308 0.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7038 2.8268 -0.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3940 3.3671 1.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2341 2.6784 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5187 1.3438 1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8888 3.2286 2.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -0.2644 -0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7508 -0.4239 -1.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0360 -1.2519 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.0238 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7715 -2.2763 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 -3.4648 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -4.0906 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -4.1264 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -4.2457 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -4.4737 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3554 -5.1119 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -5.5655 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9205 -6.2826 0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 -4.9899 -0.5508 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0700 -6.1919 -0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3565 -7.3790 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -6.2774 0.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0114 -7.6715 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -5.8156 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9964 -5.7809 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -4.3984 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6897 -4.1511 -0.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8709 -2.6910 -1.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7958 -2.5884 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 -1.9944 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7090 -2.9100 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5890 -1.1486 -0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3993 0.1528 0.6011 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6170 -0.1220 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 0.6059 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9608 1.9792 0.5415 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4801 2.2386 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0926 3.6773 0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0873 4.5389 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 5.6140 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 5.7914 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 6.5289 0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7458 7.5786 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 8.2615 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9953 7.8157 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 3.8376 -0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6106 3.6125 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2040 2.2934 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 4.4977 -0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3081 4.5138 0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4945 3.6077 1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 4.2709 -0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9980 5.2781 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 2.8674 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3826 2.5265 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 1.9528 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 0.6689 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -0.0323 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1607 -0.7375 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 2.7092 -0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8929 1.8544 -1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8907 2.6699 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4786 1.0908 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9579 1.9107 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 -1.2975 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8506 0.1400 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 0.2396 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 1.4069 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5459 1.7706 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2800 1.3676 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.7989 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3340 0.5032 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 -1.5554 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4896 -1.5879 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -0.7963 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7367 1.7960 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3845 2.4725 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1602 0.8164 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7559 2.9751 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5927 1.3735 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4567 3.7119 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3435 2.1132 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9639 1.0545 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.5674 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6100 3.9739 2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6509 2.8902 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -1.2807 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 0.3756 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 0.6059 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -0.7010 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -1.6901 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -2.1469 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -1.2309 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -4.5576 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -4.1784 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -3.5733 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 -5.8233 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 -4.3795 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -5.7293 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -6.2590 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -5.6179 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 -4.4306 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -4.3340 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -6.0520 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 -7.9135 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -5.6115 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1444 -7.9458 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -7.6677 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -8.4298 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 -6.4917 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -4.9991 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -3.7365 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -4.2710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4611 -4.4429 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -4.7803 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8480 -2.3293 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 -2.7337 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6102 -1.6272 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5159 -3.4053 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -1.3972 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6703 -3.1219 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5171 -1.6695 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6500 -0.8486 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2845 -0.8758 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3376 2.1736 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 1.7526 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 1.6807 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 3.9864 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4875 6.0225 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 7.0161 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4074 8.7317 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 4.8195 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 3.0584 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 3.8950 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 1.9855 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 4.0921 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 5.5253 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 5.5273 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 4.0116 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.4069 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 5.5447 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 4.8884 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 6.2116 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 2.8670 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 3.0945 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 2.3434 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.0651 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 0.7109 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -1.2807 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.4047 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 -0.0511 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1843 3.0641 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3013 3.5404 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5315 1.1147 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9020 3.4963 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3412 0.5127 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0086 2.8550 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 3 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
2 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 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
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
45 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
67 18 1 0 0 0 0
72 42 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 6 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 6 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
18102 1 6 0 0 0
22103 1 0 0 0 0
23104 1 0 0 0 0
24105 1 1 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
26109 1 6 0 0 0
27110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 6 0 0 0
30114 1 0 0 0 0
31115 1 1 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 6 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
43133 1 0 0 0 0
45134 1 1 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 1 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
54140 1 0 0 0 0
55141 1 0 0 0 0
55142 1 0 0 0 0
56143 1 1 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 1 0 0 0
60148 1 0 0 0 0
61149 1 6 0 0 0
62150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 1 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
68160 1 0 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
70163 1 6 0 0 0
71164 1 0 0 0 0
72165 1 6 0 0 0
73166 1 0 0 0 0
M END
3D MOL for NP0021878 (Neocopiamycin A)
RDKit 3D
166167 0 0 0 0 0 0 0 0999 V2000
6.7663 -0.2161 -2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 0.4188 -0.8888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9791 0.9187 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8032 -0.0720 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8473 -0.8467 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0271 -0.1692 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3488 1.0928 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6189 1.6419 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3941 2.2308 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7038 2.8268 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3940 3.3671 1.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2341 2.6784 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5187 1.3438 1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8888 3.2286 2.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -0.2644 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 -0.4239 -1.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0360 -1.2519 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.0238 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7715 -2.2763 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 -3.4648 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -4.0906 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -4.1264 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -4.2457 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -4.4737 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3554 -5.1119 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -5.5655 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9205 -6.2826 0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 -4.9899 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -6.1919 -0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3565 -7.3790 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -6.2774 0.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0114 -7.6715 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -5.8156 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9964 -5.7809 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -4.3984 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6897 -4.1511 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8709 -2.6910 -1.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7958 -2.5884 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 -1.9944 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7090 -2.9100 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5890 -1.1486 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3993 0.1528 0.6011 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6170 -0.1220 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 0.6059 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9608 1.9792 0.5415 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4801 2.2386 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 3.6773 0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0873 4.5389 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 5.6140 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 5.7914 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 6.5289 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7458 7.5786 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 8.2615 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9953 7.8157 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 3.8376 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 3.6125 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2040 2.2934 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 4.4977 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 4.5138 0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4945 3.6077 1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 4.2709 -0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9980 5.2781 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 2.8674 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3826 2.5265 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 1.9528 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 0.6689 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -0.0323 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1607 -0.7375 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 2.7092 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8929 1.8544 -1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8907 2.6699 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4786 1.0908 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9579 1.9107 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 -1.2975 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8506 0.1400 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 0.2396 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 1.4069 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5459 1.7706 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2800 1.3676 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.7989 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3340 0.5032 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 -1.5554 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4896 -1.5879 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -0.7963 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7367 1.7960 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3845 2.4725 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1602 0.8164 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7559 2.9751 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5927 1.3735 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4567 3.7119 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3435 2.1132 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9639 1.0545 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.5674 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6100 3.9739 2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6509 2.8902 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -1.2807 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 0.3756 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 0.6059 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -0.7010 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -1.6901 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -2.1469 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -1.2309 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -4.5576 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -4.1784 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -3.5733 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 -5.8233 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 -4.3795 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -5.7293 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -6.2590 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -5.6179 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 -4.4306 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -4.3340 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -6.0520 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 -7.9135 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -5.6115 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1444 -7.9458 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -7.6677 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -8.4298 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 -6.4917 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -4.9991 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -3.7365 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -4.2710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4611 -4.4429 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -4.7803 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8480 -2.3293 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 -2.7337 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6102 -1.6272 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5159 -3.4053 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -1.3972 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6703 -3.1219 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5171 -1.6695 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6500 -0.8486 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2845 -0.8758 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3376 2.1736 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 1.7526 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 1.6807 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 3.9864 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4875 6.0225 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 7.0161 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4074 8.7317 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 4.8195 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 3.0584 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 3.8950 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 1.9855 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 4.0921 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 5.5253 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 5.5273 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 4.0116 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.4069 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 5.5447 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 4.8884 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 6.2116 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 2.8670 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 3.0945 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 2.3434 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.0651 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 0.7109 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -1.2807 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.4047 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 -0.0511 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1843 3.0641 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3013 3.5404 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5315 1.1147 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9020 3.4963 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3412 0.5127 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0086 2.8550 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 3
12 13 1 0
12 14 1 0
2 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 1
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
47 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
66 67 1 0
67 68 1 0
45 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
67 18 1 0
72 42 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 6
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
9 89 1 0
10 90 1 0
10 91 1 0
13 92 1 0
13 93 1 0
14 94 1 0
14 95 1 0
15 96 1 0
15 97 1 0
16 98 1 6
17 99 1 0
17100 1 0
17101 1 0
18102 1 6
22103 1 0
23104 1 0
24105 1 1
25106 1 0
25107 1 0
25108 1 0
26109 1 6
27110 1 0
28111 1 0
28112 1 0
29113 1 6
30114 1 0
31115 1 1
32116 1 0
32117 1 0
32118 1 0
33119 1 6
34120 1 0
35121 1 0
35122 1 0
36123 1 0
36124 1 0
37125 1 6
38126 1 0
38127 1 0
38128 1 0
39129 1 1
40130 1 0
41131 1 0
41132 1 0
43133 1 0
45134 1 1
46135 1 0
46136 1 0
47137 1 1
51138 1 0
51139 1 0
54140 1 0
55141 1 0
55142 1 0
56143 1 1
57144 1 0
58145 1 0
58146 1 0
59147 1 1
60148 1 0
61149 1 6
62150 1 0
62151 1 0
62152 1 0
63153 1 6
64154 1 0
65155 1 0
66156 1 0
67157 1 1
68158 1 0
68159 1 0
68160 1 0
69161 1 0
69162 1 0
70163 1 6
71164 1 0
72165 1 6
73166 1 0
M END
3D SDF for NP0021878 (Neocopiamycin A)
Mrv1652307042108023D
166167 0 0 0 0 999 V2000
6.7663 -0.2161 -2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 0.4188 -0.8888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9791 0.9187 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8032 -0.0720 0.9152 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8473 -0.8467 0.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0271 -0.1692 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3488 1.0928 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6189 1.6419 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3941 2.2308 0.3515 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7038 2.8268 -0.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3940 3.3671 1.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2341 2.6784 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5187 1.3438 1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8888 3.2286 2.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -0.2644 -0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7508 -0.4239 -1.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0360 -1.2519 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.0238 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7715 -2.2763 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 -3.4648 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -4.0906 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -4.1264 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -4.2457 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -4.4737 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3554 -5.1119 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -5.5655 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9205 -6.2826 0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 -4.9899 -0.5508 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0700 -6.1919 -0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3565 -7.3790 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -6.2774 0.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0114 -7.6715 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -5.8156 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9964 -5.7809 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -4.3984 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6897 -4.1511 -0.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8709 -2.6910 -1.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7958 -2.5884 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 -1.9944 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7090 -2.9100 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5890 -1.1486 -0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3993 0.1528 0.6011 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6170 -0.1220 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 0.6059 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9608 1.9792 0.5415 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4801 2.2386 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0926 3.6773 0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0873 4.5389 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 5.6140 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 5.7914 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 6.5289 0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7458 7.5786 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 8.2615 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9953 7.8157 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 3.8376 -0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6106 3.6125 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2040 2.2934 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 4.4977 -0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3081 4.5138 0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4945 3.6077 1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 4.2709 -0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9980 5.2781 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 2.8674 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3826 2.5265 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 1.9528 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 0.6689 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -0.0323 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1607 -0.7375 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 2.7092 -0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8929 1.8544 -1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8907 2.6699 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4786 1.0908 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9579 1.9107 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 -1.2975 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8506 0.1400 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 0.2396 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 1.4069 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5459 1.7706 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2800 1.3676 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.7989 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3340 0.5032 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 -1.5554 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4896 -1.5879 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -0.7963 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7367 1.7960 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3845 2.4725 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1602 0.8164 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7559 2.9751 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5927 1.3735 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4567 3.7119 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3435 2.1132 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9639 1.0545 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.5674 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6100 3.9739 2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6509 2.8902 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -1.2807 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 0.3756 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 0.6059 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -0.7010 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -1.6901 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -2.1469 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -1.2309 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -4.5576 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -4.1784 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -3.5733 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 -5.8233 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 -4.3795 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -5.7293 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -6.2590 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -5.6179 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 -4.4306 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -4.3340 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -6.0520 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 -7.9135 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -5.6115 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1444 -7.9458 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -7.6677 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -8.4298 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 -6.4917 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -4.9991 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -3.7365 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -4.2710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4611 -4.4429 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -4.7803 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8480 -2.3293 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 -2.7337 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6102 -1.6272 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5159 -3.4053 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -1.3972 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6703 -3.1219 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5171 -1.6695 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6500 -0.8486 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2845 -0.8758 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3376 2.1736 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 1.7526 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 1.6807 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 3.9864 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4875 6.0225 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 7.0161 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4074 8.7317 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 4.8195 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 3.0584 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 3.8950 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 1.9855 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 4.0921 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 5.5253 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 5.5273 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 4.0116 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.4069 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 5.5447 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 4.8884 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 6.2116 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 2.8670 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 3.0945 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 2.3434 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.0651 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 0.7109 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -1.2807 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.4047 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 -0.0511 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1843 3.0641 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3013 3.5404 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5315 1.1147 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9020 3.4963 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3412 0.5127 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0086 2.8550 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 3 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
2 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 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
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
47 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
45 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
67 18 1 0 0 0 0
72 42 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 6 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 6 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
17101 1 0 0 0 0
18102 1 6 0 0 0
22103 1 0 0 0 0
23104 1 0 0 0 0
24105 1 1 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
26109 1 6 0 0 0
27110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 6 0 0 0
30114 1 0 0 0 0
31115 1 1 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 6 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
43133 1 0 0 0 0
45134 1 1 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 1 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
54140 1 0 0 0 0
55141 1 0 0 0 0
55142 1 0 0 0 0
56143 1 1 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 1 0 0 0
60148 1 0 0 0 0
61149 1 6 0 0 0
62150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 6 0 0 0
64154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 1 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
68160 1 0 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
70163 1 6 0 0 0
71164 1 0 0 0 0
72165 1 6 0 0 0
73166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021878
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(\C([H])=C([H])/[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17-/t30-,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,50+,51+,53-/m1/s1
> <INCHI_KEY>
GZWCSBWYVZFWGF-RGQCDWLMSA-N
> <FORMULA>
C53H93N3O17
> <MOLECULAR_WEIGHT>
1044.331
> <EXACT_MASS>
1043.650498547
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
116.76952371281263
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3R,5S,7R,8R,9S,10Z,12R,13R,16Z,18S,19S,21R,22R,23S,26R,27R,29R,30S,31S)-13-[(2R,4R,8E)-12-[(diaminomethylidene)amino]-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.49
> <JCHEM_LOGP>
0.8019531580866142
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.891787327531016
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2993917939324677
> <JCHEM_PKA_STRONGEST_BASIC>
11.84378584601593
> <JCHEM_POLAR_SURFACE_AREA>
365.83000000000004
> <JCHEM_REFRACTIVITY>
275.44360000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.91e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5S,7R,8R,9S,10Z,12R,13R,16Z,18S,19S,21R,22R,23S,26R,27R,29R,30S,31S)-13-[(2R,4R,8E)-12-[(diaminomethylidene)amino]-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021878 (Neocopiamycin A)
RDKit 3D
166167 0 0 0 0 0 0 0 0999 V2000
6.7663 -0.2161 -2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 0.4188 -0.8888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9791 0.9187 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8032 -0.0720 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8473 -0.8467 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0271 -0.1692 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3488 1.0928 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6189 1.6419 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3941 2.2308 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7038 2.8268 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3940 3.3671 1.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2341 2.6784 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5187 1.3438 1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8888 3.2286 2.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -0.2644 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 -0.4239 -1.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0360 -1.2519 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.0238 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7715 -2.2763 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 -3.4648 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -4.0906 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -4.1264 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -4.2457 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -4.4737 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3554 -5.1119 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -5.5655 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9205 -6.2826 0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 -4.9899 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -6.1919 -0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3565 -7.3790 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -6.2774 0.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0114 -7.6715 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -5.8156 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9964 -5.7809 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -4.3984 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6897 -4.1511 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8709 -2.6910 -1.1415 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7958 -2.5884 -2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 -1.9944 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7090 -2.9100 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5890 -1.1486 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3993 0.1528 0.6011 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6170 -0.1220 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 0.6059 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9608 1.9792 0.5415 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4801 2.2386 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 3.6773 0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0873 4.5389 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 5.6140 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 5.7914 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 6.5289 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7458 7.5786 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 8.2615 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9953 7.8157 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 3.8376 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 3.6125 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2040 2.2934 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 4.4977 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 4.5138 0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4945 3.6077 1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 4.2709 -0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9980 5.2781 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 2.8674 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3826 2.5265 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 1.9528 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 0.6689 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -0.0323 0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1607 -0.7375 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 2.7092 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8929 1.8544 -1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8907 2.6699 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4786 1.0908 0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9579 1.9107 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 -1.2975 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8506 0.1400 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 0.2396 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 1.4069 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5459 1.7706 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2800 1.3676 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 -0.7989 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3340 0.5032 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 -1.5554 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4896 -1.5879 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -0.7963 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7367 1.7960 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3845 2.4725 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1602 0.8164 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7559 2.9751 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5927 1.3735 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4567 3.7119 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3435 2.1132 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9639 1.0545 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2524 0.5674 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6100 3.9739 2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6509 2.8902 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -1.2807 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 0.3756 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 0.6059 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -0.7010 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -1.6901 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -2.1469 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7762 -1.2309 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -4.5576 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -4.1784 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -3.5733 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 -5.8233 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 -4.3795 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 -5.7293 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -6.2590 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -5.6179 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 -4.4306 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -4.3340 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -6.0520 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 -7.9135 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -5.6115 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1444 -7.9458 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -7.6677 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -8.4298 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 -6.4917 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -4.9991 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -3.7365 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -4.2710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4611 -4.4429 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -4.7803 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8480 -2.3293 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 -2.7337 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6102 -1.6272 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5159 -3.4053 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -1.3972 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6703 -3.1219 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5171 -1.6695 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6500 -0.8486 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2845 -0.8758 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3376 2.1736 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 1.7526 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 1.6807 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 3.9864 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4875 6.0225 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 7.0161 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4074 8.7317 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 4.8195 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 3.0584 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 3.8950 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 1.9855 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 4.0921 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 5.5253 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 5.5273 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 4.0116 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 4.4069 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 5.5447 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 4.8884 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8848 6.2116 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 2.8670 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 3.0945 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 2.3434 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.0651 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 0.7109 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -1.2807 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.4047 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 -0.0511 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1843 3.0641 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3013 3.5404 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5315 1.1147 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9020 3.4963 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3412 0.5127 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0086 2.8550 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 3
12 13 1 0
12 14 1 0
2 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 1
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
47 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
66 67 1 0
67 68 1 0
45 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
67 18 1 0
72 42 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 6
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
9 89 1 0
10 90 1 0
10 91 1 0
13 92 1 0
13 93 1 0
14 94 1 0
14 95 1 0
15 96 1 0
15 97 1 0
16 98 1 6
17 99 1 0
17100 1 0
17101 1 0
18102 1 6
22103 1 0
23104 1 0
24105 1 1
25106 1 0
25107 1 0
25108 1 0
26109 1 6
27110 1 0
28111 1 0
28112 1 0
29113 1 6
30114 1 0
31115 1 1
32116 1 0
32117 1 0
32118 1 0
33119 1 6
34120 1 0
35121 1 0
35122 1 0
36123 1 0
36124 1 0
37125 1 6
38126 1 0
38127 1 0
38128 1 0
39129 1 1
40130 1 0
41131 1 0
41132 1 0
43133 1 0
45134 1 1
46135 1 0
46136 1 0
47137 1 1
51138 1 0
51139 1 0
54140 1 0
55141 1 0
55142 1 0
56143 1 1
57144 1 0
58145 1 0
58146 1 0
59147 1 1
60148 1 0
61149 1 6
62150 1 0
62151 1 0
62152 1 0
63153 1 6
64154 1 0
65155 1 0
66156 1 0
67157 1 1
68158 1 0
68159 1 0
68160 1 0
69161 1 0
69162 1 0
70163 1 6
71164 1 0
72165 1 6
73166 1 0
M END
PDB for NP0021878 (Neocopiamycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.766 -0.216 -2.033 0.00 0.00 C+0 HETATM 2 C UNK 0 6.067 0.419 -0.889 0.00 0.00 C+0 HETATM 3 C UNK 0 6.979 0.919 0.225 0.00 0.00 C+0 HETATM 4 C UNK 0 7.803 -0.072 0.915 0.00 0.00 C+0 HETATM 5 C UNK 0 8.847 -0.847 0.251 0.00 0.00 C+0 HETATM 6 C UNK 0 10.027 -0.169 -0.277 0.00 0.00 C+0 HETATM 7 C UNK 0 10.349 1.093 -0.206 0.00 0.00 C+0 HETATM 8 C UNK 0 11.619 1.642 -0.814 0.00 0.00 C+0 HETATM 9 C UNK 0 12.394 2.231 0.352 0.00 0.00 C+0 HETATM 10 C UNK 0 13.704 2.827 -0.109 0.00 0.00 C+0 HETATM 11 N UNK 0 14.394 3.367 1.060 0.00 0.00 N+0 HETATM 12 C UNK 0 15.234 2.678 1.731 0.00 0.00 C+0 HETATM 13 N UNK 0 15.519 1.344 1.342 0.00 0.00 N+0 HETATM 14 N UNK 0 15.889 3.229 2.862 0.00 0.00 N+0 HETATM 15 C UNK 0 4.871 -0.264 -0.331 0.00 0.00 C+0 HETATM 16 C UNK 0 3.751 -0.424 -1.274 0.00 0.00 C+0 HETATM 17 C UNK 0 4.036 -1.252 -2.490 0.00 0.00 C+0 HETATM 18 C UNK 0 2.507 -1.024 -0.595 0.00 0.00 C+0 HETATM 19 O UNK 0 2.772 -2.276 -0.034 0.00 0.00 O+0 HETATM 20 C UNK 0 3.026 -3.465 -0.671 0.00 0.00 C+0 HETATM 21 O UNK 0 4.139 -4.091 -0.442 0.00 0.00 O+0 HETATM 22 C UNK 0 2.137 -4.126 -1.620 0.00 0.00 C+0 HETATM 23 C UNK 0 0.835 -4.246 -1.419 0.00 0.00 C+0 HETATM 24 C UNK 0 0.297 -4.474 -0.039 0.00 0.00 C+0 HETATM 25 C UNK 0 1.355 -5.112 0.867 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.771 -5.566 -0.189 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.921 -6.283 0.990 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.121 -4.990 -0.551 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.070 -6.192 -0.603 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.357 -7.379 -0.838 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.921 -6.277 0.623 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.011 -7.672 1.191 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.346 -5.816 0.358 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.996 -5.781 1.586 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.325 -4.398 -0.193 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.690 -4.151 -0.796 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.871 -2.691 -1.141 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.796 -2.588 -2.320 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.366 -1.994 0.092 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.709 -2.910 1.101 0.00 0.00 O+0 HETATM 41 C UNK 0 -8.589 -1.149 -0.177 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.399 0.153 0.601 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.617 -0.122 1.930 0.00 0.00 O+0 HETATM 44 O UNK 0 -7.129 0.606 0.329 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.961 1.979 0.542 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.480 2.239 0.508 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.093 3.677 0.525 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.087 4.539 0.073 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.473 5.614 0.854 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.901 5.791 1.956 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.547 6.529 0.386 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.746 7.579 1.407 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.747 8.261 1.793 0.00 0.00 O+0 HETATM 54 O UNK 0 -8.995 7.816 1.938 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.879 3.838 -0.409 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.611 3.612 0.378 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.204 2.293 0.373 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.530 4.498 -0.237 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.308 4.514 0.679 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.495 3.608 1.731 0.00 0.00 O+0 HETATM 61 C UNK 0 0.975 4.271 -0.050 0.00 0.00 C+0 HETATM 62 C UNK 0 1.998 5.278 0.415 0.00 0.00 C+0 HETATM 63 C UNK 0 1.510 2.867 0.183 0.00 0.00 C+0 HETATM 64 O UNK 0 1.383 2.527 1.527 0.00 0.00 O+0 HETATM 65 C UNK 0 0.825 1.953 -0.740 0.00 0.00 C+0 HETATM 66 C UNK 0 0.778 0.669 -0.464 0.00 0.00 C+0 HETATM 67 C UNK 0 1.873 -0.032 0.308 0.00 0.00 C+0 HETATM 68 C UNK 0 1.161 -0.738 1.445 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.752 2.709 -0.493 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.893 1.854 -1.060 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.891 2.670 -1.569 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.479 1.091 0.109 0.00 0.00 C+0 HETATM 73 O UNK 0 -9.958 1.911 1.114 0.00 0.00 O+0 HETATM 74 H UNK 0 6.788 -1.298 -2.079 0.00 0.00 H+0 HETATM 75 H UNK 0 7.851 0.140 -1.986 0.00 0.00 H+0 HETATM 76 H UNK 0 6.460 0.240 -3.035 0.00 0.00 H+0 HETATM 77 H UNK 0 5.651 1.407 -1.319 0.00 0.00 H+0 HETATM 78 H UNK 0 7.546 1.771 -0.142 0.00 0.00 H+0 HETATM 79 H UNK 0 6.280 1.368 1.012 0.00 0.00 H+0 HETATM 80 H UNK 0 7.183 -0.799 1.533 0.00 0.00 H+0 HETATM 81 H UNK 0 8.334 0.503 1.764 0.00 0.00 H+0 HETATM 82 H UNK 0 9.268 -1.555 1.065 0.00 0.00 H+0 HETATM 83 H UNK 0 8.490 -1.588 -0.503 0.00 0.00 H+0 HETATM 84 H UNK 0 10.774 -0.796 -0.823 0.00 0.00 H+0 HETATM 85 H UNK 0 9.737 1.796 0.307 0.00 0.00 H+0 HETATM 86 H UNK 0 11.384 2.473 -1.510 0.00 0.00 H+0 HETATM 87 H UNK 0 12.160 0.816 -1.309 0.00 0.00 H+0 HETATM 88 H UNK 0 11.756 2.975 0.837 0.00 0.00 H+0 HETATM 89 H UNK 0 12.593 1.373 1.045 0.00 0.00 H+0 HETATM 90 H UNK 0 13.457 3.712 -0.760 0.00 0.00 H+0 HETATM 91 H UNK 0 14.344 2.113 -0.623 0.00 0.00 H+0 HETATM 92 H UNK 0 15.964 1.054 0.451 0.00 0.00 H+0 HETATM 93 H UNK 0 15.252 0.567 2.019 0.00 0.00 H+0 HETATM 94 H UNK 0 16.610 3.974 2.769 0.00 0.00 H+0 HETATM 95 H UNK 0 15.651 2.890 3.807 0.00 0.00 H+0 HETATM 96 H UNK 0 5.119 -1.281 0.089 0.00 0.00 H+0 HETATM 97 H UNK 0 4.517 0.376 0.530 0.00 0.00 H+0 HETATM 98 H UNK 0 3.400 0.606 -1.626 0.00 0.00 H+0 HETATM 99 H UNK 0 4.417 -0.701 -3.351 0.00 0.00 H+0 HETATM 100 H UNK 0 3.037 -1.690 -2.879 0.00 0.00 H+0 HETATM 101 H UNK 0 4.648 -2.147 -2.298 0.00 0.00 H+0 HETATM 102 H UNK 0 1.776 -1.231 -1.444 0.00 0.00 H+0 HETATM 103 H UNK 0 2.532 -4.558 -2.557 0.00 0.00 H+0 HETATM 104 H UNK 0 0.172 -4.178 -2.273 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.088 -3.573 0.429 0.00 0.00 H+0 HETATM 106 H UNK 0 0.883 -5.823 1.577 0.00 0.00 H+0 HETATM 107 H UNK 0 1.889 -4.380 1.480 0.00 0.00 H+0 HETATM 108 H UNK 0 1.999 -5.729 0.208 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.444 -6.259 -1.008 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.136 -5.618 1.701 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.120 -4.431 -1.508 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.434 -4.334 0.292 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.726 -6.052 -1.493 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.268 -7.914 -0.008 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.548 -5.612 1.435 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.144 -7.946 1.828 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.889 -7.668 1.903 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.255 -8.430 0.421 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.875 -6.492 -0.324 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.610 -4.999 2.079 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.119 -3.736 0.666 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.538 -4.271 -0.936 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.461 -4.443 -0.036 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.788 -4.780 -1.677 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.848 -2.329 -1.428 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.845 -2.734 -1.995 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.610 -1.627 -2.825 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.516 -3.405 -3.043 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.535 -1.397 0.524 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.670 -3.122 0.974 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.517 -1.670 0.134 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.650 -0.849 -1.242 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.284 -0.876 1.976 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.338 2.174 1.570 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.049 1.753 1.426 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.056 1.681 -0.357 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.726 3.986 1.541 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.488 6.022 0.124 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.149 7.016 -0.542 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.407 8.732 1.881 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.848 4.819 -0.883 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.943 3.058 -1.180 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.778 3.895 1.444 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.090 1.986 -0.581 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.278 4.092 -1.239 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.931 5.525 -0.404 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.276 5.527 1.126 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.962 4.012 2.502 0.00 0.00 H+0 HETATM 149 H UNK 0 0.764 4.407 -1.131 0.00 0.00 H+0 HETATM 150 H UNK 0 1.735 5.545 1.480 0.00 0.00 H+0 HETATM 151 H UNK 0 3.022 4.888 0.317 0.00 0.00 H+0 HETATM 152 H UNK 0 1.885 6.212 -0.201 0.00 0.00 H+0 HETATM 153 H UNK 0 2.599 2.867 -0.051 0.00 0.00 H+0 HETATM 154 H UNK 0 2.033 3.095 2.028 0.00 0.00 H+0 HETATM 155 H UNK 0 0.363 2.343 -1.648 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.073 0.065 -0.793 0.00 0.00 H+0 HETATM 157 H UNK 0 2.570 0.711 0.680 0.00 0.00 H+0 HETATM 158 H UNK 0 0.262 -1.281 1.050 0.00 0.00 H+0 HETATM 159 H UNK 0 1.873 -1.405 1.959 0.00 0.00 H+0 HETATM 160 H UNK 0 0.763 -0.051 2.214 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.184 3.064 -1.359 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.301 3.540 0.042 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.531 1.115 -1.792 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.902 3.496 -1.028 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.341 0.513 -0.283 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.009 2.855 0.907 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 15 77 CONECT 3 2 4 78 79 CONECT 4 3 5 80 81 CONECT 5 4 6 82 83 CONECT 6 5 7 84 CONECT 7 6 8 85 CONECT 8 7 9 86 87 CONECT 9 8 10 88 89 CONECT 10 9 11 90 91 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 92 93 CONECT 14 12 94 95 CONECT 15 2 16 96 97 CONECT 16 15 17 18 98 CONECT 17 16 99 100 101 CONECT 18 16 19 67 102 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 103 CONECT 23 22 24 104 CONECT 24 23 25 26 105 CONECT 25 24 106 107 108 CONECT 26 24 27 28 109 CONECT 27 26 110 CONECT 28 26 29 111 112 CONECT 29 28 30 31 113 CONECT 30 29 114 CONECT 31 29 32 33 115 CONECT 32 31 116 117 118 CONECT 33 31 34 35 119 CONECT 34 33 120 CONECT 35 33 36 121 122 CONECT 36 35 37 123 124 CONECT 37 36 38 39 125 CONECT 38 37 126 127 128 CONECT 39 37 40 41 129 CONECT 40 39 130 CONECT 41 39 42 131 132 CONECT 42 41 43 44 72 CONECT 43 42 133 CONECT 44 42 45 CONECT 45 44 46 69 134 CONECT 46 45 47 135 136 CONECT 47 46 48 55 137 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 138 139 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 140 CONECT 55 47 56 141 142 CONECT 56 55 57 58 143 CONECT 57 56 144 CONECT 58 56 59 145 146 CONECT 59 58 60 61 147 CONECT 60 59 148 CONECT 61 59 62 63 149 CONECT 62 61 150 151 152 CONECT 63 61 64 65 153 CONECT 64 63 154 CONECT 65 63 66 155 CONECT 66 65 67 156 CONECT 67 66 68 18 157 CONECT 68 67 158 159 160 CONECT 69 45 70 161 162 CONECT 70 69 71 72 163 CONECT 71 70 164 CONECT 72 70 73 42 165 CONECT 73 72 166 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 14 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 17 CONECT 100 17 CONECT 101 17 CONECT 102 18 CONECT 103 22 CONECT 104 23 CONECT 105 24 CONECT 106 25 CONECT 107 25 CONECT 108 25 CONECT 109 26 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 31 CONECT 116 32 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 43 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 47 CONECT 138 51 CONECT 139 51 CONECT 140 54 CONECT 141 55 CONECT 142 55 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 61 CONECT 150 62 CONECT 151 62 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 68 CONECT 160 68 CONECT 161 69 CONECT 162 69 CONECT 163 70 CONECT 164 71 CONECT 165 72 CONECT 166 73 MASTER 0 0 0 0 0 0 0 0 166 0 334 0 END SMILES for NP0021878 (Neocopiamycin A)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(\C([H])=C([H])/[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0021878 (Neocopiamycin A)InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17-/t30-,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,50+,51+,53-/m1/s1 3D Structure for NP0021878 (Neocopiamycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H93N3O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1044.3310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1043.65050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3R,5S,7R,8R,9S,10Z,12R,13R,16Z,18S,19S,21R,22R,23S,26R,27R,29R,30S,31S)-13-[(2R,4R,8E)-12-[(diaminomethylidene)amino]-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,3R,5S,7R,8R,9S,10Z,12R,13R,16Z,18S,19S,21R,22R,23S,26R,27R,29R,30S,31S)-13-[(2R,4R,8E)-12-[(diaminomethylidene)amino]-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC\C=C\CCCN=C(N)N)CC(C)C1OC(=O)\C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C=C/C1C)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GZWCSBWYVZFWGF-RGQCDWLMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA020921 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00018561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 14796139 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101288406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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