Showing NP-Card for Chloro-orienticin E (NP0021090)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:23:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021090 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chloro-orienticin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chloro-orienticin E is found in Amycolatopsis and Amycolatopsis orientalis. Based on a literature review very few articles have been published on Chloro-orienticin E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021090 (Chloro-orienticin E)
Mrv1652307042107573D
179188 0 0 0 0 999 V2000
12.4429 -2.7897 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0836 -3.2519 -0.9140 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4556 -4.1133 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2027 -2.0376 -0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8496 -2.4709 -0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9165 -1.3489 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2536 -0.8988 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6407 -0.6598 1.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6971 0.4123 1.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6713 0.1401 2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.8302 3.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 -0.7733 2.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -0.8943 1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7504 -2.3368 0.5047 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4437 -3.3073 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -4.0156 2.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 -3.5605 1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -0.8151 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -0.6837 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 -0.8788 0.7912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -0.1454 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0107 -0.6512 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -0.4929 -2.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -1.1990 -1.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -2.4415 -1.4514 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3210 -2.4495 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -3.6147 -2.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 -1.6083 -1.9418 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 -1.2109 -1.1006 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2994 -1.1089 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 -0.1643 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8579 -1.8208 1.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8177 -3.1755 1.7477 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2144 -3.6990 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2370 -3.0445 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -5.0519 1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 -3.6349 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9203 -3.7183 4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 -4.1859 5.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2659 -4.2581 6.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 -4.5763 5.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -4.4913 4.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -4.8860 4.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -4.0318 3.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -4.0358 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -2.9913 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -3.2875 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -4.6046 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 -5.6310 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 -5.3374 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 -6.4288 2.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 0.1422 -1.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5746 -0.0706 -2.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8503 -0.4750 -3.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9248 -1.5440 -4.1328 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9385 -1.4094 -5.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2816 -1.9948 -4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4601 -2.2539 -6.3272 N 0 0 1 0 0 0 0 0 0 0 0 0
-9.1051 -0.0102 -5.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6725 0.1603 -7.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4405 1.0145 -4.8095 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3155 2.2889 -4.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5387 0.6980 -3.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 1.2966 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1516 1.4535 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1184 2.3787 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 3.0845 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 2.9682 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 3.8575 1.7152 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2345 2.0314 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 3.9439 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 3.2600 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 1.9011 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 1.3748 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 2.2422 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 3.5981 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 4.1321 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 5.4985 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 6.3215 0.8554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9860 7.4579 0.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 7.9319 1.7809 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2704 9.1913 1.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5465 10.2235 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 8.1802 2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4507 9.5052 3.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 8.0635 2.1111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9946 8.0036 3.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 6.8677 1.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7673 7.2337 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 4.6439 -0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 4.1158 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 3.5773 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9582 2.9106 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 2.8411 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 3.4097 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 4.0824 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 4.7856 3.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3922 1.7863 1.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8412 1.7719 2.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0657 -3.3303 0.8692 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7324 -2.9274 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1457 -4.4253 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1877 -2.7217 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7887 -3.5802 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3160 -1.8468 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2793 -3.8003 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2378 -4.5126 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9816 -4.9957 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7320 -3.5113 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1128 -1.5253 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7318 -1.3611 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3851 -3.1024 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1497 -0.9620 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1548 0.4372 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -1.4536 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 -0.2477 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -2.5058 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 -2.5425 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 -3.8478 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9963 -4.7728 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 -1.4887 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 -0.3928 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 -0.4022 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 -3.0611 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -1.0808 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 -1.9614 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4081 -1.2058 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -3.8059 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 -5.4342 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9749 -3.4222 4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 -4.6091 7.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -4.9459 6.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -4.7872 3.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 -1.9071 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -4.8289 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -6.6114 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 -7.3293 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0594 0.0943 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4492 -0.7761 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9200 -1.6979 -4.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 -2.5215 -3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8026 -1.2943 -4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8444 -2.1668 -5.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1298 -2.9782 -4.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6216 -1.7804 -6.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1807 -3.1564 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2186 0.1968 -5.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7245 0.4298 -6.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4511 1.3408 -5.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3138 1.9976 -4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8677 3.1444 -4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4149 2.4087 -6.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 1.0411 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 2.4044 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9694 2.1215 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4623 1.2038 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 1.8386 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 5.8280 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 7.1491 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 9.5040 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 9.0030 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 9.9931 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 7.5358 3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 9.5317 4.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 8.9920 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 8.7400 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 6.0481 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 8.1784 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 3.5809 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4305 2.6070 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6722 3.5403 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2444 1.7350 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3651 2.5720 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1012 -2.8451 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5760 -3.6588 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2470 -1.9627 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0875 -4.7333 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4739 -5.3243 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1195 -4.0954 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
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9 10 1 0 0 0 0
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12 13 1 0 0 0 0
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18 19 2 0 0 0 0
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77 72 2 0 0 0 0
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50 45 1 0 0 0 0
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1104 1 0 0 0 0
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M END
3D MOL for NP0021090 (Chloro-orienticin E)
RDKit 3D
179188 0 0 0 0 0 0 0 0999 V2000
12.4429 -2.7897 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0836 -3.2519 -0.9140 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4556 -4.1133 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2027 -2.0376 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8496 -2.4709 -0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9165 -1.3489 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2536 -0.8988 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6407 -0.6598 1.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6971 0.4123 1.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6713 0.1401 2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.8302 3.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 -0.7733 2.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -0.8943 1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7504 -2.3368 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -3.3073 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -4.0156 2.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 -3.5605 1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -0.8151 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -0.6837 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 -0.8788 0.7912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -0.1454 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0107 -0.6512 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -0.4929 -2.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -1.1990 -1.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -2.4415 -1.4514 C 0 0 2 0 0 0 0 0 0 0 0 0
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102179 1 0
M END
3D SDF for NP0021090 (Chloro-orienticin E)
Mrv1652307042107573D
179188 0 0 0 0 999 V2000
12.4429 -2.7897 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.4556 -4.1133 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2027 -2.0376 -0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8496 -2.4709 -0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9165 -1.3489 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6407 -0.6598 1.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6971 0.4123 1.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6713 0.1401 2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.8302 3.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6275 -0.8943 1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4437 -3.3073 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -4.0156 2.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.2704 9.1913 1.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5465 10.2235 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 8.1802 2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4507 9.5052 3.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6578 4.6439 -0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 4.1158 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 3.5773 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9582 2.9106 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 2.8411 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 3.4097 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 4.0824 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 4.7856 3.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3922 1.7863 1.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8412 1.7719 2.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0657 -3.3303 0.8692 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7324 -2.9274 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1457 -4.4253 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1877 -2.7217 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7887 -3.5802 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3160 -1.8468 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2793 -3.8003 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2378 -4.5126 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9816 -4.9957 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7320 -3.5113 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1128 -1.5253 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7318 -1.3611 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3851 -3.1024 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1497 -0.9620 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1548 0.4372 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -1.4536 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 -0.2477 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -2.5058 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 -2.5425 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 -3.8478 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9963 -4.7728 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 -1.4887 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 -0.3928 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 -0.4022 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 -3.0611 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -1.0808 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 -1.9614 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4081 -1.2058 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -3.8059 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 -5.4342 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9749 -3.4222 4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 -4.6091 7.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -4.9459 6.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -4.7872 3.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 -1.9071 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -4.8289 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -6.6114 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 -7.3293 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0594 0.0943 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4492 -0.7761 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9200 -1.6979 -4.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1837 -2.5215 -3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8026 -1.2943 -4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8444 -2.1668 -5.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1298 -2.9782 -4.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6216 -1.7804 -6.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1807 -3.1564 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2186 0.1968 -5.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7245 0.4298 -6.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4511 1.3408 -5.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3138 1.9976 -4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8677 3.1444 -4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4149 2.4087 -6.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 1.0411 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 2.4044 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9694 2.1215 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4623 1.2038 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 1.8386 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 5.8280 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 7.1491 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 9.5040 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 9.0030 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 9.9931 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 7.5358 3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 9.5317 4.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 8.9920 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 8.7400 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 6.0481 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 8.1784 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 3.5809 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4305 2.6070 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6722 3.5403 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2444 1.7350 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3651 2.5720 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1012 -2.8451 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5760 -3.6588 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2470 -1.9627 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0875 -4.7333 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4739 -5.3243 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1195 -4.0954 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
29 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 6 0 0 0
56 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
52 64 1 0 0 0 0
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65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
67 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
81 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
76 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
94 98 1 0 0 0 0
98 99 1 0 0 0 0
5100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
98 9 1 0 0 0 0
74 21 1 0 0 0 0
88 79 1 0 0 0 0
96 91 1 0 0 0 0
47 25 1 0 0 0 0
63 54 1 0 0 0 0
70 64 1 0 0 0 0
77 72 2 0 0 0 0
44 37 1 0 0 0 0
50 45 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
2106 1 1 0 0 0
3107 1 0 0 0 0
3108 1 0 0 0 0
3109 1 0 0 0 0
4110 1 0 0 0 0
4111 1 0 0 0 0
5112 1 6 0 0 0
8113 1 0 0 0 0
9114 1 6 0 0 0
12115 1 0 0 0 0
13116 1 6 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
20121 1 0 0 0 0
21122 1 6 0 0 0
24123 1 0 0 0 0
25124 1 6 0 0 0
28125 1 0 0 0 0
29126 1 1 0 0 0
32127 1 0 0 0 0
33128 1 6 0 0 0
36129 1 0 0 0 0
38130 1 0 0 0 0
40131 1 0 0 0 0
41132 1 0 0 0 0
43133 1 0 0 0 0
46134 1 0 0 0 0
48135 1 0 0 0 0
49136 1 0 0 0 0
51137 1 0 0 0 0
52138 1 1 0 0 0
54139 1 1 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 6 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
65153 1 0 0 0 0
66154 1 0 0 0 0
70155 1 0 0 0 0
73156 1 0 0 0 0
75157 1 0 0 0 0
79158 1 1 0 0 0
81159 1 1 0 0 0
82160 1 0 0 0 0
82161 1 0 0 0 0
83162 1 0 0 0 0
84163 1 1 0 0 0
85164 1 0 0 0 0
86165 1 6 0 0 0
87166 1 0 0 0 0
88167 1 1 0 0 0
89168 1 0 0 0 0
92169 1 0 0 0 0
93170 1 0 0 0 0
95171 1 0 0 0 0
98172 1 6 0 0 0
99173 1 0 0 0 0
101174 1 0 0 0 0
101175 1 0 0 0 0
101176 1 0 0 0 0
102177 1 0 0 0 0
102178 1 0 0 0 0
102179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021090
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C67H77Cl2N9O24/c1-24(2)13-36(78(5)6)60(90)76-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(57(41)102-66-55(87)54(86)53(85)43(23-79)100-66)99-40-12-9-28(16-34(40)69)56(101-45-22-67(4,71)58(88)25(3)97-45)51-64(94)75-49(65(95)96)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)77-51)74-62(92)48(29)73-59(89)35(21-44(70)83)72-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-56,58,66,79-82,84-88H,13,21-23,71H2,1-6H3,(H2,70,83)(H,72,93)(H,73,89)(H,74,92)(H,75,94)(H,76,90)(H,77,91)(H,95,96)/t25-,35+,36-,43+,45-,47+,48-,49+,50-,51-,52-,53-,54+,55-,56-,58-,66-,67+/m1/s1
> <INCHI_KEY>
HAKVEOXLVAZZAL-YAZNNGBZSA-N
> <FORMULA>
C67H77Cl2N9O24
> <MOLECULAR_WEIGHT>
1463.29
> <EXACT_MASS>
1461.4458498
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
145.84733208958036
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,18R,19R,22S,25R,28S,40S)-2-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-19-[(2R)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
1.07
> <JCHEM_LOGP>
-3.389722978117244
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.17312797939223
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.98761481630116
> <JCHEM_PKA_STRONGEST_BASIC>
8.57471090470324
> <JCHEM_POLAR_SURFACE_AREA>
521.7000000000002
> <JCHEM_REFRACTIVITY>
351.9031999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,18R,19R,22S,25R,28S,40S)-2-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-19-[(2R)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021090 (Chloro-orienticin E)
RDKit 3D
179188 0 0 0 0 0 0 0 0999 V2000
12.4429 -2.7897 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0836 -3.2519 -0.9140 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4556 -4.1133 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2027 -2.0376 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8496 -2.4709 -0.2176 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9165 -1.3489 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2536 -0.8988 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6407 -0.6598 1.1701 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6971 0.4123 1.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6713 0.1401 2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 0.8302 3.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 -0.7733 2.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -0.8943 1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7504 -2.3368 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -3.3073 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -4.0156 2.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 -3.5605 1.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -0.8151 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -0.6837 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 -0.8788 0.7912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9093 -0.1454 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0107 -0.6512 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -0.4929 -2.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -1.1990 -1.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -2.4415 -1.4514 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3210 -2.4495 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -3.6147 -2.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 -1.6083 -1.9418 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 -1.2109 -1.1006 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2994 -1.1089 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 -0.1643 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8579 -1.8208 1.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8177 -3.1755 1.7477 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2144 -3.6990 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2370 -3.0445 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -5.0519 1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 -3.6349 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9203 -3.7183 4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 -4.1859 5.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2659 -4.2581 6.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 -4.5763 5.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -4.4913 4.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -4.8860 4.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 -4.0318 3.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -4.0358 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -2.9913 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -3.2875 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -4.6046 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 -5.6310 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 -5.3374 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 -6.4288 2.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 0.1422 -1.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5746 -0.0706 -2.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8503 -0.4750 -3.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9248 -1.5440 -4.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9385 -1.4094 -5.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2816 -1.9948 -4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4601 -2.2539 -6.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1051 -0.0102 -5.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6725 0.1603 -7.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4405 1.0145 -4.8095 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3155 2.2889 -4.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021090 (Chloro-orienticin E)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 12.443 -2.790 -1.454 0.00 0.00 C+0 HETATM 2 C UNK 0 11.084 -3.252 -0.914 0.00 0.00 C+0 HETATM 3 C UNK 0 10.456 -4.113 -2.002 0.00 0.00 C+0 HETATM 4 C UNK 0 10.203 -2.038 -0.761 0.00 0.00 C+0 HETATM 5 C UNK 0 8.850 -2.471 -0.218 0.00 0.00 C+0 HETATM 6 C UNK 0 7.917 -1.349 -0.047 0.00 0.00 C+0 HETATM 7 O UNK 0 7.254 -0.899 -1.059 0.00 0.00 O+0 HETATM 8 N UNK 0 7.641 -0.660 1.170 0.00 0.00 N+0 HETATM 9 C UNK 0 6.697 0.412 1.209 0.00 0.00 C+0 HETATM 10 C UNK 0 5.671 0.140 2.215 0.00 0.00 C+0 HETATM 11 O UNK 0 5.796 0.830 3.297 0.00 0.00 O+0 HETATM 12 N UNK 0 4.595 -0.773 2.123 0.00 0.00 N+0 HETATM 13 C UNK 0 3.628 -0.894 1.053 0.00 0.00 C+0 HETATM 14 C UNK 0 3.750 -2.337 0.505 0.00 0.00 C+0 HETATM 15 C UNK 0 3.444 -3.307 1.602 0.00 0.00 C+0 HETATM 16 N UNK 0 4.493 -4.016 2.270 0.00 0.00 N+0 HETATM 17 O UNK 0 2.279 -3.561 1.997 0.00 0.00 O+0 HETATM 18 C UNK 0 2.264 -0.815 1.599 0.00 0.00 C+0 HETATM 19 O UNK 0 2.148 -0.684 2.852 0.00 0.00 O+0 HETATM 20 N UNK 0 1.044 -0.879 0.791 0.00 0.00 N+0 HETATM 21 C UNK 0 0.909 -0.145 -0.406 0.00 0.00 C+0 HETATM 22 C UNK 0 0.011 -0.651 -1.502 0.00 0.00 C+0 HETATM 23 O UNK 0 0.626 -0.493 -2.654 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.261 -1.199 -1.486 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.897 -2.442 -1.451 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.321 -2.450 -1.969 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.477 -3.615 -2.611 0.00 0.00 O+0 HETATM 28 N UNK 0 -4.406 -1.608 -1.942 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.486 -1.211 -1.101 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.299 -1.109 0.346 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.443 -0.164 0.672 0.00 0.00 O+0 HETATM 32 N UNK 0 -5.858 -1.821 1.424 0.00 0.00 N+0 HETATM 33 C UNK 0 -5.818 -3.176 1.748 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.214 -3.699 1.722 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.237 -3.045 1.991 0.00 0.00 O+0 HETATM 36 O UNK 0 -7.423 -5.052 1.363 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.145 -3.635 2.976 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.920 -3.718 4.098 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.424 -4.186 5.299 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.266 -4.258 6.433 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.114 -4.576 5.373 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.327 -4.491 4.249 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.003 -4.886 4.397 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.798 -4.032 3.039 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.866 -4.036 1.869 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.639 -2.991 0.962 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.978 -3.288 -0.203 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.521 -4.605 -0.451 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.735 -5.631 0.459 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.413 -5.337 1.615 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.593 -6.429 2.457 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.139 0.142 -1.594 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.575 -0.071 -2.849 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.850 -0.475 -3.096 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.925 -1.544 -4.133 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.938 -1.409 -5.208 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.282 -1.995 -4.768 0.00 0.00 C+0 HETATM 58 N UNK 0 -8.460 -2.254 -6.327 0.00 0.00 N+0 HETATM 59 C UNK 0 -9.105 -0.010 -5.689 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.672 0.160 -7.022 0.00 0.00 O+0 HETATM 61 C UNK 0 -8.441 1.014 -4.809 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.316 2.289 -4.977 0.00 0.00 C+0 HETATM 63 O UNK 0 -8.539 0.698 -3.492 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.196 1.297 -1.361 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.152 1.454 -2.210 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.118 2.379 -1.829 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.155 3.084 -0.665 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.183 2.968 0.170 0.00 0.00 C+0 HETATM 69 Cl UNK 0 -4.549 3.857 1.715 0.00 0.00 Cl+0 HETATM 70 C UNK 0 -5.234 2.031 -0.209 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.035 3.944 -0.275 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.736 3.260 -0.208 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.570 1.901 -0.175 0.00 0.00 C+0 HETATM 74 C UNK 0 0.744 1.375 -0.181 0.00 0.00 C+0 HETATM 75 C UNK 0 1.848 2.242 -0.187 0.00 0.00 C+0 HETATM 76 C UNK 0 1.623 3.598 -0.198 0.00 0.00 C+0 HETATM 77 C UNK 0 0.361 4.132 -0.217 0.00 0.00 C+0 HETATM 78 O UNK 0 0.125 5.498 -0.254 0.00 0.00 O+0 HETATM 79 C UNK 0 0.197 6.322 0.855 0.00 0.00 C+0 HETATM 80 O UNK 0 0.986 7.458 0.574 0.00 0.00 O+0 HETATM 81 C UNK 0 1.461 7.932 1.781 0.00 0.00 C+0 HETATM 82 C UNK 0 2.270 9.191 1.604 0.00 0.00 C+0 HETATM 83 O UNK 0 1.547 10.223 1.046 0.00 0.00 O+0 HETATM 84 C UNK 0 0.336 8.180 2.768 0.00 0.00 C+0 HETATM 85 O UNK 0 0.451 9.505 3.236 0.00 0.00 O+0 HETATM 86 C UNK 0 -1.007 8.063 2.111 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.995 8.004 3.117 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.183 6.868 1.232 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.767 7.234 -0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 2.658 4.644 -0.170 0.00 0.00 O+0 HETATM 91 C UNK 0 3.938 4.116 0.363 0.00 0.00 C+0 HETATM 92 C UNK 0 4.715 3.577 -0.620 0.00 0.00 C+0 HETATM 93 C UNK 0 5.958 2.911 -0.357 0.00 0.00 C+0 HETATM 94 C UNK 0 6.330 2.841 0.957 0.00 0.00 C+0 HETATM 95 C UNK 0 5.559 3.410 1.928 0.00 0.00 C+0 HETATM 96 C UNK 0 4.306 4.082 1.636 0.00 0.00 C+0 HETATM 97 Cl UNK 0 3.550 4.786 3.134 0.00 0.00 Cl+0 HETATM 98 C UNK 0 7.392 1.786 1.355 0.00 0.00 C+0 HETATM 99 O UNK 0 7.841 1.772 2.640 0.00 0.00 O+0 HETATM 100 N UNK 0 9.066 -3.330 0.869 0.00 0.00 N+0 HETATM 101 C UNK 0 9.732 -2.927 2.028 0.00 0.00 C+0 HETATM 102 C UNK 0 8.146 -4.425 0.977 0.00 0.00 C+0 HETATM 103 H UNK 0 13.188 -2.722 -0.626 0.00 0.00 H+0 HETATM 104 H UNK 0 12.789 -3.580 -2.141 0.00 0.00 H+0 HETATM 105 H UNK 0 12.316 -1.847 -2.010 0.00 0.00 H+0 HETATM 106 H UNK 0 11.279 -3.800 -0.003 0.00 0.00 H+0 HETATM 107 H UNK 0 11.238 -4.513 -2.673 0.00 0.00 H+0 HETATM 108 H UNK 0 9.982 -4.996 -1.541 0.00 0.00 H+0 HETATM 109 H UNK 0 9.732 -3.511 -2.596 0.00 0.00 H+0 HETATM 110 H UNK 0 10.113 -1.525 -1.728 0.00 0.00 H+0 HETATM 111 H UNK 0 10.732 -1.361 -0.069 0.00 0.00 H+0 HETATM 112 H UNK 0 8.385 -3.102 -1.053 0.00 0.00 H+0 HETATM 113 H UNK 0 8.150 -0.962 2.020 0.00 0.00 H+0 HETATM 114 H UNK 0 6.155 0.437 0.194 0.00 0.00 H+0 HETATM 115 H UNK 0 4.496 -1.454 2.950 0.00 0.00 H+0 HETATM 116 H UNK 0 3.847 -0.248 0.204 0.00 0.00 H+0 HETATM 117 H UNK 0 3.007 -2.506 -0.299 0.00 0.00 H+0 HETATM 118 H UNK 0 4.776 -2.543 0.159 0.00 0.00 H+0 HETATM 119 H UNK 0 4.800 -3.848 3.246 0.00 0.00 H+0 HETATM 120 H UNK 0 4.996 -4.773 1.740 0.00 0.00 H+0 HETATM 121 H UNK 0 0.302 -1.489 1.163 0.00 0.00 H+0 HETATM 122 H UNK 0 1.920 -0.393 -0.911 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.077 -0.402 -1.535 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.403 -3.061 -2.269 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.520 -1.081 -2.935 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.327 -1.961 -1.248 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.408 -1.206 2.112 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.294 -3.806 0.943 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.907 -5.434 0.571 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.975 -3.422 4.115 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.836 -4.609 7.285 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.714 -4.946 6.309 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.294 -4.787 3.717 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.848 -1.907 1.250 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.983 -4.829 -1.382 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.365 -6.611 0.218 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.253 -7.329 2.311 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.059 0.094 -0.982 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.449 -0.776 -2.198 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.920 -1.698 -4.626 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.184 -2.522 -3.594 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.803 -1.294 -4.130 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.844 -2.167 -5.701 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.130 -2.978 -4.279 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.622 -1.780 -6.748 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.181 -3.156 -5.915 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.219 0.197 -5.756 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.724 0.430 -6.933 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.451 1.341 -5.180 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.314 1.998 -4.557 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.868 3.144 -4.441 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.415 2.409 -6.053 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.871 1.041 -3.232 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.402 2.404 -2.688 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.969 2.122 0.628 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.462 1.204 0.037 0.00 0.00 H+0 HETATM 157 H UNK 0 2.912 1.839 -0.196 0.00 0.00 H+0 HETATM 158 H UNK 0 0.614 5.828 1.756 0.00 0.00 H+0 HETATM 159 H UNK 0 2.124 7.149 2.193 0.00 0.00 H+0 HETATM 160 H UNK 0 2.630 9.504 2.600 0.00 0.00 H+0 HETATM 161 H UNK 0 3.171 9.003 0.953 0.00 0.00 H+0 HETATM 162 H UNK 0 1.036 9.993 0.243 0.00 0.00 H+0 HETATM 163 H UNK 0 0.431 7.536 3.674 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.163 9.532 4.044 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.156 8.992 1.511 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.658 8.740 2.899 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.785 6.048 1.689 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.518 8.178 -0.189 0.00 0.00 H+0 HETATM 169 H UNK 0 4.598 3.581 -1.736 0.00 0.00 H+0 HETATM 170 H UNK 0 6.431 2.607 -1.341 0.00 0.00 H+0 HETATM 171 H UNK 0 5.672 3.540 3.026 0.00 0.00 H+0 HETATM 172 H UNK 0 8.244 1.735 0.661 0.00 0.00 H+0 HETATM 173 H UNK 0 8.365 2.572 2.852 0.00 0.00 H+0 HETATM 174 H UNK 0 9.101 -2.845 2.949 0.00 0.00 H+0 HETATM 175 H UNK 0 10.576 -3.659 2.233 0.00 0.00 H+0 HETATM 176 H UNK 0 10.247 -1.963 1.898 0.00 0.00 H+0 HETATM 177 H UNK 0 8.088 -4.733 2.057 0.00 0.00 H+0 HETATM 178 H UNK 0 8.474 -5.324 0.421 0.00 0.00 H+0 HETATM 179 H UNK 0 7.120 -4.095 0.707 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 1 3 4 106 CONECT 3 2 107 108 109 CONECT 4 2 5 110 111 CONECT 5 4 6 100 112 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 113 CONECT 9 8 10 98 114 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 115 CONECT 13 12 14 18 116 CONECT 14 13 15 117 118 CONECT 15 14 16 17 CONECT 16 15 119 120 CONECT 17 15 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 121 CONECT 21 20 22 74 122 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 123 CONECT 25 24 26 47 124 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 125 CONECT 29 28 30 52 126 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 127 CONECT 33 32 34 37 128 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 129 CONECT 37 33 38 44 CONECT 38 37 39 130 CONECT 39 38 40 41 CONECT 40 39 131 CONECT 41 39 42 132 CONECT 42 41 43 44 CONECT 43 42 133 CONECT 44 42 45 37 CONECT 45 44 46 50 CONECT 46 45 47 134 CONECT 47 46 48 25 CONECT 48 47 49 135 CONECT 49 48 50 136 CONECT 50 49 51 45 CONECT 51 50 137 CONECT 52 29 53 64 138 CONECT 53 52 54 CONECT 54 53 55 63 139 CONECT 55 54 56 140 141 CONECT 56 55 57 58 59 CONECT 57 56 142 143 144 CONECT 58 56 145 146 CONECT 59 56 60 61 147 CONECT 60 59 148 CONECT 61 59 62 63 149 CONECT 62 61 150 151 152 CONECT 63 61 54 CONECT 64 52 65 70 CONECT 65 64 66 153 CONECT 66 65 67 154 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 64 155 CONECT 71 67 72 CONECT 72 71 73 77 CONECT 73 72 74 156 CONECT 74 73 75 21 CONECT 75 74 76 157 CONECT 76 75 77 90 CONECT 77 76 78 72 CONECT 78 77 79 CONECT 79 78 80 88 158 CONECT 80 79 81 CONECT 81 80 82 84 159 CONECT 82 81 83 160 161 CONECT 83 82 162 CONECT 84 81 85 86 163 CONECT 85 84 164 CONECT 86 84 87 88 165 CONECT 87 86 166 CONECT 88 86 89 79 167 CONECT 89 88 168 CONECT 90 76 91 CONECT 91 90 92 96 CONECT 92 91 93 169 CONECT 93 92 94 170 CONECT 94 93 95 98 CONECT 95 94 96 171 CONECT 96 95 97 91 CONECT 97 96 CONECT 98 94 99 9 172 CONECT 99 98 173 CONECT 100 5 101 102 CONECT 101 100 174 175 176 CONECT 102 100 177 178 179 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 3 CONECT 108 3 CONECT 109 3 CONECT 110 4 CONECT 111 4 CONECT 112 5 CONECT 113 8 CONECT 114 9 CONECT 115 12 CONECT 116 13 CONECT 117 14 CONECT 118 14 CONECT 119 16 CONECT 120 16 CONECT 121 20 CONECT 122 21 CONECT 123 24 CONECT 124 25 CONECT 125 28 CONECT 126 29 CONECT 127 32 CONECT 128 33 CONECT 129 36 CONECT 130 38 CONECT 131 40 CONECT 132 41 CONECT 133 43 CONECT 134 46 CONECT 135 48 CONECT 136 49 CONECT 137 51 CONECT 138 52 CONECT 139 54 CONECT 140 55 CONECT 141 55 CONECT 142 57 CONECT 143 57 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 65 CONECT 154 66 CONECT 155 70 CONECT 156 73 CONECT 157 75 CONECT 158 79 CONECT 159 81 CONECT 160 82 CONECT 161 82 CONECT 162 83 CONECT 163 84 CONECT 164 85 CONECT 165 86 CONECT 166 87 CONECT 167 88 CONECT 168 89 CONECT 169 92 CONECT 170 93 CONECT 171 95 CONECT 172 98 CONECT 173 99 CONECT 174 101 CONECT 175 101 CONECT 176 101 CONECT 177 102 CONECT 178 102 CONECT 179 102 MASTER 0 0 0 0 0 0 0 0 179 0 376 0 END SMILES for NP0021090 (Chloro-orienticin E)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021090 (Chloro-orienticin E)InChI=1S/C67H77Cl2N9O24/c1-24(2)13-36(78(5)6)60(90)76-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(57(41)102-66-55(87)54(86)53(85)43(23-79)100-66)99-40-12-9-28(16-34(40)69)56(101-45-22-67(4,71)58(88)25(3)97-45)51-64(94)75-49(65(95)96)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)77-51)74-62(92)48(29)73-59(89)35(21-44(70)83)72-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-56,58,66,79-82,84-88H,13,21-23,71H2,1-6H3,(H2,70,83)(H,72,93)(H,73,89)(H,74,92)(H,75,94)(H,76,90)(H,77,91)(H,95,96)/t25-,35+,36-,43+,45-,47+,48-,49+,50-,51-,52-,53-,54+,55-,56-,58-,66-,67+/m1/s1 3D Structure for NP0021090 (Chloro-orienticin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C67H77Cl2N9O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1463.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1461.44585 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,18R,19R,22S,25R,28S,40S)-2-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-19-[(2R)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,18R,19R,22S,25R,28S,40S)-2-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-19-[(2R)-2-(dimethylamino)-4-methylpentanamido]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H](N(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC(Cl)=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@@H](OC5CC(C)(N)C(O)C(C)O5)C5NC(=O)C(NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1[C@H](NC5=O)C(O)=O)=C3OC1OC(CO)C(O)C(O)C1O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H77Cl2N9O24/c1-24(2)13-36(78(5)6)60(90)76-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(57(41)102-66-55(87)54(86)53(85)43(23-79)100-66)99-40-12-9-28(16-34(40)69)56(101-45-22-67(4,71)58(88)25(3)97-45)51-64(94)75-49(65(95)96)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)77-51)74-62(92)48(29)73-59(89)35(21-44(70)83)72-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-56,58,66,79-82,84-88H,13,21-23,71H2,1-6H3,(H2,70,83)(H,72,93)(H,73,89)(H,74,92)(H,75,94)(H,76,90)(H,77,91)(H,95,96)/t25?,35-,36+,43?,45?,47?,48+,49-,50+,51?,52+,53?,54?,55?,56+,58?,66?,67?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HAKVEOXLVAZZAL-YAZNNGBZSA-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 | NPA010871 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445194 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586113 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
