Showing NP-Card for Kanchanamycin D (NP0023259)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:22:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kanchanamycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kanchanamycin D is found in Streptomyces, Streptomyces olivaceus and Streptomyces olivaceus Tu 4018. Based on a literature review very few articles have been published on Kanchanamycin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023259 (Kanchanamycin D)
Mrv1652307042108173D
167168 0 0 0 0 999 V2000
-9.7816 -0.2461 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0775 0.5602 1.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2776 -0.1732 0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5513 0.8093 -0.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1774 2.0922 0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2317 2.5389 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8293 3.1531 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4609 2.9137 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 3.3305 -0.7227 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8271 4.5634 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5540 4.2694 0.7565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7168 4.6537 2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 4.9019 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6800 5.7805 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 3.8141 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 3.3188 -1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 4.2602 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5153 5.0820 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2288 6.4398 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 4.9593 1.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5270 6.3482 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 4.4325 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 4.0157 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3919 3.3037 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 2.3419 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 1.6081 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 1.5615 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 0.9960 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 0.0448 -0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9263 0.6689 -1.1320 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4747 1.5785 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9202 -0.2577 -1.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1239 0.5462 -2.3206 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8389 1.2649 -1.2259 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3377 0.2955 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6490 0.1702 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1225 -0.7979 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8407 -0.1342 2.2427 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0633 0.6327 1.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0061 -0.2553 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2392 0.2627 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1759 -0.5879 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5070 1.4874 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -1.0524 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6183 -2.2569 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -1.3763 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -1.3760 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -1.9037 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 -3.1191 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -3.3330 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -4.2840 -0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5195 -3.9223 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -5.0271 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5342 -5.2683 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5858 -6.6730 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -4.8008 0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1984 -3.4192 1.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2387 -2.9698 2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -3.2881 1.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7031 -3.3742 0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0555 -4.7559 0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1003 -5.5102 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 -4.9803 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -6.9347 -0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8590 -7.1030 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 -6.1205 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4338 -8.3564 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -2.6455 1.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4303 -1.5577 0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9091 -2.2586 -0.5837 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1336 -1.7162 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8693 -0.8318 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0864 -1.1048 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1029 -0.4345 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3823 -0.9153 1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4537 -0.9253 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1140 -0.9166 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4286 0.3309 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 0.4107 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2720 1.1186 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 1.9262 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1367 3.5110 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 4.1436 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1272 3.7876 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 2.0236 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5510 2.9642 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 3.4068 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 2.4255 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 5.3987 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 4.8168 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 3.1450 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 5.6287 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 5.5786 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 5.2474 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 6.6982 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 6.1482 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 2.9812 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 3.8590 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 4.8887 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 3.3492 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 4.7365 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 6.9097 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 4.3205 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 6.3196 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 6.9920 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 6.7464 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 4.3956 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 4.2128 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3268 3.5378 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 2.1022 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -0.4482 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 1.3119 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 2.3731 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 2.0359 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.9647 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 -0.9598 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -0.7633 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8269 -0.2361 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8498 1.1644 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7410 1.8078 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2612 2.0381 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6920 -0.3617 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3435 0.7931 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2819 -1.3776 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8136 -1.5427 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1594 -0.8460 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1839 0.6020 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5730 1.0447 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7059 1.4437 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7978 -1.2697 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5347 -1.4310 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5095 -0.3685 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 -0.5731 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 -2.3984 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -2.4879 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -3.1436 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -1.6226 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -0.9355 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -1.2995 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 -2.4288 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 -4.0401 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -3.9130 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -4.9635 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 -4.3488 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -4.3594 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.9401 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -4.9000 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -6.9129 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -4.8067 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -5.4962 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -2.6505 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -3.4556 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -2.3298 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -4.0994 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -2.9661 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 -7.2929 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -7.5637 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -9.1957 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -3.3179 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -2.1322 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 -0.8924 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0502 -3.3587 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 -2.1672 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6996 -2.5660 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6667 -1.3017 -3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5233 -1.9454 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9513 -0.2678 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 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 2 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 1 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 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
29 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
69 75 1 0 0 0 0
73 3 1 0 0 0 0
75 3 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 1 0 0 0
6 82 1 0 0 0 0
7 83 1 1 0 0 0
8 84 1 0 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 1 0 0 0
12 92 1 0 0 0 0
13 93 1 1 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 1 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 1 0 0 0
19102 1 0 0 0 0
20103 1 1 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 0 0 0 0
25110 1 0 0 0 0
29111 1 6 0 0 0
30112 1 1 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
33118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
40130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
44133 1 1 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 0 0 0 0
47138 1 0 0 0 0
48139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
50142 1 0 0 0 0
51143 1 1 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 1 0 0 0
55148 1 0 0 0 0
56149 1 0 0 0 0
56150 1 0 0 0 0
57151 1 6 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 6 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
67158 1 0 0 0 0
68159 1 0 0 0 0
68160 1 0 0 0 0
69161 1 6 0 0 0
70162 1 0 0 0 0
70163 1 0 0 0 0
71164 1 6 0 0 0
72165 1 0 0 0 0
73166 1 1 0 0 0
74167 1 0 0 0 0
M END
3D MOL for NP0023259 (Kanchanamycin D)
RDKit 3D
167168 0 0 0 0 0 0 0 0999 V2000
-9.7816 -0.2461 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0775 0.5602 1.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2776 -0.1732 0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5513 0.8093 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1774 2.0922 0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2317 2.5389 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8293 3.1531 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4609 2.9137 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 3.3305 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 4.5634 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 4.2694 0.7565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7168 4.6537 2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 4.9019 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6800 5.7805 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 3.8141 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 3.3188 -1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 4.2602 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 5.0820 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2288 6.4398 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 4.9593 1.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5270 6.3482 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 4.4325 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 4.0157 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3919 3.3037 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 2.3419 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 1.6081 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 1.5615 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 0.9960 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 0.0448 -0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9263 0.6689 -1.1320 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4747 1.5785 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9202 -0.2577 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1239 0.5462 -2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8389 1.2649 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3377 0.2955 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6490 0.1702 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1225 -0.7979 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8407 -0.1342 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0633 0.6327 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0061 -0.2553 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2392 0.2627 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1759 -0.5879 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5070 1.4874 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -1.0524 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6183 -2.2569 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -1.3763 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -1.3760 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -1.9037 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 -3.1191 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -3.3330 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -4.2840 -0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5195 -3.9223 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -5.0271 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -5.2683 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5858 -6.6730 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -4.8008 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -3.4192 1.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2387 -2.9698 2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -3.2881 1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 -3.3742 0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0555 -4.7559 0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1003 -5.5102 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 -4.9803 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -6.9347 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -7.1030 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 -6.1205 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4338 -8.3564 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -2.6455 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 -1.5577 0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9091 -2.2586 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1336 -1.7162 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8693 -0.8318 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0864 -1.1048 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1029 -0.4345 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3823 -0.9153 1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4537 -0.9253 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1140 -0.9166 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4286 0.3309 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 0.4107 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2720 1.1186 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 1.9262 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1367 3.5110 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 4.1436 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1272 3.7876 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 2.0236 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5510 2.9642 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 3.4068 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 2.4255 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 5.3987 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 4.8168 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 3.1450 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 5.6287 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 5.5786 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 5.2474 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 6.6982 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 6.1482 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 2.9812 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 3.8590 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 4.8887 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 3.3492 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 4.7365 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 6.9097 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 4.3205 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 6.3196 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 6.9920 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 6.7464 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 4.3956 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 4.2128 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3268 3.5378 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 2.1022 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -0.4482 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 1.3119 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 2.3731 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 2.0359 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.9647 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 -0.9598 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -0.7633 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8269 -0.2361 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8498 1.1644 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7410 1.8078 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2612 2.0381 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6920 -0.3617 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3435 0.7931 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2819 -1.3776 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8136 -1.5427 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1594 -0.8460 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1839 0.6020 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5730 1.0447 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7059 1.4437 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7978 -1.2697 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5347 -1.4310 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5095 -0.3685 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 -0.5731 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 -2.3984 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -2.4879 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -3.1436 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -1.6226 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -0.9355 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -1.2995 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 -2.4288 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 -4.0401 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -3.9130 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -4.9635 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 -4.3488 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -4.3594 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.9401 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -4.9000 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -6.9129 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -4.8067 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -5.4962 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -2.6505 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -3.4556 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -2.3298 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -4.0994 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -2.9661 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 -7.2929 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -7.5637 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -9.1957 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -3.3179 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -2.1322 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 -0.8924 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0502 -3.3587 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 -2.1672 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6996 -2.5660 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6667 -1.3017 -3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5233 -1.9454 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9513 -0.2678 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 1
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
29 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
60 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
69 75 1 0
73 3 1 0
75 3 1 0
1 76 1 0
1 77 1 0
1 78 1 0
4 79 1 0
4 80 1 0
5 81 1 1
6 82 1 0
7 83 1 1
8 84 1 0
8 85 1 0
8 86 1 0
9 87 1 0
9 88 1 0
10 89 1 0
10 90 1 0
11 91 1 1
12 92 1 0
13 93 1 1
14 94 1 0
14 95 1 0
14 96 1 0
15 97 1 1
16 98 1 0
17 99 1 0
17100 1 0
18101 1 1
19102 1 0
20103 1 1
21104 1 0
21105 1 0
21106 1 0
22107 1 0
23108 1 0
24109 1 0
25110 1 0
29111 1 6
30112 1 1
31113 1 0
31114 1 0
31115 1 0
32116 1 0
32117 1 0
33118 1 0
33119 1 0
34120 1 0
34121 1 0
35122 1 0
36123 1 0
37124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 0
39129 1 0
40130 1 0
42131 1 0
42132 1 0
44133 1 1
45134 1 0
45135 1 0
45136 1 0
46137 1 0
47138 1 0
48139 1 0
50140 1 0
50141 1 0
50142 1 0
51143 1 1
52144 1 0
53145 1 0
53146 1 0
54147 1 1
55148 1 0
56149 1 0
56150 1 0
57151 1 6
58152 1 0
59153 1 0
59154 1 0
60155 1 6
64156 1 0
64157 1 0
67158 1 0
68159 1 0
68160 1 0
69161 1 6
70162 1 0
70163 1 0
71164 1 6
72165 1 0
73166 1 1
74167 1 0
M END
3D SDF for NP0023259 (Kanchanamycin D)
Mrv1652307042108173D
167168 0 0 0 0 999 V2000
-9.7816 -0.2461 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0775 0.5602 1.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2776 -0.1732 0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5513 0.8093 -0.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1774 2.0922 0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2317 2.5389 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8293 3.1531 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4609 2.9137 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 3.3305 -0.7227 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8271 4.5634 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5540 4.2694 0.7565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7168 4.6537 2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 4.9019 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6800 5.7805 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 3.8141 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 3.3188 -1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 4.2602 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5153 5.0820 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2288 6.4398 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 4.9593 1.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5270 6.3482 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 4.4325 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 4.0157 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3919 3.3037 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 2.3419 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 1.6081 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 1.5615 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 0.9960 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 0.0448 -0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9263 0.6689 -1.1320 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4747 1.5785 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9202 -0.2577 -1.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1239 0.5462 -2.3206 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8389 1.2649 -1.2259 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3377 0.2955 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6490 0.1702 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1225 -0.7979 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8407 -0.1342 2.2427 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0633 0.6327 1.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0061 -0.2553 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2392 0.2627 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1759 -0.5879 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5070 1.4874 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -1.0524 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6183 -2.2569 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -1.3763 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -1.3760 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -1.9037 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 -3.1191 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -3.3330 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -4.2840 -0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5195 -3.9223 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -5.0271 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5342 -5.2683 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5858 -6.6730 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -4.8008 0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1984 -3.4192 1.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2387 -2.9698 2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -3.2881 1.8637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7031 -3.3742 0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0555 -4.7559 0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1003 -5.5102 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 -4.9803 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -6.9347 -0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8590 -7.1030 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 -6.1205 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4338 -8.3564 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -2.6455 1.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4303 -1.5577 0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9091 -2.2586 -0.5837 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1336 -1.7162 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8693 -0.8318 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0864 -1.1048 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1029 -0.4345 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3823 -0.9153 1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4537 -0.9253 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1140 -0.9166 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4286 0.3309 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 0.4107 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2720 1.1186 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 1.9262 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1367 3.5110 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 4.1436 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1272 3.7876 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 2.0236 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5510 2.9642 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 3.4068 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 2.4255 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 5.3987 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 4.8168 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 3.1450 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 5.6287 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 5.5786 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 5.2474 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 6.6982 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 6.1482 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 2.9812 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 3.8590 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 4.8887 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 3.3492 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 4.7365 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 6.9097 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 4.3205 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 6.3196 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 6.9920 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 6.7464 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 4.3956 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 4.2128 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3268 3.5378 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 2.1022 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -0.4482 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 1.3119 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 2.3731 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 2.0359 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.9647 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 -0.9598 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -0.7633 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8269 -0.2361 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8498 1.1644 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7410 1.8078 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2612 2.0381 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6920 -0.3617 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3435 0.7931 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2819 -1.3776 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8136 -1.5427 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1594 -0.8460 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1839 0.6020 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5730 1.0447 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7059 1.4437 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7978 -1.2697 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5347 -1.4310 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5095 -0.3685 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 -0.5731 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 -2.3984 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -2.4879 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -3.1436 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -1.6226 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -0.9355 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -1.2995 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 -2.4288 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 -4.0401 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -3.9130 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -4.9635 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 -4.3488 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -4.3594 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.9401 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -4.9000 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -6.9129 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -4.8067 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -5.4962 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -2.6505 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -3.4556 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -2.3298 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -4.0994 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -2.9661 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 -7.2929 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -7.5637 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -9.1957 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -3.3179 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -2.1322 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 -0.8924 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0502 -3.3587 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 -2.1672 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6996 -2.5660 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6667 -1.3017 -3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5233 -1.9454 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9513 -0.2678 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 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 2 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 1 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 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
29 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
69 75 1 0 0 0 0
73 3 1 0 0 0 0
75 3 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 1 0 0 0
6 82 1 0 0 0 0
7 83 1 1 0 0 0
8 84 1 0 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 1 0 0 0
12 92 1 0 0 0 0
13 93 1 1 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
14 96 1 0 0 0 0
15 97 1 1 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 1 0 0 0
19102 1 0 0 0 0
20103 1 1 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 0 0 0 0
25110 1 0 0 0 0
29111 1 6 0 0 0
30112 1 1 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
32116 1 0 0 0 0
32117 1 0 0 0 0
33118 1 0 0 0 0
33119 1 0 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
40130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
44133 1 1 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 0 0 0 0
47138 1 0 0 0 0
48139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
50142 1 0 0 0 0
51143 1 1 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 1 0 0 0
55148 1 0 0 0 0
56149 1 0 0 0 0
56150 1 0 0 0 0
57151 1 6 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 6 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
67158 1 0 0 0 0
68159 1 0 0 0 0
68160 1 0 0 0 0
69161 1 6 0 0 0
70162 1 0 0 0 0
70163 1 0 0 0 0
71164 1 6 0 0 0
72165 1 0 0 0 0
73166 1 1 0 0 0
74167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023259
> <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@@](OC([H])([H])[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(/[H])=C([H])\C(=O)O[C@@]([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([H])C(=O)N([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([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/C55H92N2O18/c1-33-17-13-14-21-50(68)74-52(36(4)18-12-10-8-9-11-15-24-57-54(56)71)37(5)20-16-19-34(2)44(61)27-40(59)25-39(58)26-41(73-51(69)31-49(66)67)28-42-29-47(64)53(70)55(72-7,75-42)32-48(65)35(3)22-23-43(60)38(6)46(63)30-45(33)62/h8-9,13-14,16-17,19-21,33,35-48,52-53,58-65,70H,10-12,15,18,22-32H2,1-7H3,(H,66,67)(H3,56,57,71)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,52+,53+,55+/m1/s1
> <INCHI_KEY>
OSYCGXNFXHMGMC-QWUNRXCDSA-N
> <FORMULA>
C55H92N2O18
> <MOLECULAR_WEIGHT>
1069.337
> <EXACT_MASS>
1068.63451413
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
116.72015265509123
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3R,5S,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31S,33S,34S,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.82
> <JCHEM_LOGP>
2.6054511846666686
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.309494458575
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599391614506942
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8521664290927937
> <JCHEM_POLAR_SURFACE_AREA>
345.55
> <JCHEM_REFRACTIVITY>
284.6457000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5S,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31S,33S,34S,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023259 (Kanchanamycin D)
RDKit 3D
167168 0 0 0 0 0 0 0 0999 V2000
-9.7816 -0.2461 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0775 0.5602 1.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2776 -0.1732 0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5513 0.8093 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1774 2.0922 0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2317 2.5389 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8293 3.1531 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4609 2.9137 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 3.3305 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 4.5634 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 4.2694 0.7565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7168 4.6537 2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 4.9019 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6800 5.7805 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 3.8141 -0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8451 3.3188 -1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 4.2602 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 5.0820 0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2288 6.4398 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 4.9593 1.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5270 6.3482 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 4.4325 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 4.0157 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3919 3.3037 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 2.3419 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 1.6081 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 1.5615 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 0.9960 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6980 0.0448 -0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9263 0.6689 -1.1320 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4747 1.5785 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9202 -0.2577 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1239 0.5462 -2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8389 1.2649 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3377 0.2955 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6490 0.1702 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1225 -0.7979 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8407 -0.1342 2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0633 0.6327 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0061 -0.2553 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2392 0.2627 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1759 -0.5879 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5070 1.4874 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -1.0524 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6183 -2.2569 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -1.3763 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -1.3760 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -1.9037 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 -3.1191 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -3.3330 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -4.2840 -0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5195 -3.9223 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -5.0271 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -5.2683 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5858 -6.6730 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -4.8008 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -3.4192 1.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2387 -2.9698 2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -3.2881 1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 -3.3742 0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0555 -4.7559 0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1003 -5.5102 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 -4.9803 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -6.9347 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -7.1030 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 -6.1205 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4338 -8.3564 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -2.6455 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 -1.5577 0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9091 -2.2586 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1336 -1.7162 -1.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8693 -0.8318 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0864 -1.1048 -0.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1029 -0.4345 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3823 -0.9153 1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4537 -0.9253 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1140 -0.9166 2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4286 0.3309 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 0.4107 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2720 1.1186 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 1.9262 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1367 3.5110 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2513 4.1436 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1272 3.7876 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 2.0236 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5510 2.9642 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 3.4068 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 2.4255 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 5.3987 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 4.8168 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4646 3.1450 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 5.6287 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 5.5786 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 5.2474 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 6.6982 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 6.1482 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 2.9812 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 3.8590 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 4.8887 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 3.3492 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 4.7365 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 6.9097 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 4.3205 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 6.3196 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 6.9920 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 6.7464 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 4.3956 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 4.2128 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3268 3.5378 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 2.1022 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -0.4482 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 1.3119 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 2.3731 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 2.0359 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.9647 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 -0.9598 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -0.7633 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8269 -0.2361 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8498 1.1644 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7410 1.8078 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2612 2.0381 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6920 -0.3617 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3435 0.7931 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2819 -1.3776 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8136 -1.5427 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1594 -0.8460 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1839 0.6020 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5730 1.0447 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7059 1.4437 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7978 -1.2697 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5347 -1.4310 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5095 -0.3685 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 -0.5731 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 -2.3984 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -2.4879 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -3.1436 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -1.6226 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -0.9355 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -1.2995 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 -2.4288 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 -4.0401 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -3.9130 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -4.9635 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 -4.3488 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 -4.3594 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.9401 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -4.9000 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -6.9129 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -4.8067 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -5.4962 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -2.6505 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -3.4556 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -2.3298 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -4.0994 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -2.9661 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 -7.2929 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -7.5637 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -9.1957 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -3.3179 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -2.1322 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 -0.8924 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0502 -3.3587 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 -2.1672 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6996 -2.5660 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6667 -1.3017 -3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5233 -1.9454 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9513 -0.2678 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 1
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
29 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
60 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
69 75 1 0
73 3 1 0
75 3 1 0
1 76 1 0
1 77 1 0
1 78 1 0
4 79 1 0
4 80 1 0
5 81 1 1
6 82 1 0
7 83 1 1
8 84 1 0
8 85 1 0
8 86 1 0
9 87 1 0
9 88 1 0
10 89 1 0
10 90 1 0
11 91 1 1
12 92 1 0
13 93 1 1
14 94 1 0
14 95 1 0
14 96 1 0
15 97 1 1
16 98 1 0
17 99 1 0
17100 1 0
18101 1 1
19102 1 0
20103 1 1
21104 1 0
21105 1 0
21106 1 0
22107 1 0
23108 1 0
24109 1 0
25110 1 0
29111 1 6
30112 1 1
31113 1 0
31114 1 0
31115 1 0
32116 1 0
32117 1 0
33118 1 0
33119 1 0
34120 1 0
34121 1 0
35122 1 0
36123 1 0
37124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 0
39129 1 0
40130 1 0
42131 1 0
42132 1 0
44133 1 1
45134 1 0
45135 1 0
45136 1 0
46137 1 0
47138 1 0
48139 1 0
50140 1 0
50141 1 0
50142 1 0
51143 1 1
52144 1 0
53145 1 0
53146 1 0
54147 1 1
55148 1 0
56149 1 0
56150 1 0
57151 1 6
58152 1 0
59153 1 0
59154 1 0
60155 1 6
64156 1 0
64157 1 0
67158 1 0
68159 1 0
68160 1 0
69161 1 6
70162 1 0
70163 1 0
71164 1 6
72165 1 0
73166 1 1
74167 1 0
M END
PDB for NP0023259 (Kanchanamycin D)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 -9.782 -0.246 2.323 0.00 0.00 C+0 HETATM 2 O UNK 0 -9.078 0.560 1.472 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.278 -0.173 0.625 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.551 0.809 -0.277 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.177 2.092 0.459 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.232 2.539 1.230 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.829 3.153 -0.543 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.461 2.914 -1.904 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.338 3.330 -0.723 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.827 4.563 0.035 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.554 4.269 0.757 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.717 4.654 2.107 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.333 4.902 0.139 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.680 5.781 -1.045 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.396 3.814 -0.274 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.845 3.319 -1.507 0.00 0.00 O+0 HETATM 17 C UNK 0 0.033 4.260 -0.423 0.00 0.00 C+0 HETATM 18 C UNK 0 0.515 5.082 0.732 0.00 0.00 C+0 HETATM 19 O UNK 0 0.229 6.440 0.478 0.00 0.00 O+0 HETATM 20 C UNK 0 1.956 4.959 1.051 0.00 0.00 C+0 HETATM 21 C UNK 0 2.527 6.348 1.378 0.00 0.00 C+0 HETATM 22 C UNK 0 2.772 4.433 -0.088 0.00 0.00 C+0 HETATM 23 C UNK 0 4.015 4.016 0.094 0.00 0.00 C+0 HETATM 24 C UNK 0 4.392 3.304 1.306 0.00 0.00 C+0 HETATM 25 C UNK 0 3.642 2.342 1.810 0.00 0.00 C+0 HETATM 26 C UNK 0 2.614 1.608 1.074 0.00 0.00 C+0 HETATM 27 O UNK 0 1.462 1.562 1.677 0.00 0.00 O+0 HETATM 28 O UNK 0 2.757 0.996 -0.140 0.00 0.00 O+0 HETATM 29 C UNK 0 3.698 0.045 -0.593 0.00 0.00 C+0 HETATM 30 C UNK 0 4.926 0.669 -1.132 0.00 0.00 C+0 HETATM 31 C UNK 0 4.475 1.579 -2.305 0.00 0.00 C+0 HETATM 32 C UNK 0 5.920 -0.258 -1.792 0.00 0.00 C+0 HETATM 33 C UNK 0 7.124 0.546 -2.321 0.00 0.00 C+0 HETATM 34 C UNK 0 7.839 1.265 -1.226 0.00 0.00 C+0 HETATM 35 C UNK 0 8.338 0.296 -0.207 0.00 0.00 C+0 HETATM 36 C UNK 0 9.649 0.170 0.091 0.00 0.00 C+0 HETATM 37 C UNK 0 10.123 -0.798 1.105 0.00 0.00 C+0 HETATM 38 C UNK 0 10.841 -0.134 2.243 0.00 0.00 C+0 HETATM 39 C UNK 0 12.063 0.633 1.801 0.00 0.00 C+0 HETATM 40 N UNK 0 13.006 -0.255 1.157 0.00 0.00 N+0 HETATM 41 C UNK 0 14.239 0.263 0.663 0.00 0.00 C+0 HETATM 42 N UNK 0 15.176 -0.588 0.030 0.00 0.00 N+0 HETATM 43 O UNK 0 14.507 1.487 0.787 0.00 0.00 O+0 HETATM 44 C UNK 0 3.889 -1.052 0.417 0.00 0.00 C+0 HETATM 45 C UNK 0 4.618 -2.257 -0.016 0.00 0.00 C+0 HETATM 46 C UNK 0 2.590 -1.376 1.101 0.00 0.00 C+0 HETATM 47 C UNK 0 1.437 -1.376 0.462 0.00 0.00 C+0 HETATM 48 C UNK 0 1.311 -1.904 -0.874 0.00 0.00 C+0 HETATM 49 C UNK 0 1.686 -3.119 -1.208 0.00 0.00 C+0 HETATM 50 C UNK 0 2.277 -3.333 -2.557 0.00 0.00 C+0 HETATM 51 C UNK 0 1.533 -4.284 -0.294 0.00 0.00 C+0 HETATM 52 O UNK 0 1.520 -3.922 1.043 0.00 0.00 O+0 HETATM 53 C UNK 0 0.242 -5.027 -0.562 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.534 -5.268 0.707 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.586 -6.673 0.868 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.963 -4.801 0.631 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.198 -3.419 1.142 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.239 -2.970 2.047 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.531 -3.288 1.864 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.703 -3.374 0.893 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.056 -4.756 0.852 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.100 -5.510 -0.291 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.819 -4.980 -1.386 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.483 -6.935 -0.188 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.859 -7.103 -0.683 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.498 -6.120 -1.095 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.434 -8.356 -0.686 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.847 -2.646 1.556 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.430 -1.558 0.638 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.909 -2.259 -0.584 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.134 -1.716 -1.229 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.869 -0.832 -2.263 0.00 0.00 O+0 HETATM 73 C UNK 0 -9.086 -1.105 -0.212 0.00 0.00 C+0 HETATM 74 O UNK 0 -10.103 -0.435 -0.845 0.00 0.00 O+0 HETATM 75 O UNK 0 -7.382 -0.915 1.389 0.00 0.00 O+0 HETATM 76 H UNK 0 -10.454 -0.925 1.787 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.114 -0.917 2.937 0.00 0.00 H+0 HETATM 78 H UNK 0 -10.429 0.331 3.033 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.645 0.411 -0.727 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.272 1.119 -1.060 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.245 1.926 1.074 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.137 3.511 1.343 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.251 4.144 -0.200 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.127 3.788 -2.536 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.045 2.024 -2.413 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.551 2.964 -1.881 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.096 3.407 -1.804 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.843 2.426 -0.350 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.785 5.399 -0.664 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.654 4.817 0.761 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.465 3.145 0.804 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.906 5.629 2.123 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.898 5.579 0.914 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.152 5.247 -1.869 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.209 6.698 -0.716 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.697 6.148 -1.450 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.392 2.981 0.474 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.485 3.859 -2.237 0.00 0.00 H+0 HETATM 99 H UNK 0 0.078 4.889 -1.337 0.00 0.00 H+0 HETATM 100 H UNK 0 0.642 3.349 -0.594 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.063 4.737 1.640 0.00 0.00 H+0 HETATM 102 H UNK 0 0.075 6.910 1.339 0.00 0.00 H+0 HETATM 103 H UNK 0 2.163 4.321 1.921 0.00 0.00 H+0 HETATM 104 H UNK 0 3.628 6.320 1.440 0.00 0.00 H+0 HETATM 105 H UNK 0 2.243 6.992 0.520 0.00 0.00 H+0 HETATM 106 H UNK 0 2.043 6.746 2.293 0.00 0.00 H+0 HETATM 107 H UNK 0 2.333 4.396 -1.075 0.00 0.00 H+0 HETATM 108 H UNK 0 4.756 4.213 -0.670 0.00 0.00 H+0 HETATM 109 H UNK 0 5.327 3.538 1.841 0.00 0.00 H+0 HETATM 110 H UNK 0 3.834 2.102 2.877 0.00 0.00 H+0 HETATM 111 H UNK 0 3.194 -0.448 -1.480 0.00 0.00 H+0 HETATM 112 H UNK 0 5.434 1.312 -0.401 0.00 0.00 H+0 HETATM 113 H UNK 0 5.199 2.373 -2.471 0.00 0.00 H+0 HETATM 114 H UNK 0 3.526 2.036 -1.959 0.00 0.00 H+0 HETATM 115 H UNK 0 4.224 0.965 -3.182 0.00 0.00 H+0 HETATM 116 H UNK 0 6.415 -0.960 -1.080 0.00 0.00 H+0 HETATM 117 H UNK 0 5.492 -0.763 -2.670 0.00 0.00 H+0 HETATM 118 H UNK 0 7.827 -0.236 -2.707 0.00 0.00 H+0 HETATM 119 H UNK 0 6.850 1.164 -3.172 0.00 0.00 H+0 HETATM 120 H UNK 0 8.741 1.808 -1.623 0.00 0.00 H+0 HETATM 121 H UNK 0 7.261 2.038 -0.701 0.00 0.00 H+0 HETATM 122 H UNK 0 7.692 -0.362 0.357 0.00 0.00 H+0 HETATM 123 H UNK 0 10.344 0.793 -0.427 0.00 0.00 H+0 HETATM 124 H UNK 0 9.282 -1.378 1.542 0.00 0.00 H+0 HETATM 125 H UNK 0 10.814 -1.543 0.648 0.00 0.00 H+0 HETATM 126 H UNK 0 11.159 -0.846 3.023 0.00 0.00 H+0 HETATM 127 H UNK 0 10.184 0.602 2.752 0.00 0.00 H+0 HETATM 128 H UNK 0 12.573 1.045 2.692 0.00 0.00 H+0 HETATM 129 H UNK 0 11.706 1.444 1.120 0.00 0.00 H+0 HETATM 130 H UNK 0 12.798 -1.270 1.049 0.00 0.00 H+0 HETATM 131 H UNK 0 15.535 -1.431 0.512 0.00 0.00 H+0 HETATM 132 H UNK 0 15.509 -0.369 -0.928 0.00 0.00 H+0 HETATM 133 H UNK 0 4.492 -0.573 1.231 0.00 0.00 H+0 HETATM 134 H UNK 0 5.622 -2.398 0.499 0.00 0.00 H+0 HETATM 135 H UNK 0 4.654 -2.488 -1.075 0.00 0.00 H+0 HETATM 136 H UNK 0 4.052 -3.144 0.438 0.00 0.00 H+0 HETATM 137 H UNK 0 2.556 -1.623 2.159 0.00 0.00 H+0 HETATM 138 H UNK 0 0.561 -0.936 0.991 0.00 0.00 H+0 HETATM 139 H UNK 0 0.862 -1.300 -1.681 0.00 0.00 H+0 HETATM 140 H UNK 0 2.524 -2.429 -3.102 0.00 0.00 H+0 HETATM 141 H UNK 0 1.630 -4.040 -3.115 0.00 0.00 H+0 HETATM 142 H UNK 0 3.231 -3.913 -2.373 0.00 0.00 H+0 HETATM 143 H UNK 0 2.364 -4.963 -0.462 0.00 0.00 H+0 HETATM 144 H UNK 0 2.255 -4.349 1.556 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.371 -4.359 -1.214 0.00 0.00 H+0 HETATM 146 H UNK 0 0.457 -5.940 -1.121 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.024 -4.900 1.621 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.119 -6.913 1.669 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.239 -4.807 -0.457 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.624 -5.496 1.216 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.226 -2.651 0.314 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.255 -3.456 2.898 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.522 -2.330 2.407 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.594 -4.099 2.602 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.467 -2.966 -0.092 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.408 -7.293 0.860 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.805 -7.564 -0.803 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.894 -9.196 -0.470 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.699 -3.318 1.777 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.559 -2.132 2.491 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.542 -0.892 0.423 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.050 -3.359 -0.422 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.082 -2.167 -1.351 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.700 -2.566 -1.715 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.667 -1.302 -3.088 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.523 -1.945 0.381 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.951 -0.268 -1.798 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 CONECT 3 2 4 73 75 CONECT 4 3 5 79 80 CONECT 5 4 6 7 81 CONECT 6 5 82 CONECT 7 5 8 9 83 CONECT 8 7 84 85 86 CONECT 9 7 10 87 88 CONECT 10 9 11 89 90 CONECT 11 10 12 13 91 CONECT 12 11 92 CONECT 13 11 14 15 93 CONECT 14 13 94 95 96 CONECT 15 13 16 17 97 CONECT 16 15 98 CONECT 17 15 18 99 100 CONECT 18 17 19 20 101 CONECT 19 18 102 CONECT 20 18 21 22 103 CONECT 21 20 104 105 106 CONECT 22 20 23 107 CONECT 23 22 24 108 CONECT 24 23 25 109 CONECT 25 24 26 110 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 44 111 CONECT 30 29 31 32 112 CONECT 31 30 113 114 115 CONECT 32 30 33 116 117 CONECT 33 32 34 118 119 CONECT 34 33 35 120 121 CONECT 35 34 36 122 CONECT 36 35 37 123 CONECT 37 36 38 124 125 CONECT 38 37 39 126 127 CONECT 39 38 40 128 129 CONECT 40 39 41 130 CONECT 41 40 42 43 CONECT 42 41 131 132 CONECT 43 41 CONECT 44 29 45 46 133 CONECT 45 44 134 135 136 CONECT 46 44 47 137 CONECT 47 46 48 138 CONECT 48 47 49 139 CONECT 49 48 50 51 CONECT 50 49 140 141 142 CONECT 51 49 52 53 143 CONECT 52 51 144 CONECT 53 51 54 145 146 CONECT 54 53 55 56 147 CONECT 55 54 148 CONECT 56 54 57 149 150 CONECT 57 56 58 59 151 CONECT 58 57 152 CONECT 59 57 60 153 154 CONECT 60 59 61 68 155 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 156 157 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 158 CONECT 68 60 69 159 160 CONECT 69 68 70 75 161 CONECT 70 69 71 162 163 CONECT 71 70 72 73 164 CONECT 72 71 165 CONECT 73 71 74 3 166 CONECT 74 73 167 CONECT 75 69 3 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 4 CONECT 80 4 CONECT 81 5 CONECT 82 6 CONECT 83 7 CONECT 84 8 CONECT 85 8 CONECT 86 8 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 11 CONECT 92 12 CONECT 93 13 CONECT 94 14 CONECT 95 14 CONECT 96 14 CONECT 97 15 CONECT 98 16 CONECT 99 17 CONECT 100 17 CONECT 101 18 CONECT 102 19 CONECT 103 20 CONECT 104 21 CONECT 105 21 CONECT 106 21 CONECT 107 22 CONECT 108 23 CONECT 109 24 CONECT 110 25 CONECT 111 29 CONECT 112 30 CONECT 113 31 CONECT 114 31 CONECT 115 31 CONECT 116 32 CONECT 117 32 CONECT 118 33 CONECT 119 33 CONECT 120 34 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 39 CONECT 130 40 CONECT 131 42 CONECT 132 42 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 47 CONECT 139 48 CONECT 140 50 CONECT 141 50 CONECT 142 50 CONECT 143 51 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 54 CONECT 148 55 CONECT 149 56 CONECT 150 56 CONECT 151 57 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 64 CONECT 157 64 CONECT 158 67 CONECT 159 68 CONECT 160 68 CONECT 161 69 CONECT 162 70 CONECT 163 70 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 74 MASTER 0 0 0 0 0 0 0 0 167 0 336 0 END SMILES for NP0023259 (Kanchanamycin D)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]2([H])O[C@@](OC([H])([H])[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(/[H])=C([H])\C(=O)O[C@@]([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([H])C(=O)N([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([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 NP0023259 (Kanchanamycin D)InChI=1S/C55H92N2O18/c1-33-17-13-14-21-50(68)74-52(36(4)18-12-10-8-9-11-15-24-57-54(56)71)37(5)20-16-19-34(2)44(61)27-40(59)25-39(58)26-41(73-51(69)31-49(66)67)28-42-29-47(64)53(70)55(72-7,75-42)32-48(65)35(3)22-23-43(60)38(6)46(63)30-45(33)62/h8-9,13-14,16-17,19-21,33,35-48,52-53,58-65,70H,10-12,15,18,22-32H2,1-7H3,(H,66,67)(H3,56,57,71)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,52+,53+,55+/m1/s1 3D Structure for NP0023259 (Kanchanamycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H92N2O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1069.3370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1068.63451 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3R,5S,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31S,33S,34S,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,3R,5S,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22R,23S,25S,26S,27S,30R,31S,33S,34S,35S)-15-[(2R,6E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC12CC(O)C(C)CCC(O)C(C)C(O)CC(O)C(C)\C=C/C=C\C(=O)OC(C(C)CCC\C=C\CCCNC(N)=O)C(C)\C=C/C=C(C)\C(O)CC(O)CC(O)CC(CC(CC(O)C1O)O2)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H92N2O18/c1-33-17-13-14-21-50(68)74-52(36(4)18-12-10-8-9-11-15-24-57-54(56)71)37(5)20-16-19-34(2)44(61)27-40(59)25-39(58)26-41(73-51(69)31-49(66)67)28-42-29-47(64)53(70)55(72-7,75-42)32-48(65)35(3)22-23-43(60)38(6)46(63)30-45(33)62/h8-9,13-14,16-17,19-21,33,35-48,52-53,58-65,70H,10-12,15,18,22-32H2,1-7H3,(H,66,67)(H3,56,57,71)/b9-8+,17-13-,20-16-,21-14-,34-19- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OSYCGXNFXHMGMC-QWUNRXCDSA-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 | NPA008553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00016250 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101997519 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
