Showing NP-Card for Chattamycin B (NP0013584)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:54:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013584 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chattamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chattamycin B is found in Streptomyces and Streptomyces chattanoogensis. Chattamycin B was first documented in 2015 (PMID: 25511454). Based on a literature review very few articles have been published on 4a,6,8,12b-tetrahydroxy-1-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-9-(5-hydroxy-4-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)-3-methyl-7,12-dioxo-1,4,4a,5,6,6a,7,12,12a,12b-decahydrotetraphen-5-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013584 (Chattamycin B)
Mrv1652307042106583D
153161 0 0 0 0 999 V2000
-15.6405 -2.8282 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2584 -1.9318 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4936 -0.8931 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1157 -0.8766 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4068 0.4298 -0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1611 0.1806 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0888 0.6228 -0.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2894 -0.5973 -0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1866 -0.8231 0.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9341 -0.4631 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 -1.3595 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2495 -1.2239 -1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7325 -0.1650 -2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 -1.1467 -1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3208 -0.0499 -0.7076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0925 -0.1550 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 0.9676 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0806 0.7609 -0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4500 -0.6562 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9438 -0.7175 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 -0.1421 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -0.3610 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1425 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.7362 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -1.5373 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -2.1489 -1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -2.4162 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 -3.4285 -2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 -1.7357 -1.9086 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8232 -0.4569 -2.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4371 -0.3305 -2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 0.7613 -1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 1.9685 -2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 2.9523 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 4.1798 -2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 2.7938 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 0.6525 -1.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4565 0.8774 -2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9990 1.8127 -0.5196 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9245 1.5920 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4077 2.5930 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 0.4329 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8980 -0.5765 0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2450 -0.2637 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 -1.2258 0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9528 -1.6686 -0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4268 -1.6925 -0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6233 -2.4340 0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4982 -3.4914 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8793 -0.2540 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0794 -0.2314 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7408 0.4198 0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0516 1.6494 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0234 -0.4923 1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0410 -0.6863 -0.8164 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8557 -1.3441 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8697 -1.6227 -0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0993 -1.4667 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -1.5867 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -0.9850 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 -0.1617 2.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2287 -0.0117 3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 1.1980 1.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1573 2.0908 1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 0.0021 0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -1.1113 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4345 -1.2452 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5356 -0.2244 1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2483 1.1409 1.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2835 1.8413 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3683 1.7072 0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8236 2.6073 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1503 1.2845 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3186 1.6029 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1000 2.0203 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2218 0.4049 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1778 0.6363 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2373 -3.6519 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7536 -3.1513 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2787 -2.2882 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3984 -1.0513 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2348 -1.0126 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4980 -1.7142 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2425 0.9571 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4824 1.1073 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9893 -0.5282 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9465 -1.5159 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1318 -1.9357 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 -2.4189 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -2.1528 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 0.5583 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -1.0427 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -2.1446 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 0.9439 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 1.9037 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 0.8341 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 1.5260 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -1.3570 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 0.4875 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 0.0874 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 -2.7258 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 -2.4470 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -0.5153 -3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 0.5184 -3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 0.8663 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 4.5918 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 3.9959 -3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 5.0025 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 0.8216 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3055 2.6725 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 2.2670 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 2.1710 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0312 3.5115 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 2.8051 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3323 0.2382 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9255 -1.5341 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6873 -2.0772 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7487 -0.9892 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6011 -2.6630 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9864 -2.1210 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6454 -4.0615 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9874 -4.0747 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4296 -3.0046 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9675 0.1829 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9960 0.2872 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9983 0.6884 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0624 2.0376 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9401 1.4674 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3473 2.4720 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1327 -2.2220 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3625 -2.6649 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 -0.6796 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 0.7589 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 0.4353 4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.9875 4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 1.5966 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 2.9345 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 -2.0019 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 -1.7987 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -0.2912 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 -1.8868 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 1.1648 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7036 1.2246 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8726 2.7843 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 2.1396 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0920 2.2916 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1632 3.5348 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7940 2.4251 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0839 1.1243 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0290 2.5943 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2713 2.7079 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8133 0.3898 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6230 1.5176 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 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
24 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
43 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
19 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
15 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
9 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
5 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 3 1 0 0 0 0
71 7 1 0 0 0 0
66 11 1 0 0 0 0
63 17 1 0 0 0 0
25 20 1 0 0 0 0
57 29 1 0 0 0 0
58 23 1 0 0 0 0
55 37 1 0 0 0 0
54 45 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 6 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 1 0 0 0
11 89 1 1 0 0 0
12 90 1 6 0 0 0
13 91 1 0 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 6 0 0 0
17 95 1 6 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 6 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
26101 1 0 0 0 0
29102 1 6 0 0 0
30103 1 6 0 0 0
31104 1 0 0 0 0
32105 1 1 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
35108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
41112 1 0 0 0 0
41113 1 0 0 0 0
41114 1 0 0 0 0
42115 1 0 0 0 0
43116 1 1 0 0 0
45117 1 1 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
47120 1 6 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 6 0 0 0
51125 1 0 0 0 0
52126 1 6 0 0 0
53127 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
56130 1 0 0 0 0
57131 1 1 0 0 0
61132 1 1 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
63136 1 1 0 0 0
64137 1 0 0 0 0
66138 1 6 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
69142 1 6 0 0 0
70143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 1 0 0 0
72147 1 0 0 0 0
74148 1 1 0 0 0
75149 1 0 0 0 0
75150 1 0 0 0 0
75151 1 0 0 0 0
76152 1 6 0 0 0
77153 1 0 0 0 0
M END
3D MOL for NP0013584 (Chattamycin B)
RDKit 3D
153161 0 0 0 0 0 0 0 0999 V2000
-15.6405 -2.8282 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2584 -1.9318 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4936 -0.8931 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1157 -0.8766 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4068 0.4298 -0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1611 0.1806 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0888 0.6228 -0.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2894 -0.5973 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1866 -0.8231 0.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9341 -0.4631 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 -1.3595 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2495 -1.2239 -1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7325 -0.1650 -2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 -1.1467 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 -0.0499 -0.7076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0925 -0.1550 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 0.9676 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0806 0.7609 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 -0.6562 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9438 -0.7175 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 -0.1421 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -0.3610 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1425 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.7362 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -1.5373 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -2.1489 -1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -2.4162 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 -3.4285 -2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 -1.7357 -1.9086 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8232 -0.4569 -2.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4371 -0.3305 -2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 0.7613 -1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 1.9685 -2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 2.9523 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 4.1798 -2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 2.7938 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 0.6525 -1.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4565 0.8774 -2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9990 1.8127 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 1.5920 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4077 2.5930 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 0.4329 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8980 -0.5765 0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2450 -0.2637 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 -1.2258 0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9528 -1.6686 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4268 -1.6925 -0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6233 -2.4340 0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4982 -3.4914 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8793 -0.2540 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0794 -0.2314 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7408 0.4198 0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0516 1.6494 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0234 -0.4923 1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0410 -0.6863 -0.8164 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8557 -1.3441 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8697 -1.6227 -0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0993 -1.4667 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -1.5867 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -0.9850 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 -0.1617 2.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2287 -0.0117 3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 1.1980 1.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1573 2.0908 1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 0.0021 0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -1.1113 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4345 -1.2452 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5356 -0.2244 1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2483 1.1409 1.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2835 1.8413 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3683 1.7072 0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8236 2.6073 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1503 1.2845 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3186 1.6029 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1000 2.0203 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2218 0.4049 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1778 0.6363 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2373 -3.6519 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7536 -3.1513 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2787 -2.2882 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3984 -1.0513 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2348 -1.0126 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4980 -1.7142 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2425 0.9571 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4824 1.1073 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9893 -0.5282 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9465 -1.5159 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1318 -1.9357 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 -2.4189 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -2.1528 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 0.5583 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -1.0427 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -2.1446 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 0.9439 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 1.9037 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 0.8341 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 1.5260 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -1.3570 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 0.4875 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 0.0874 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 -2.7258 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 -2.4470 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -0.5153 -3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 0.5184 -3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 0.8663 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 4.5918 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 3.9959 -3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 5.0025 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 0.8216 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3055 2.6725 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 2.2670 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 2.1710 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0312 3.5115 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 2.8051 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3323 0.2382 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9255 -1.5341 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6873 -2.0772 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7487 -0.9892 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6011 -2.6630 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9864 -2.1210 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6454 -4.0615 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9874 -4.0747 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4296 -3.0046 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9675 0.1829 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9960 0.2872 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9983 0.6884 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0624 2.0376 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9401 1.4674 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3473 2.4720 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1327 -2.2220 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3625 -2.6649 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 -0.6796 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 0.7589 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 0.4353 4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.9875 4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 1.5966 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 2.9345 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 -2.0019 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 -1.7987 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -0.2912 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 -1.8868 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 1.1648 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7036 1.2246 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8726 2.7843 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 2.1396 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0920 2.2916 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1632 3.5348 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7940 2.4251 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0839 1.1243 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0290 2.5943 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2713 2.7079 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8133 0.3898 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6230 1.5176 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
24 27 1 0
27 28 2 0
27 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
34 36 2 0
32 37 1 0
37 38 1 6
37 39 1 0
39 40 1 0
40 41 1 0
40 42 2 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
43 55 1 0
55 56 1 6
55 57 1 0
57 58 1 0
58 59 2 0
19 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
15 65 1 0
65 66 1 0
66 67 1 0
9 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
5 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 3 1 0
71 7 1 0
66 11 1 0
63 17 1 0
25 20 1 0
57 29 1 0
58 23 1 0
55 37 1 0
54 45 1 0
1 78 1 0
1 79 1 0
1 80 1 0
3 81 1 1
4 82 1 0
4 83 1 0
5 84 1 6
7 85 1 6
8 86 1 0
8 87 1 0
9 88 1 1
11 89 1 1
12 90 1 6
13 91 1 0
14 92 1 0
14 93 1 0
15 94 1 6
17 95 1 6
18 96 1 0
18 97 1 0
19 98 1 6
21 99 1 0
22100 1 0
26101 1 0
29102 1 6
30103 1 6
31104 1 0
32105 1 1
35106 1 0
35107 1 0
35108 1 0
38109 1 0
39110 1 0
39111 1 0
41112 1 0
41113 1 0
41114 1 0
42115 1 0
43116 1 1
45117 1 1
46118 1 0
46119 1 0
47120 1 6
49121 1 0
49122 1 0
49123 1 0
50124 1 6
51125 1 0
52126 1 6
53127 1 0
53128 1 0
53129 1 0
56130 1 0
57131 1 1
61132 1 1
62133 1 0
62134 1 0
62135 1 0
63136 1 1
64137 1 0
66138 1 6
67139 1 0
67140 1 0
67141 1 0
69142 1 6
70143 1 0
70144 1 0
70145 1 0
71146 1 1
72147 1 0
74148 1 1
75149 1 0
75150 1 0
75151 1 0
76152 1 6
77153 1 0
M END
3D SDF for NP0013584 (Chattamycin B)
Mrv1652307042106583D
153161 0 0 0 0 999 V2000
-15.6405 -2.8282 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2584 -1.9318 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4936 -0.8931 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1157 -0.8766 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4068 0.4298 -0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1611 0.1806 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0888 0.6228 -0.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2894 -0.5973 -0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1866 -0.8231 0.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9341 -0.4631 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 -1.3595 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2495 -1.2239 -1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7325 -0.1650 -2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 -1.1467 -1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3208 -0.0499 -0.7076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0925 -0.1550 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 0.9676 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0806 0.7609 -0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4500 -0.6562 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9438 -0.7175 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 -0.1421 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -0.3610 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1425 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.7362 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -1.5373 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -2.1489 -1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -2.4162 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 -3.4285 -2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 -1.7357 -1.9086 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8232 -0.4569 -2.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4371 -0.3305 -2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 0.7613 -1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 1.9685 -2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 2.9523 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 4.1798 -2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 2.7938 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 0.6525 -1.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4565 0.8774 -2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9990 1.8127 -0.5196 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9245 1.5920 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4077 2.5930 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 0.4329 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8980 -0.5765 0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2450 -0.2637 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 -1.2258 0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9528 -1.6686 -0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4268 -1.6925 -0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6233 -2.4340 0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4982 -3.4914 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8793 -0.2540 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0794 -0.2314 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7408 0.4198 0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0516 1.6494 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0234 -0.4923 1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0410 -0.6863 -0.8164 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8557 -1.3441 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8697 -1.6227 -0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0993 -1.4667 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -1.5867 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -0.9850 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 -0.1617 2.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2287 -0.0117 3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 1.1980 1.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1573 2.0908 1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 0.0021 0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -1.1113 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4345 -1.2452 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5356 -0.2244 1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2483 1.1409 1.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2835 1.8413 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3683 1.7072 0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8236 2.6073 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1503 1.2845 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3186 1.6029 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1000 2.0203 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2218 0.4049 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1778 0.6363 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2373 -3.6519 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7536 -3.1513 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2787 -2.2882 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3984 -1.0513 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2348 -1.0126 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4980 -1.7142 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2425 0.9571 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4824 1.1073 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9893 -0.5282 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9465 -1.5159 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1318 -1.9357 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 -2.4189 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -2.1528 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 0.5583 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -1.0427 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -2.1446 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 0.9439 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 1.9037 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 0.8341 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 1.5260 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -1.3570 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 0.4875 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 0.0874 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 -2.7258 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 -2.4470 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -0.5153 -3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 0.5184 -3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 0.8663 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 4.5918 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 3.9959 -3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 5.0025 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 0.8216 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3055 2.6725 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 2.2670 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 2.1710 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0312 3.5115 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 2.8051 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3323 0.2382 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9255 -1.5341 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6873 -2.0772 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7487 -0.9892 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6011 -2.6630 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9864 -2.1210 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6454 -4.0615 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9874 -4.0747 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4296 -3.0046 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9675 0.1829 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9960 0.2872 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9983 0.6884 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0624 2.0376 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9401 1.4674 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3473 2.4720 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1327 -2.2220 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3625 -2.6649 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 -0.6796 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 0.7589 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 0.4353 4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.9875 4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 1.5966 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 2.9345 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 -2.0019 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 -1.7987 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -0.2912 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 -1.8868 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 1.1648 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7036 1.2246 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8726 2.7843 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 2.1396 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0920 2.2916 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1632 3.5348 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7940 2.4251 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0839 1.1243 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0290 2.5943 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2713 2.7079 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8133 0.3898 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6230 1.5176 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 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
24 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
43 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
19 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
15 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
9 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
5 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 3 1 0 0 0 0
71 7 1 0 0 0 0
66 11 1 0 0 0 0
63 17 1 0 0 0 0
25 20 1 0 0 0 0
57 29 1 0 0 0 0
58 23 1 0 0 0 0
55 37 1 0 0 0 0
54 45 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
5 84 1 6 0 0 0
7 85 1 6 0 0 0
8 86 1 0 0 0 0
8 87 1 0 0 0 0
9 88 1 1 0 0 0
11 89 1 1 0 0 0
12 90 1 6 0 0 0
13 91 1 0 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 6 0 0 0
17 95 1 6 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 6 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
26101 1 0 0 0 0
29102 1 6 0 0 0
30103 1 6 0 0 0
31104 1 0 0 0 0
32105 1 1 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
35108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
41112 1 0 0 0 0
41113 1 0 0 0 0
41114 1 0 0 0 0
42115 1 0 0 0 0
43116 1 1 0 0 0
45117 1 1 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
47120 1 6 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
50124 1 6 0 0 0
51125 1 0 0 0 0
52126 1 6 0 0 0
53127 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
56130 1 0 0 0 0
57131 1 1 0 0 0
61132 1 1 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
63136 1 1 0 0 0
64137 1 0 0 0 0
66138 1 6 0 0 0
67139 1 0 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
69142 1 6 0 0 0
70143 1 0 0 0 0
70144 1 0 0 0 0
70145 1 0 0 0 0
71146 1 1 0 0 0
72147 1 0 0 0 0
74148 1 1 0 0 0
75149 1 0 0 0 0
75150 1 0 0 0 0
75151 1 0 0 0 0
76152 1 6 0 0 0
77153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013584
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)[C@@]3([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(O[H])C([H])([H])C(=C([H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[C@@]4(O[H])[C@@]3([H])C(=O)C2=C([H])C([H])=C1[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H76O24/c1-19-12-34(76-37-16-31(67-9)43(57)22(4)70-37)53(65)41-40(49(63)51(73-25(7)54)52(53,64)18-19)48(62)39-27(47(41)61)11-10-26(46(39)60)29-14-32(44(58)20(2)68-29)74-35-13-28(55)50(24(6)72-35)77-38-17-33(45(59)23(5)71-38)75-36-15-30(66-8)42(56)21(3)69-36/h10-12,20-24,28-38,40-45,49-51,55-60,63-65H,13-18H2,1-9H3/t20-,21-,22-,23+,24-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,40-,41+,42-,43+,44+,45+,49+,50+,51-,52-,53+/m0/s1
> <INCHI_KEY>
BQHZAPZKMMCCIK-UHFFFAOYSA-N
> <FORMULA>
C53H76O24
> <MOLECULAR_WEIGHT>
1097.167
> <EXACT_MASS>
1096.472653327
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
113.49892017815205
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4aS,5S,6R,6aR,12aS,12bS)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2S,4R,5R,6S)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,4a,5,6,6a,7,12,12a,12b-decahydrotetraphen-5-yl acetate
> <ALOGPS_LOGP>
0.05
> <JCHEM_LOGP>
0.21398093733333776
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.09187504588191
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3913557075017025
> <JCHEM_PKA_STRONGEST_BASIC>
-3.579495603885019
> <JCHEM_POLAR_SURFACE_AREA>
344.04
> <JCHEM_REFRACTIVITY>
258.7842
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5S,6R,6aR,12aS,12bS)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2S,4R,5R,6S)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrotetraphen-5-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013584 (Chattamycin B)
RDKit 3D
153161 0 0 0 0 0 0 0 0999 V2000
-15.6405 -2.8282 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2584 -1.9318 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4936 -0.8931 0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1157 -0.8766 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4068 0.4298 -0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1611 0.1806 0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0888 0.6228 -0.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2894 -0.5973 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1866 -0.8231 0.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9341 -0.4631 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 -1.3595 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2495 -1.2239 -1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7325 -0.1650 -2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7459 -1.1467 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 -0.0499 -0.7076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0925 -0.1550 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 0.9676 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0806 0.7609 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 -0.6562 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9438 -0.7175 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 -0.1421 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -0.3610 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -1.1425 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.7362 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -1.5373 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -2.1489 -1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -2.4162 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 -3.4285 -2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 -1.7357 -1.9086 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8232 -0.4569 -2.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4371 -0.3305 -2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 0.7613 -1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 1.9685 -2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 2.9523 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 4.1798 -2.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 2.7938 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 0.6525 -1.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4565 0.8774 -2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9990 1.8127 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 1.5920 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4077 2.5930 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3611 0.4329 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8980 -0.5765 0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2450 -0.2637 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1430 -1.2258 0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9528 -1.6686 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4268 -1.6925 -0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6233 -2.4340 0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4982 -3.4914 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8793 -0.2540 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0794 -0.2314 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7408 0.4198 0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0516 1.6494 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0234 -0.4923 1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0410 -0.6863 -0.8164 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8557 -1.3441 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8697 -1.6227 -0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0993 -1.4667 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -1.5867 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -0.9850 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 -0.1617 2.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2287 -0.0117 3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 1.1980 1.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1573 2.0908 1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 0.0021 0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -1.1113 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4345 -1.2452 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5356 -0.2244 1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2483 1.1409 1.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2835 1.8413 2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3683 1.7072 0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8236 2.6073 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1503 1.2845 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3186 1.6029 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1000 2.0203 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2218 0.4049 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.1778 0.6363 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2373 -3.6519 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7536 -3.1513 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2787 -2.2882 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3984 -1.0513 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2348 -1.0126 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4980 -1.7142 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2425 0.9571 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4824 1.1073 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9893 -0.5282 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9465 -1.5159 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1318 -1.9357 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 -2.4189 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -2.1528 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 0.5583 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -1.0427 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -2.1446 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 0.9439 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 1.9037 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 0.8341 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 1.5260 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -1.3570 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 0.4875 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 0.0874 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 -2.7258 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 -2.4470 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -0.5153 -3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 0.5184 -3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 0.8663 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 4.5918 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 3.9959 -3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 5.0025 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 0.8216 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3055 2.6725 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 2.2670 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5284 2.1710 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0312 3.5115 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 2.8051 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3323 0.2382 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9255 -1.5341 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6873 -2.0772 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7487 -0.9892 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6011 -2.6630 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9864 -2.1210 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6454 -4.0615 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9874 -4.0747 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4296 -3.0046 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9675 0.1829 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9960 0.2872 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9983 0.6884 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0624 2.0376 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9401 1.4674 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3473 2.4720 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1327 -2.2220 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3625 -2.6649 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 -0.6796 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 0.7589 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 0.4353 4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.9875 4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 1.5966 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 2.9345 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 -2.0019 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 -1.7987 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -0.2912 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 -1.8868 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 1.1648 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7036 1.2246 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8726 2.7843 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 2.1396 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0920 2.2916 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1632 3.5348 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7940 2.4251 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0839 1.1243 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0290 2.5943 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2713 2.7079 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8133 0.3898 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6230 1.5176 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
24 27 1 0
27 28 2 0
27 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
34 36 2 0
32 37 1 0
37 38 1 6
37 39 1 0
39 40 1 0
40 41 1 0
40 42 2 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
43 55 1 0
55 56 1 6
55 57 1 0
57 58 1 0
58 59 2 0
19 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
15 65 1 0
65 66 1 0
66 67 1 0
9 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
5 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 3 1 0
71 7 1 0
66 11 1 0
63 17 1 0
25 20 1 0
57 29 1 0
58 23 1 0
55 37 1 0
54 45 1 0
1 78 1 0
1 79 1 0
1 80 1 0
3 81 1 1
4 82 1 0
4 83 1 0
5 84 1 6
7 85 1 6
8 86 1 0
8 87 1 0
9 88 1 1
11 89 1 1
12 90 1 6
13 91 1 0
14 92 1 0
14 93 1 0
15 94 1 6
17 95 1 6
18 96 1 0
18 97 1 0
19 98 1 6
21 99 1 0
22100 1 0
26101 1 0
29102 1 6
30103 1 6
31104 1 0
32105 1 1
35106 1 0
35107 1 0
35108 1 0
38109 1 0
39110 1 0
39111 1 0
41112 1 0
41113 1 0
41114 1 0
42115 1 0
43116 1 1
45117 1 1
46118 1 0
46119 1 0
47120 1 6
49121 1 0
49122 1 0
49123 1 0
50124 1 6
51125 1 0
52126 1 6
53127 1 0
53128 1 0
53129 1 0
56130 1 0
57131 1 1
61132 1 1
62133 1 0
62134 1 0
62135 1 0
63136 1 1
64137 1 0
66138 1 6
67139 1 0
67140 1 0
67141 1 0
69142 1 6
70143 1 0
70144 1 0
70145 1 0
71146 1 1
72147 1 0
74148 1 1
75149 1 0
75150 1 0
75151 1 0
76152 1 6
77153 1 0
M END
PDB for NP0013584 (Chattamycin B)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 -15.640 -2.828 0.629 0.00 0.00 C+0 HETATM 2 O UNK 0 -15.258 -1.932 -0.382 0.00 0.00 O+0 HETATM 3 C UNK 0 -14.494 -0.893 0.134 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.116 -0.877 -0.486 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.407 0.430 -0.254 0.00 0.00 C+0 HETATM 6 O UNK 0 -11.161 0.181 0.307 0.00 0.00 O+0 HETATM 7 C UNK 0 -10.089 0.623 -0.486 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.289 -0.597 -0.825 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.187 -0.823 0.140 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.934 -0.463 -0.251 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.956 -1.359 -0.417 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.250 -1.224 -1.751 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.732 -0.165 -2.498 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.746 -1.147 -1.584 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.321 -0.050 -0.708 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.092 -0.155 -0.100 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.352 0.968 0.083 0.00 0.00 C+0 HETATM 18 C UNK 0 0.081 0.761 -0.302 0.00 0.00 C+0 HETATM 19 C UNK 0 0.450 -0.656 0.083 0.00 0.00 C+0 HETATM 20 C UNK 0 1.944 -0.718 0.230 0.00 0.00 C+0 HETATM 21 C UNK 0 2.639 -0.142 1.244 0.00 0.00 C+0 HETATM 22 C UNK 0 3.992 -0.361 1.373 0.00 0.00 C+0 HETATM 23 C UNK 0 4.682 -1.143 0.508 0.00 0.00 C+0 HETATM 24 C UNK 0 3.966 -1.736 -0.552 0.00 0.00 C+0 HETATM 25 C UNK 0 2.626 -1.537 -0.688 0.00 0.00 C+0 HETATM 26 O UNK 0 1.958 -2.149 -1.730 0.00 0.00 O+0 HETATM 27 C UNK 0 4.775 -2.416 -1.587 0.00 0.00 C+0 HETATM 28 O UNK 0 4.337 -3.429 -2.089 0.00 0.00 O+0 HETATM 29 C UNK 0 6.104 -1.736 -1.909 0.00 0.00 C+0 HETATM 30 C UNK 0 5.823 -0.457 -2.615 0.00 0.00 C+0 HETATM 31 O UNK 0 4.437 -0.331 -2.815 0.00 0.00 O+0 HETATM 32 C UNK 0 6.269 0.761 -1.867 0.00 0.00 C+0 HETATM 33 O UNK 0 6.020 1.968 -2.564 0.00 0.00 O+0 HETATM 34 C UNK 0 5.178 2.952 -2.100 0.00 0.00 C+0 HETATM 35 C UNK 0 4.975 4.180 -2.891 0.00 0.00 C+0 HETATM 36 O UNK 0 4.607 2.794 -1.025 0.00 0.00 O+0 HETATM 37 C UNK 0 7.702 0.653 -1.403 0.00 0.00 C+0 HETATM 38 O UNK 0 8.457 0.877 -2.595 0.00 0.00 O+0 HETATM 39 C UNK 0 7.999 1.813 -0.520 0.00 0.00 C+0 HETATM 40 C UNK 0 7.925 1.592 0.921 0.00 0.00 C+0 HETATM 41 C UNK 0 7.408 2.593 1.911 0.00 0.00 C+0 HETATM 42 C UNK 0 8.361 0.433 1.377 0.00 0.00 C+0 HETATM 43 C UNK 0 8.898 -0.577 0.419 0.00 0.00 C+0 HETATM 44 O UNK 0 10.245 -0.264 0.133 0.00 0.00 O+0 HETATM 45 C UNK 0 11.143 -1.226 0.587 0.00 0.00 C+0 HETATM 46 C UNK 0 11.953 -1.669 -0.603 0.00 0.00 C+0 HETATM 47 C UNK 0 13.427 -1.692 -0.311 0.00 0.00 C+0 HETATM 48 O UNK 0 13.623 -2.434 0.861 0.00 0.00 O+0 HETATM 49 C UNK 0 14.498 -3.491 0.560 0.00 0.00 C+0 HETATM 50 C UNK 0 13.879 -0.254 -0.069 0.00 0.00 C+0 HETATM 51 O UNK 0 15.079 -0.231 0.590 0.00 0.00 O+0 HETATM 52 C UNK 0 12.741 0.420 0.631 0.00 0.00 C+0 HETATM 53 C UNK 0 13.052 1.649 1.385 0.00 0.00 C+0 HETATM 54 O UNK 0 12.023 -0.492 1.422 0.00 0.00 O+0 HETATM 55 C UNK 0 8.041 -0.686 -0.816 0.00 0.00 C+0 HETATM 56 O UNK 0 8.856 -1.344 -1.765 0.00 0.00 O+0 HETATM 57 C UNK 0 6.870 -1.623 -0.639 0.00 0.00 C+0 HETATM 58 C UNK 0 6.099 -1.467 0.594 0.00 0.00 C+0 HETATM 59 O UNK 0 6.537 -1.587 1.767 0.00 0.00 O+0 HETATM 60 O UNK 0 -0.089 -0.985 1.326 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.737 -0.162 2.126 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.229 -0.012 3.570 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.196 1.198 1.622 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.157 2.091 1.757 0.00 0.00 O+0 HETATM 65 O UNK 0 -4.187 0.002 0.432 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.890 -1.111 0.688 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.434 -1.245 2.066 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.536 -0.224 1.369 0.00 0.00 O+0 HETATM 69 C UNK 0 -8.248 1.141 1.120 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.284 1.841 2.451 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.368 1.707 0.263 0.00 0.00 C+0 HETATM 72 O UNK 0 -8.824 2.607 -0.630 0.00 0.00 O+0 HETATM 73 O UNK 0 -13.150 1.285 0.551 0.00 0.00 O+0 HETATM 74 C UNK 0 -14.319 1.603 -0.143 0.00 0.00 C+0 HETATM 75 C UNK 0 -14.100 2.020 -1.564 0.00 0.00 C+0 HETATM 76 C UNK 0 -15.222 0.405 -0.092 0.00 0.00 C+0 HETATM 77 O UNK 0 -16.178 0.636 0.916 0.00 0.00 O+0 HETATM 78 H UNK 0 -16.237 -3.652 0.195 0.00 0.00 H+0 HETATM 79 H UNK 0 -14.754 -3.151 1.205 0.00 0.00 H+0 HETATM 80 H UNK 0 -16.279 -2.288 1.388 0.00 0.00 H+0 HETATM 81 H UNK 0 -14.398 -1.051 1.221 0.00 0.00 H+0 HETATM 82 H UNK 0 -13.235 -1.013 -1.579 0.00 0.00 H+0 HETATM 83 H UNK 0 -12.498 -1.714 -0.120 0.00 0.00 H+0 HETATM 84 H UNK 0 -12.242 0.957 -1.214 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.482 1.107 -1.424 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.989 -0.528 -1.894 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.947 -1.516 -0.793 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.132 -1.936 0.348 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.235 -2.419 -0.277 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.442 -2.153 -2.318 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.157 0.558 -1.999 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.356 -1.043 -2.647 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.344 -2.145 -1.278 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.533 0.944 -1.166 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.734 1.904 -0.308 0.00 0.00 H+0 HETATM 96 H UNK 0 0.131 0.834 -1.431 0.00 0.00 H+0 HETATM 97 H UNK 0 0.772 1.526 0.093 0.00 0.00 H+0 HETATM 98 H UNK 0 0.129 -1.357 -0.661 0.00 0.00 H+0 HETATM 99 H UNK 0 2.121 0.488 1.939 0.00 0.00 H+0 HETATM 100 H UNK 0 4.551 0.087 2.191 0.00 0.00 H+0 HETATM 101 H UNK 0 2.261 -2.726 -2.445 0.00 0.00 H+0 HETATM 102 H UNK 0 6.630 -2.447 -2.603 0.00 0.00 H+0 HETATM 103 H UNK 0 6.247 -0.515 -3.642 0.00 0.00 H+0 HETATM 104 H UNK 0 4.233 0.518 -3.304 0.00 0.00 H+0 HETATM 105 H UNK 0 5.651 0.866 -0.964 0.00 0.00 H+0 HETATM 106 H UNK 0 3.951 4.592 -2.623 0.00 0.00 H+0 HETATM 107 H UNK 0 4.939 3.996 -3.995 0.00 0.00 H+0 HETATM 108 H UNK 0 5.685 5.003 -2.652 0.00 0.00 H+0 HETATM 109 H UNK 0 9.412 0.822 -2.324 0.00 0.00 H+0 HETATM 110 H UNK 0 7.306 2.672 -0.764 0.00 0.00 H+0 HETATM 111 H UNK 0 9.004 2.267 -0.814 0.00 0.00 H+0 HETATM 112 H UNK 0 7.528 2.171 2.957 0.00 0.00 H+0 HETATM 113 H UNK 0 8.031 3.511 1.936 0.00 0.00 H+0 HETATM 114 H UNK 0 6.348 2.805 1.791 0.00 0.00 H+0 HETATM 115 H UNK 0 8.332 0.238 2.439 0.00 0.00 H+0 HETATM 116 H UNK 0 8.925 -1.534 0.924 0.00 0.00 H+0 HETATM 117 H UNK 0 10.687 -2.077 1.054 0.00 0.00 H+0 HETATM 118 H UNK 0 11.749 -0.989 -1.478 0.00 0.00 H+0 HETATM 119 H UNK 0 11.601 -2.663 -0.936 0.00 0.00 H+0 HETATM 120 H UNK 0 13.986 -2.121 -1.141 0.00 0.00 H+0 HETATM 121 H UNK 0 14.645 -4.061 1.489 0.00 0.00 H+0 HETATM 122 H UNK 0 13.987 -4.075 -0.228 0.00 0.00 H+0 HETATM 123 H UNK 0 15.430 -3.005 0.175 0.00 0.00 H+0 HETATM 124 H UNK 0 13.967 0.183 -1.108 0.00 0.00 H+0 HETATM 125 H UNK 0 14.996 0.287 1.421 0.00 0.00 H+0 HETATM 126 H UNK 0 11.998 0.688 -0.191 0.00 0.00 H+0 HETATM 127 H UNK 0 14.062 2.038 1.118 0.00 0.00 H+0 HETATM 128 H UNK 0 12.940 1.467 2.474 0.00 0.00 H+0 HETATM 129 H UNK 0 12.347 2.472 1.051 0.00 0.00 H+0 HETATM 130 H UNK 0 9.133 -2.222 -1.461 0.00 0.00 H+0 HETATM 131 H UNK 0 7.362 -2.665 -0.519 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.769 -0.680 2.327 0.00 0.00 H+0 HETATM 133 H UNK 0 0.540 0.759 3.679 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.129 0.435 4.120 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.034 -0.988 4.002 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.090 1.597 2.071 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.280 2.934 1.231 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.200 -2.002 0.556 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.406 -1.799 2.044 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.508 -0.291 2.636 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.763 -1.887 2.728 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.263 1.165 0.626 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.704 1.225 3.264 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.873 2.784 2.383 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.244 2.140 2.773 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.092 2.292 0.917 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.163 3.535 -0.445 0.00 0.00 H+0 HETATM 148 H UNK 0 -14.794 2.425 0.431 0.00 0.00 H+0 HETATM 149 H UNK 0 -14.084 1.124 -2.237 0.00 0.00 H+0 HETATM 150 H UNK 0 -15.029 2.594 -1.873 0.00 0.00 H+0 HETATM 151 H UNK 0 -13.271 2.708 -1.681 0.00 0.00 H+0 HETATM 152 H UNK 0 -15.813 0.390 -1.045 0.00 0.00 H+0 HETATM 153 H UNK 0 -16.623 1.518 0.762 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 CONECT 3 2 4 76 81 CONECT 4 3 5 82 83 CONECT 5 4 6 73 84 CONECT 6 5 7 CONECT 7 6 8 71 85 CONECT 8 7 9 86 87 CONECT 9 8 10 68 88 CONECT 10 9 11 CONECT 11 10 12 66 89 CONECT 12 11 13 14 90 CONECT 13 12 91 CONECT 14 12 15 92 93 CONECT 15 14 16 65 94 CONECT 16 15 17 CONECT 17 16 18 63 95 CONECT 18 17 19 96 97 CONECT 19 18 20 60 98 CONECT 20 19 21 25 CONECT 21 20 22 99 CONECT 22 21 23 100 CONECT 23 22 24 58 CONECT 24 23 25 27 CONECT 25 24 26 20 CONECT 26 25 101 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 57 102 CONECT 30 29 31 32 103 CONECT 31 30 104 CONECT 32 30 33 37 105 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 106 107 108 CONECT 36 34 CONECT 37 32 38 39 55 CONECT 38 37 109 CONECT 39 37 40 110 111 CONECT 40 39 41 42 CONECT 41 40 112 113 114 CONECT 42 40 43 115 CONECT 43 42 44 55 116 CONECT 44 43 45 CONECT 45 44 46 54 117 CONECT 46 45 47 118 119 CONECT 47 46 48 50 120 CONECT 48 47 49 CONECT 49 48 121 122 123 CONECT 50 47 51 52 124 CONECT 51 50 125 CONECT 52 50 53 54 126 CONECT 53 52 127 128 129 CONECT 54 52 45 CONECT 55 43 56 57 37 CONECT 56 55 130 CONECT 57 55 58 29 131 CONECT 58 57 59 23 CONECT 59 58 CONECT 60 19 61 CONECT 61 60 62 63 132 CONECT 62 61 133 134 135 CONECT 63 61 64 17 136 CONECT 64 63 137 CONECT 65 15 66 CONECT 66 65 67 11 138 CONECT 67 66 139 140 141 CONECT 68 9 69 CONECT 69 68 70 71 142 CONECT 70 69 143 144 145 CONECT 71 69 72 7 146 CONECT 72 71 147 CONECT 73 5 74 CONECT 74 73 75 76 148 CONECT 75 74 149 150 151 CONECT 76 74 77 3 152 CONECT 77 76 153 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 11 CONECT 90 12 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 15 CONECT 95 17 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 21 CONECT 100 22 CONECT 101 26 CONECT 102 29 CONECT 103 30 CONECT 104 31 CONECT 105 32 CONECT 106 35 CONECT 107 35 CONECT 108 35 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 41 CONECT 113 41 CONECT 114 41 CONECT 115 42 CONECT 116 43 CONECT 117 45 CONECT 118 46 CONECT 119 46 CONECT 120 47 CONECT 121 49 CONECT 122 49 CONECT 123 49 CONECT 124 50 CONECT 125 51 CONECT 126 52 CONECT 127 53 CONECT 128 53 CONECT 129 53 CONECT 130 56 CONECT 131 57 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 62 CONECT 136 63 CONECT 137 64 CONECT 138 66 CONECT 139 67 CONECT 140 67 CONECT 141 67 CONECT 142 69 CONECT 143 70 CONECT 144 70 CONECT 145 70 CONECT 146 71 CONECT 147 72 CONECT 148 74 CONECT 149 75 CONECT 150 75 CONECT 151 75 CONECT 152 76 CONECT 153 77 MASTER 0 0 0 0 0 0 0 0 153 0 322 0 END SMILES for NP0013584 (Chattamycin B)[H]OC1=C2C(=O)[C@@]3([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(O[H])C([H])([H])C(=C([H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])[C@@]4(O[H])[C@@]3([H])C(=O)C2=C([H])C([H])=C1[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0013584 (Chattamycin B)InChI=1S/C53H76O24/c1-19-12-34(76-37-16-31(67-9)43(57)22(4)70-37)53(65)41-40(49(63)51(73-25(7)54)52(53,64)18-19)48(62)39-27(47(41)61)11-10-26(46(39)60)29-14-32(44(58)20(2)68-29)74-35-13-28(55)50(24(6)72-35)77-38-17-33(45(59)23(5)71-38)75-36-15-30(66-8)42(56)21(3)69-36/h10-12,20-24,28-38,40-45,49-51,55-60,63-65H,13-18H2,1-9H3/t20-,21-,22-,23+,24-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,40-,41+,42-,43+,44+,45+,49+,50+,51-,52-,53+/m0/s1 3D Structure for NP0013584 (Chattamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H76O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1097.1670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1096.47265 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4aS,5S,6R,6aR,12aS,12bS)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2S,4R,5R,6S)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,4a,5,6,6a,7,12,12a,12b-decahydrotetraphen-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4aS,5S,6R,6aR,12aS,12bS)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2S,4R,5R,6S)-5-hydroxy-4-{[(2S,4S,5S,6S)-4-hydroxy-5-{[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrotetraphen-5-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1CC(OC2CC(OC3C(C)OC(CC3O)OC3CC(OC(C)C3O)C3=C(O)C4=C(C=C3)C(=O)C3C(C(O)C(OC(C)=O)C5(O)CC(C)=CC(OC6CC(OC)C(O)C(C)O6)C35O)C4=O)OC(C)C2O)OC(C)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H76O24/c1-19-12-34(76-37-16-31(67-9)43(57)22(4)70-37)53(65)41-40(49(63)51(73-25(7)54)52(53,64)18-19)48(62)39-27(47(41)61)11-10-26(46(39)60)29-14-32(44(58)20(2)68-29)74-35-13-28(55)50(24(6)72-35)77-38-17-33(45(59)23(5)71-38)75-36-15-30(66-8)42(56)21(3)69-36/h10-12,20-24,28-38,40-45,49-51,55-60,63-65H,13-18H2,1-9H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BQHZAPZKMMCCIK-UHFFFAOYSA-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 | NPA013453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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