Showing NP-Card for Azalomycin F3a (NP0004800)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:12:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004800 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Azalomycin F3a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Azalomycin F3a is found in Streptomyces and Streptomyces hygroscopicus var. azalomyceticus K5-4. Based on a literature review very few articles have been published on 3-{[(10Z,12Z,18Z,20Z)-15-[(6E)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004800 (Azalomycin F3a)
Mrv1652307012117553D
168169 0 0 0 0 999 V2000
2.5075 -2.5405 3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -2.7039 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -3.5451 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -4.3148 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -4.8718 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -5.3895 0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3155 -6.3666 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -6.1109 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3346 -7.3538 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -5.3905 0.0397 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8717 -6.2036 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0904 -5.8986 1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -6.0484 -0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7694 -7.4159 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -5.3100 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1040 -6.2144 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 -4.5148 -0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3531 -4.0582 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2529 -3.6090 -0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6765 -3.5550 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8186 -2.3172 -1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1809 -2.3794 -2.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -1.1026 -0.8808 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3801 -0.1516 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1105 -0.6952 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 1.0121 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 2.1579 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3880 3.3455 -1.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5260 4.4093 -0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8278 5.6909 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 6.6593 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3581 6.3300 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 8.0352 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0216 8.8210 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 8.2693 1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3865 10.1532 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 4.0360 -0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2529 5.3263 -0.9135 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9320 5.5847 -2.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 5.1558 -0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8021 5.4469 -0.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5314 6.7856 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 4.5716 -0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6231 4.7473 -0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 6.0429 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 4.6068 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 5.3018 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 3.8936 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 2.9642 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 1.9945 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 1.0969 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3105 1.6867 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -0.0973 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5748 -0.0883 -1.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1551 -0.1586 -2.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -1.1507 -0.8962 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3008 -0.9564 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3755 -1.9926 0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4089 -1.8666 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6809 -1.5794 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6606 -1.4686 -1.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2559 -0.0947 -1.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9570 0.1754 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5165 1.5115 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 2.5081 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4987 2.3316 0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3619 3.8131 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -1.3066 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -1.9414 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 -1.9277 1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 2.3395 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8728 1.0015 1.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2827 1.1291 2.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7065 0.0528 1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6267 0.4376 1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -1.8873 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -3.5076 3.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -2.1288 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -3.6633 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -4.4346 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 -4.9381 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -4.6108 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -6.7742 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6249 -5.8540 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 -7.2268 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -6.3774 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -8.0818 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -4.4517 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -5.1558 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -7.2856 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -6.6562 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -5.5570 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -7.8838 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -8.0599 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -7.2468 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 -4.6635 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -6.5694 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 -3.6452 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -5.1898 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8705 -4.8966 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 -3.2118 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2305 -4.4267 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3331 -2.9256 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7350 -3.2400 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -4.5778 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7119 -2.2709 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0635 -2.8203 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1381 -1.4505 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0816 -0.5802 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -1.3848 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 2.1618 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 3.7511 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 3.0469 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 4.3447 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4584 7.9725 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 8.4772 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0788 10.8087 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 3.3250 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 3.5265 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 6.1794 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 6.3954 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 5.7854 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 4.0946 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 5.2031 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 7.3209 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 4.7485 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 3.4981 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 4.0551 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 6.0853 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 5.8302 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 6.1048 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 4.5588 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 4.0489 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 3.0518 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 1.8842 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 0.7191 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 2.2714 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 0.7734 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 2.1182 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -0.0200 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 0.8737 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -0.4046 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 0.6849 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 -1.0587 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 -2.1325 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -1.0059 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 -0.9934 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8015 0.0377 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 -3.0200 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 -1.7993 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1524 -2.0110 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.4423 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4353 -2.2639 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1528 -1.6402 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9653 -0.0366 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4679 0.6782 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1983 0.1197 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7385 -0.5756 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 2.5040 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2860 2.0272 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3072 4.4590 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8132 4.0815 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2588 3.0493 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 2.7915 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 0.5570 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 2.0378 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0512 -0.9343 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 0.1952 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 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
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
29 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
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
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 3 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
53 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
27 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
69 2 1 0 0 0 0
74 24 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
3 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 1 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 6 0 0 0
9 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 1 0 0 0
12 91 1 0 0 0 0
13 92 1 6 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 1 0 0 0
16 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 6 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 6 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
25110 1 0 0 0 0
27111 1 1 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
29114 1 1 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 1 0 0 0
39121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
41124 1 6 0 0 0
42125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
44128 1 6 0 0 0
45129 1 0 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
48133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 6 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
53140 1 1 0 0 0
54141 1 6 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
62155 1 0 0 0 0
62156 1 0 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
72165 1 6 0 0 0
73166 1 0 0 0 0
74167 1 1 0 0 0
75168 1 0 0 0 0
M END
3D MOL for NP0004800 (Azalomycin F3a)
RDKit 3D
168169 0 0 0 0 0 0 0 0999 V2000
2.5075 -2.5405 3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -2.7039 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -3.5451 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -4.3148 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -4.8718 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -5.3895 0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3155 -6.3666 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -6.1109 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3346 -7.3538 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -5.3905 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 -6.2036 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0904 -5.8986 1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -6.0484 -0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7694 -7.4159 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -5.3100 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1040 -6.2144 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 -4.5148 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3531 -4.0582 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2529 -3.6090 -0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6765 -3.5550 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8186 -2.3172 -1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1809 -2.3794 -2.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -1.1026 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 -0.1516 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1105 -0.6952 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 1.0121 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 2.1579 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3880 3.3455 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 4.4093 -0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8278 5.6909 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 6.6593 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3581 6.3300 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 8.0352 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0216 8.8210 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 8.2693 1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3865 10.1532 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 4.0360 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 5.3263 -0.9135 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9320 5.5847 -2.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 5.1558 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 5.4469 -0.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5314 6.7856 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 4.5716 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 4.7473 -0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 6.0429 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 4.6068 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 5.3018 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 3.8936 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 2.9642 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 1.9945 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 1.0969 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3105 1.6867 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -0.0973 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5748 -0.0883 -1.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1551 -0.1586 -2.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -1.1507 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 -0.9564 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3755 -1.9926 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4089 -1.8666 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6809 -1.5794 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6606 -1.4686 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2559 -0.0947 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9570 0.1754 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5165 1.5115 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 2.5081 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4987 2.3316 0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3619 3.8131 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -1.3066 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -1.9414 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 -1.9277 1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 2.3395 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8728 1.0015 1.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2827 1.1291 2.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7065 0.0528 1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6267 0.4376 1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -1.8873 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -3.5076 3.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -2.1288 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -3.6633 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -4.4346 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 -4.9381 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -4.6108 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -6.7742 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6249 -5.8540 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 -7.2268 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -6.3774 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -8.0818 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -4.4517 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -5.1558 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -7.2856 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -6.6562 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -5.5570 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -7.8838 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -8.0599 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -7.2468 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 -4.6635 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -6.5694 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 -3.6452 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -5.1898 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8705 -4.8966 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 -3.2118 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2305 -4.4267 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3331 -2.9256 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7350 -3.2400 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -4.5778 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7119 -2.2709 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0635 -2.8203 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1381 -1.4505 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0816 -0.5802 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -1.3848 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 2.1618 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 3.7511 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 3.0469 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 4.3447 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4584 7.9725 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 8.4772 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0788 10.8087 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 3.3250 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 3.5265 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 6.1794 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 6.3954 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 5.7854 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 4.0946 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 5.2031 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 7.3209 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 4.7485 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 3.4981 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 4.0551 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 6.0853 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 5.8302 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 6.1048 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 4.5588 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 4.0489 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 3.0518 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 1.8842 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 0.7191 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 2.2714 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 0.7734 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 2.1182 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -0.0200 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 0.8737 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -0.4046 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 0.6849 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 -1.0587 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 -2.1325 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -1.0059 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 -0.9934 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8015 0.0377 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 -3.0200 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 -1.7993 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1524 -2.0110 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.4423 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4353 -2.2639 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1528 -1.6402 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9653 -0.0366 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4679 0.6782 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1983 0.1197 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7385 -0.5756 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 2.5040 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2860 2.0272 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3072 4.4590 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8132 4.0815 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2588 3.0493 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 2.7915 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 0.5570 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 2.0378 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0512 -0.9343 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 0.1952 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 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
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
29 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 2 0
50 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
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 3
65 66 1 0
65 67 1 0
53 68 1 0
68 69 1 0
69 70 2 0
27 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
69 2 1 0
74 24 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 0
4 80 1 0
5 81 1 0
6 82 1 1
7 83 1 0
7 84 1 0
7 85 1 0
8 86 1 6
9 87 1 0
10 88 1 0
10 89 1 0
11 90 1 1
12 91 1 0
13 92 1 6
14 93 1 0
14 94 1 0
14 95 1 0
15 96 1 1
16 97 1 0
17 98 1 0
17 99 1 0
18100 1 0
18101 1 0
19102 1 6
20103 1 0
20104 1 0
20105 1 0
21106 1 6
22107 1 0
23108 1 0
23109 1 0
25110 1 0
27111 1 1
28112 1 0
28113 1 0
29114 1 1
33115 1 0
33116 1 0
36117 1 0
37118 1 0
37119 1 0
38120 1 1
39121 1 0
40122 1 0
40123 1 0
41124 1 6
42125 1 0
43126 1 0
43127 1 0
44128 1 6
45129 1 0
47130 1 0
47131 1 0
47132 1 0
48133 1 0
49134 1 0
50135 1 0
51136 1 6
52137 1 0
52138 1 0
52139 1 0
53140 1 1
54141 1 6
55142 1 0
55143 1 0
55144 1 0
56145 1 0
56146 1 0
57147 1 0
57148 1 0
58149 1 0
58150 1 0
59151 1 0
60152 1 0
61153 1 0
61154 1 0
62155 1 0
62156 1 0
63157 1 0
63158 1 0
66159 1 0
66160 1 0
67161 1 0
67162 1 0
71163 1 0
71164 1 0
72165 1 6
73166 1 0
74167 1 1
75168 1 0
M END
3D SDF for NP0004800 (Azalomycin F3a)
Mrv1652307012117553D
168169 0 0 0 0 999 V2000
2.5075 -2.5405 3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -2.7039 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -3.5451 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -4.3148 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -4.8718 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -5.3895 0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3155 -6.3666 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -6.1109 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3346 -7.3538 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -5.3905 0.0397 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8717 -6.2036 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0904 -5.8986 1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -6.0484 -0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7694 -7.4159 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -5.3100 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1040 -6.2144 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 -4.5148 -0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3531 -4.0582 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2529 -3.6090 -0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6765 -3.5550 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8186 -2.3172 -1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1809 -2.3794 -2.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -1.1026 -0.8808 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3801 -0.1516 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1105 -0.6952 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 1.0121 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 2.1579 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3880 3.3455 -1.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5260 4.4093 -0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8278 5.6909 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 6.6593 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3581 6.3300 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 8.0352 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0216 8.8210 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 8.2693 1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3865 10.1532 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 4.0360 -0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2529 5.3263 -0.9135 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9320 5.5847 -2.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 5.1558 -0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8021 5.4469 -0.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5314 6.7856 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 4.5716 -0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6231 4.7473 -0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 6.0429 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 4.6068 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 5.3018 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 3.8936 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 2.9642 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 1.9945 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 1.0969 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3105 1.6867 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -0.0973 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5748 -0.0883 -1.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1551 -0.1586 -2.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -1.1507 -0.8962 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3008 -0.9564 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3755 -1.9926 0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4089 -1.8666 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6809 -1.5794 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6606 -1.4686 -1.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2559 -0.0947 -1.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9570 0.1754 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5165 1.5115 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 2.5081 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4987 2.3316 0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3619 3.8131 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -1.3066 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -1.9414 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 -1.9277 1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 2.3395 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8728 1.0015 1.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2827 1.1291 2.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7065 0.0528 1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6267 0.4376 1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -1.8873 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -3.5076 3.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -2.1288 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -3.6633 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -4.4346 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 -4.9381 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -4.6108 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -6.7742 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6249 -5.8540 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 -7.2268 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -6.3774 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -8.0818 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -4.4517 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -5.1558 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -7.2856 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -6.6562 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -5.5570 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -7.8838 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -8.0599 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -7.2468 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 -4.6635 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -6.5694 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 -3.6452 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -5.1898 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8705 -4.8966 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 -3.2118 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2305 -4.4267 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3331 -2.9256 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7350 -3.2400 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -4.5778 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7119 -2.2709 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0635 -2.8203 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1381 -1.4505 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0816 -0.5802 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -1.3848 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 2.1618 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 3.7511 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 3.0469 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 4.3447 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4584 7.9725 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 8.4772 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0788 10.8087 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 3.3250 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 3.5265 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 6.1794 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 6.3954 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 5.7854 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 4.0946 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 5.2031 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 7.3209 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 4.7485 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 3.4981 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 4.0551 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 6.0853 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 5.8302 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 6.1048 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 4.5588 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 4.0489 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 3.0518 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 1.8842 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 0.7191 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 2.2714 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 0.7734 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 2.1182 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -0.0200 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 0.8737 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -0.4046 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 0.6849 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 -1.0587 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 -2.1325 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -1.0059 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 -0.9934 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8015 0.0377 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 -3.0200 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 -1.7993 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1524 -2.0110 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.4423 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4353 -2.2639 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1528 -1.6402 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9653 -0.0366 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4679 0.6782 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1983 0.1197 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7385 -0.5756 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 2.5040 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2860 2.0272 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3072 4.4590 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8132 4.0815 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2588 3.0493 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 2.7915 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 0.5570 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 2.0378 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0512 -0.9343 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 0.1952 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 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
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
29 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
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
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 3 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
53 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
27 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
69 2 1 0 0 0 0
74 24 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
3 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 1 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
8 86 1 6 0 0 0
9 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 1 0 0 0
12 91 1 0 0 0 0
13 92 1 6 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
14 95 1 0 0 0 0
15 96 1 1 0 0 0
16 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 6 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 6 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
25110 1 0 0 0 0
27111 1 1 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
29114 1 1 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 1 0 0 0
39121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
41124 1 6 0 0 0
42125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
44128 1 6 0 0 0
45129 1 0 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
48133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 6 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
53140 1 1 0 0 0
54141 1 6 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
62155 1 0 0 0 0
62156 1 0 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
72165 1 6 0 0 0
73166 1 0 0 0 0
74167 1 1 0 0 0
75168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004800
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\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=C(N([H])[H])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])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)27-41(73-50(69)30-49(67)68)25-39(59)24-40(60)26-44(32)62/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15-,19-14-,32-17-,37-20-/t33-,34+,35+,36-,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,48-,51-,52-,55+/m0/s1
> <INCHI_KEY>
UVUPYXTUQSCQRV-QDMXRTSESA-N
> <FORMULA>
C55H93N3O17
> <MOLECULAR_WEIGHT>
1068.353
> <EXACT_MASS>
1067.650498547
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
118.63216901609225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,3R,5R,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26S,27R,30R,31S,33R,34S,35S)-15-[(2R,6E)-10-[(diaminomethylidene)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy}-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
0.839816280578701
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.891791169560543
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2993917939325663
> <JCHEM_PKA_STRONGEST_BASIC>
11.84381639700668
> <JCHEM_POLAR_SURFACE_AREA>
365.83
> <JCHEM_REFRACTIVITY>
286.5529
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,3R,5R,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26S,27R,30R,31S,33R,34S,35S)-15-[(2R,6E)-10-[(diaminomethylidene)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-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 NP0004800 (Azalomycin F3a)
RDKit 3D
168169 0 0 0 0 0 0 0 0999 V2000
2.5075 -2.5405 3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -2.7039 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -3.5451 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -4.3148 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -4.8718 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -5.3895 0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3155 -6.3666 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 -6.1109 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3346 -7.3538 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -5.3905 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 -6.2036 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0904 -5.8986 1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -6.0484 -0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7694 -7.4159 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -5.3100 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1040 -6.2144 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 -4.5148 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3531 -4.0582 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2529 -3.6090 -0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6765 -3.5550 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8186 -2.3172 -1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1809 -2.3794 -2.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4444 -1.1026 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 -0.1516 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1105 -0.6952 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 1.0121 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 2.1579 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3880 3.3455 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 4.4093 -0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8278 5.6909 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2559 6.6593 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3581 6.3300 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 8.0352 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0216 8.8210 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 8.2693 1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3865 10.1532 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 4.0360 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 5.3263 -0.9135 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9320 5.5847 -2.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 5.1558 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 5.4469 -0.8369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5314 6.7856 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 4.5716 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 4.7473 -0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 6.0429 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 4.6068 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 5.3018 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 3.8936 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 2.9642 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 1.9945 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 1.0969 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3105 1.6867 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -0.0973 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5748 -0.0883 -1.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1551 -0.1586 -2.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -1.1507 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 -0.9564 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3755 -1.9926 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4089 -1.8666 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6809 -1.5794 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6606 -1.4686 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2559 -0.0947 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9570 0.1754 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5165 1.5115 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 2.5081 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4987 2.3316 0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3619 3.8131 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -1.3066 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -1.9414 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 -1.9277 1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 2.3395 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8728 1.0015 1.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2827 1.1291 2.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7065 0.0528 1.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6267 0.4376 1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -1.8873 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -3.5076 3.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -2.1288 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -3.6633 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 -4.4346 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 -4.9381 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -4.6108 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -6.7742 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6249 -5.8540 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 -7.2268 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -6.3774 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -8.0818 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -4.4517 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 -5.1558 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -7.2856 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -6.6562 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -5.5570 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -7.8838 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -8.0599 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -7.2468 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 -4.6635 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -6.5694 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 -3.6452 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -5.1898 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8705 -4.8966 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 -3.2118 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2305 -4.4267 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3331 -2.9256 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7350 -3.2400 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 -4.5778 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7119 -2.2709 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0635 -2.8203 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1381 -1.4505 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0816 -0.5802 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 -1.3848 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 2.1618 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 3.7511 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 3.0469 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 4.3447 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4584 7.9725 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 8.4772 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0788 10.8087 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 3.3250 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 3.5265 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 6.1794 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 6.3954 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 5.7854 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 4.0946 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 5.2031 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 7.3209 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 4.7485 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 3.4981 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 4.0551 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 6.0853 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 5.8302 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 6.1048 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 4.5588 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 4.0489 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 3.0518 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 1.8842 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 0.7191 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 2.2714 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 0.7734 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 2.1182 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -0.0200 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 0.8737 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -0.4046 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 0.6849 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 -1.0587 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 -2.1325 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -1.0059 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 -0.9934 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8015 0.0377 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 -3.0200 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 -1.7993 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1524 -2.0110 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.4423 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4353 -2.2639 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1528 -1.6402 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9653 -0.0366 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4679 0.6782 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1983 0.1197 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7385 -0.5756 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 2.5040 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2860 2.0272 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3072 4.4590 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8132 4.0815 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2588 3.0493 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4443 2.7915 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 0.5570 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 2.0378 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0512 -0.9343 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 0.1952 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 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
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
29 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 2 0
50 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
58 59 1 0
59 60 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 3
65 66 1 0
65 67 1 0
53 68 1 0
68 69 1 0
69 70 2 0
27 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
69 2 1 0
74 24 1 0
1 76 1 0
1 77 1 0
1 78 1 0
3 79 1 0
4 80 1 0
5 81 1 0
6 82 1 1
7 83 1 0
7 84 1 0
7 85 1 0
8 86 1 6
9 87 1 0
10 88 1 0
10 89 1 0
11 90 1 1
12 91 1 0
13 92 1 6
14 93 1 0
14 94 1 0
14 95 1 0
15 96 1 1
16 97 1 0
17 98 1 0
17 99 1 0
18100 1 0
18101 1 0
19102 1 6
20103 1 0
20104 1 0
20105 1 0
21106 1 6
22107 1 0
23108 1 0
23109 1 0
25110 1 0
27111 1 1
28112 1 0
28113 1 0
29114 1 1
33115 1 0
33116 1 0
36117 1 0
37118 1 0
37119 1 0
38120 1 1
39121 1 0
40122 1 0
40123 1 0
41124 1 6
42125 1 0
43126 1 0
43127 1 0
44128 1 6
45129 1 0
47130 1 0
47131 1 0
47132 1 0
48133 1 0
49134 1 0
50135 1 0
51136 1 6
52137 1 0
52138 1 0
52139 1 0
53140 1 1
54141 1 6
55142 1 0
55143 1 0
55144 1 0
56145 1 0
56146 1 0
57147 1 0
57148 1 0
58149 1 0
58150 1 0
59151 1 0
60152 1 0
61153 1 0
61154 1 0
62155 1 0
62156 1 0
63157 1 0
63158 1 0
66159 1 0
66160 1 0
67161 1 0
67162 1 0
71163 1 0
71164 1 0
72165 1 6
73166 1 0
74167 1 1
75168 1 0
M END
PDB for NP0004800 (Azalomycin F3a)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.507 -2.541 3.318 0.00 0.00 C+0 HETATM 2 C UNK 0 2.844 -2.704 1.859 0.00 0.00 C+0 HETATM 3 C UNK 0 3.815 -3.545 1.562 0.00 0.00 C+0 HETATM 4 C UNK 0 3.797 -4.315 0.329 0.00 0.00 C+0 HETATM 5 C UNK 0 2.678 -4.872 -0.113 0.00 0.00 C+0 HETATM 6 C UNK 0 1.647 -5.389 0.857 0.00 0.00 C+0 HETATM 7 C UNK 0 2.316 -6.367 1.832 0.00 0.00 C+0 HETATM 8 C UNK 0 0.590 -6.111 0.086 0.00 0.00 C+0 HETATM 9 O UNK 0 0.335 -7.354 0.704 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.735 -5.391 0.040 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.872 -6.204 0.621 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.090 -5.899 1.974 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.148 -6.048 -0.143 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.769 -7.416 -0.458 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.217 -5.310 0.665 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.104 -6.214 1.271 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.040 -4.515 -0.335 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.353 -4.058 0.234 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.253 -3.609 -0.893 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.677 -3.555 -0.387 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.819 -2.317 -1.520 0.00 0.00 C+0 HETATM 22 O UNK 0 -7.181 -2.379 -2.885 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.444 -1.103 -0.881 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.380 -0.152 -0.327 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.111 -0.695 -0.474 0.00 0.00 O+0 HETATM 26 O UNK 0 -6.433 1.012 -1.066 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.399 2.158 -0.307 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.388 3.345 -1.268 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.526 4.409 -0.602 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.828 5.691 -1.065 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.256 6.659 -0.172 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.358 6.330 1.059 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.596 8.035 -0.561 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.022 8.821 0.624 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.051 8.269 1.750 0.00 0.00 O+0 HETATM 36 O UNK 0 -7.386 10.153 0.507 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.082 4.036 -0.879 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.253 5.326 -0.914 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.932 5.585 -2.230 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.068 5.156 -0.021 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.802 5.447 -0.837 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.531 6.786 -0.692 0.00 0.00 O+0 HETATM 43 C UNK 0 0.282 4.572 -0.218 0.00 0.00 C+0 HETATM 44 C UNK 0 1.623 4.747 -0.882 0.00 0.00 C+0 HETATM 45 O UNK 0 1.626 6.043 -1.437 0.00 0.00 O+0 HETATM 46 C UNK 0 2.715 4.607 0.121 0.00 0.00 C+0 HETATM 47 C UNK 0 2.572 5.302 1.436 0.00 0.00 C+0 HETATM 48 C UNK 0 3.799 3.894 -0.110 0.00 0.00 C+0 HETATM 49 C UNK 0 3.941 2.964 -1.204 0.00 0.00 C+0 HETATM 50 C UNK 0 3.056 1.994 -1.367 0.00 0.00 C+0 HETATM 51 C UNK 0 2.552 1.097 -0.358 0.00 0.00 C+0 HETATM 52 C UNK 0 2.311 1.687 1.018 0.00 0.00 C+0 HETATM 53 C UNK 0 3.465 -0.097 -0.173 0.00 0.00 C+0 HETATM 54 C UNK 0 4.575 -0.088 -1.170 0.00 0.00 C+0 HETATM 55 C UNK 0 4.155 -0.159 -2.605 0.00 0.00 C+0 HETATM 56 C UNK 0 5.649 -1.151 -0.896 0.00 0.00 C+0 HETATM 57 C UNK 0 6.301 -0.956 0.449 0.00 0.00 C+0 HETATM 58 C UNK 0 7.375 -1.993 0.710 0.00 0.00 C+0 HETATM 59 C UNK 0 8.409 -1.867 -0.336 0.00 0.00 C+0 HETATM 60 C UNK 0 9.681 -1.579 -0.059 0.00 0.00 C+0 HETATM 61 C UNK 0 10.661 -1.469 -1.157 0.00 0.00 C+0 HETATM 62 C UNK 0 11.256 -0.095 -1.182 0.00 0.00 C+0 HETATM 63 C UNK 0 11.957 0.175 0.127 0.00 0.00 C+0 HETATM 64 N UNK 0 12.517 1.512 0.033 0.00 0.00 N+0 HETATM 65 C UNK 0 11.805 2.508 0.383 0.00 0.00 C+0 HETATM 66 N UNK 0 10.499 2.332 0.853 0.00 0.00 N+0 HETATM 67 N UNK 0 12.362 3.813 0.286 0.00 0.00 N+0 HETATM 68 O UNK 0 2.715 -1.307 -0.222 0.00 0.00 O+0 HETATM 69 C UNK 0 2.105 -1.941 0.833 0.00 0.00 C+0 HETATM 70 O UNK 0 0.826 -1.928 1.021 0.00 0.00 O+0 HETATM 71 C UNK 0 -7.570 2.340 0.603 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.873 1.002 1.246 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.283 1.129 2.561 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.707 0.053 1.137 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.627 0.438 1.894 0.00 0.00 O+0 HETATM 76 H UNK 0 1.623 -1.887 3.466 0.00 0.00 H+0 HETATM 77 H UNK 0 2.300 -3.508 3.814 0.00 0.00 H+0 HETATM 78 H UNK 0 3.428 -2.129 3.786 0.00 0.00 H+0 HETATM 79 H UNK 0 4.664 -3.663 2.260 0.00 0.00 H+0 HETATM 80 H UNK 0 4.730 -4.435 -0.240 0.00 0.00 H+0 HETATM 81 H UNK 0 2.538 -4.938 -1.182 0.00 0.00 H+0 HETATM 82 H UNK 0 1.201 -4.611 1.471 0.00 0.00 H+0 HETATM 83 H UNK 0 3.209 -6.774 1.282 0.00 0.00 H+0 HETATM 84 H UNK 0 2.625 -5.854 2.766 0.00 0.00 H+0 HETATM 85 H UNK 0 1.687 -7.227 2.067 0.00 0.00 H+0 HETATM 86 H UNK 0 0.962 -6.377 -0.945 0.00 0.00 H+0 HETATM 87 H UNK 0 0.259 -8.082 0.059 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.636 -4.452 0.594 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.935 -5.156 -1.028 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.593 -7.286 0.597 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.627 -6.656 2.344 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.983 -5.557 -1.121 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.159 -7.884 0.471 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.027 -8.060 -0.935 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.661 -7.247 -1.106 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.784 -4.664 1.437 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.716 -6.569 0.567 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.448 -3.645 -0.663 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.251 -5.190 -1.184 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.870 -4.897 0.744 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.270 -3.212 0.937 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.231 -4.427 -1.665 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.333 -2.926 -1.032 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.735 -3.240 0.679 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.105 -4.578 -0.423 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.712 -2.271 -1.519 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.063 -2.820 -2.975 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.138 -1.450 -0.102 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.082 -0.580 -1.644 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.901 -1.385 0.201 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.481 2.162 0.320 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.398 3.751 -1.431 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.899 3.047 -2.232 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.684 4.345 0.475 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.458 7.973 -1.269 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.705 8.477 -1.037 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.079 10.809 1.210 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.672 3.325 -0.135 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.048 3.527 -1.865 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.849 6.179 -0.519 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.342 6.395 -2.590 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.091 5.785 0.889 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.013 4.095 0.365 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.946 5.203 -1.909 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.719 7.321 -1.502 0.00 0.00 H+0 HETATM 126 H UNK 0 0.302 4.749 0.877 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.050 3.498 -0.335 0.00 0.00 H+0 HETATM 128 H UNK 0 1.732 4.055 -1.722 0.00 0.00 H+0 HETATM 129 H UNK 0 2.103 6.085 -2.285 0.00 0.00 H+0 HETATM 130 H UNK 0 3.541 5.830 1.680 0.00 0.00 H+0 HETATM 131 H UNK 0 1.812 6.105 1.407 0.00 0.00 H+0 HETATM 132 H UNK 0 2.430 4.559 2.221 0.00 0.00 H+0 HETATM 133 H UNK 0 4.638 4.049 0.575 0.00 0.00 H+0 HETATM 134 H UNK 0 4.795 3.052 -1.915 0.00 0.00 H+0 HETATM 135 H UNK 0 2.671 1.884 -2.411 0.00 0.00 H+0 HETATM 136 H UNK 0 1.536 0.719 -0.719 0.00 0.00 H+0 HETATM 137 H UNK 0 1.401 2.271 1.115 0.00 0.00 H+0 HETATM 138 H UNK 0 2.123 0.773 1.678 0.00 0.00 H+0 HETATM 139 H UNK 0 3.229 2.118 1.458 0.00 0.00 H+0 HETATM 140 H UNK 0 3.934 -0.020 0.832 0.00 0.00 H+0 HETATM 141 H UNK 0 5.181 0.874 -1.089 0.00 0.00 H+0 HETATM 142 H UNK 0 3.083 -0.405 -2.751 0.00 0.00 H+0 HETATM 143 H UNK 0 4.524 0.685 -3.213 0.00 0.00 H+0 HETATM 144 H UNK 0 4.684 -1.059 -3.059 0.00 0.00 H+0 HETATM 145 H UNK 0 5.160 -2.132 -0.972 0.00 0.00 H+0 HETATM 146 H UNK 0 6.440 -1.006 -1.665 0.00 0.00 H+0 HETATM 147 H UNK 0 5.591 -0.993 1.303 0.00 0.00 H+0 HETATM 148 H UNK 0 6.801 0.038 0.524 0.00 0.00 H+0 HETATM 149 H UNK 0 6.942 -3.020 0.778 0.00 0.00 H+0 HETATM 150 H UNK 0 7.832 -1.799 1.697 0.00 0.00 H+0 HETATM 151 H UNK 0 8.152 -2.011 -1.358 0.00 0.00 H+0 HETATM 152 H UNK 0 9.949 -1.442 0.961 0.00 0.00 H+0 HETATM 153 H UNK 0 11.435 -2.264 -1.023 0.00 0.00 H+0 HETATM 154 H UNK 0 10.153 -1.640 -2.142 0.00 0.00 H+0 HETATM 155 H UNK 0 11.965 -0.037 -2.036 0.00 0.00 H+0 HETATM 156 H UNK 0 10.468 0.678 -1.315 0.00 0.00 H+0 HETATM 157 H UNK 0 11.198 0.120 0.950 0.00 0.00 H+0 HETATM 158 H UNK 0 12.739 -0.576 0.273 0.00 0.00 H+0 HETATM 159 H UNK 0 9.693 2.504 0.227 0.00 0.00 H+0 HETATM 160 H UNK 0 10.286 2.027 1.827 0.00 0.00 H+0 HETATM 161 H UNK 0 12.307 4.459 1.088 0.00 0.00 H+0 HETATM 162 H UNK 0 12.813 4.082 -0.598 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.259 3.049 1.416 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.444 2.792 0.122 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.714 0.557 0.672 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.103 2.038 2.867 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.051 -0.934 1.522 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.755 0.195 1.491 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 69 CONECT 3 2 4 79 CONECT 4 3 5 80 CONECT 5 4 6 81 CONECT 6 5 7 8 82 CONECT 7 6 83 84 85 CONECT 8 6 9 10 86 CONECT 9 8 87 CONECT 10 8 11 88 89 CONECT 11 10 12 13 90 CONECT 12 11 91 CONECT 13 11 14 15 92 CONECT 14 13 93 94 95 CONECT 15 13 16 17 96 CONECT 16 15 97 CONECT 17 15 18 98 99 CONECT 18 17 19 100 101 CONECT 19 18 20 21 102 CONECT 20 19 103 104 105 CONECT 21 19 22 23 106 CONECT 22 21 107 CONECT 23 21 24 108 109 CONECT 24 23 25 26 74 CONECT 25 24 110 CONECT 26 24 27 CONECT 27 26 28 71 111 CONECT 28 27 29 112 113 CONECT 29 28 30 37 114 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 115 116 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 117 CONECT 37 29 38 118 119 CONECT 38 37 39 40 120 CONECT 39 38 121 CONECT 40 38 41 122 123 CONECT 41 40 42 43 124 CONECT 42 41 125 CONECT 43 41 44 126 127 CONECT 44 43 45 46 128 CONECT 45 44 129 CONECT 46 44 47 48 CONECT 47 46 130 131 132 CONECT 48 46 49 133 CONECT 49 48 50 134 CONECT 50 49 51 135 CONECT 51 50 52 53 136 CONECT 52 51 137 138 139 CONECT 53 51 54 68 140 CONECT 54 53 55 56 141 CONECT 55 54 142 143 144 CONECT 56 54 57 145 146 CONECT 57 56 58 147 148 CONECT 58 57 59 149 150 CONECT 59 58 60 151 CONECT 60 59 61 152 CONECT 61 60 62 153 154 CONECT 62 61 63 155 156 CONECT 63 62 64 157 158 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 159 160 CONECT 67 65 161 162 CONECT 68 53 69 CONECT 69 68 70 2 CONECT 70 69 CONECT 71 27 72 163 164 CONECT 72 71 73 74 165 CONECT 73 72 166 CONECT 74 72 75 24 167 CONECT 75 74 168 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 6 CONECT 83 7 CONECT 84 7 CONECT 85 7 CONECT 86 8 CONECT 87 9 CONECT 88 10 CONECT 89 10 CONECT 90 11 CONECT 91 12 CONECT 92 13 CONECT 93 14 CONECT 94 14 CONECT 95 14 CONECT 96 15 CONECT 97 16 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 19 CONECT 103 20 CONECT 104 20 CONECT 105 20 CONECT 106 21 CONECT 107 22 CONECT 108 23 CONECT 109 23 CONECT 110 25 CONECT 111 27 CONECT 112 28 CONECT 113 28 CONECT 114 29 CONECT 115 33 CONECT 116 33 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 38 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 45 CONECT 130 47 CONECT 131 47 CONECT 132 47 CONECT 133 48 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 52 CONECT 139 52 CONECT 140 53 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 57 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 62 CONECT 156 62 CONECT 157 63 CONECT 158 63 CONECT 159 66 CONECT 160 66 CONECT 161 67 CONECT 162 67 CONECT 163 71 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 74 CONECT 168 75 MASTER 0 0 0 0 0 0 0 0 168 0 338 0 END SMILES for NP0004800 (Azalomycin F3a)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\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=C(N([H])[H])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])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0004800 (Azalomycin F3a)InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)27-41(73-50(69)30-49(67)68)25-39(59)24-40(60)26-44(32)62/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15-,19-14-,32-17-,37-20-/t33-,34+,35+,36-,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,48-,51-,52-,55+/m0/s1 3D Structure for NP0004800 (Azalomycin F3a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H93N3O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1068.3530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1067.65050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,3R,5R,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26S,27R,30R,31S,33R,34S,35S)-15-[(2R,6E)-10-[(diaminomethylidene)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-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,5R,7R,9R,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26S,27R,30R,31S,33R,34S,35S)-15-[(2R,6E)-10-[(diaminomethylidene)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-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 | CC(CCC\C=C\CCCN=C(N)N)C1OC(=O)\C(C)=C/C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)\C(C)=C/C=C\C1C)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)27-41(73-50(69)30-49(67)68)25-39(59)24-40(60)26-44(32)62/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15-,19-14-,32-17-,37-20- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UVUPYXTUQSCQRV-QDMXRTSESA-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 | NPA005717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 57260812 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584683 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
