Showing NP-Card for Cyclothiazomycin b1 (NP0006590)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:33:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006590 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyclothiazomycin b1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyclothiazomycin B1 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cyclothiazomycin b1 is found in Streptomyces. Cyclothiazomycin b1 was first documented in 2006 (PMID: 17010619). Based on a literature review very few articles have been published on Cyclothiazomycin B1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006590 (Cyclothiazomycin b1)
Mrv1652307012119063D
171180 0 0 0 0 999 V2000
-7.9736 7.3655 -4.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2420 2.7402 -1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6893 -0.5457 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4396 2.2505 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006590 (Cyclothiazomycin b1) RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
-7.9736 7.3655 -4.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2827 7.0310 -3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 5.8226 -3.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5079 4.8217 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 4.4723 -1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6913 4.1321 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7728 3.9239 -2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7933 2.7085 -3.7459 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6293 2.3298 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 2.7402 -1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 1.7208 -2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 1.9044 -3.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 0.9399 -2.6127 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 0.3413 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0325 0.9389 -1.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 -0.5457 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 -0.2788 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -1.3181 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -2.6370 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 -2.8707 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -1.8462 -0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 -4.2104 -0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5547 -4.9157 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 -5.0363 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -5.8517 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -6.9661 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 -5.5244 -1.9359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8295 -5.5890 -3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 -6.8504 -3.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -7.6277 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -6.5058 -2.3646 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 -6.3758 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -7.1921 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -5.5221 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 -5.8672 -3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 -5.0903 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -4.3871 -3.8314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -3.2698 -3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -2.9366 -4.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 -2.4068 -2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -3.0264 -1.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 -2.7355 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 -3.6302 -0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4323 -1.3612 -1.2443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5552 -1.4467 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 -0.0922 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -0.1875 -3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3634 -1.1055 -3.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4965 -1.2887 -3.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6654 -1.4358 -3.3348 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4477 -1.3237 -5.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -1.0699 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 -0.6247 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -1.2638 2.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4462 0.5184 1.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1333 1.5205 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 -0.0098 1.9500 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 0.4688 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 0.6551 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 0.7836 4.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 1.8811 5.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 2.3589 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 0.0334 5.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -1.3597 5.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3516 -1.8491 5.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -2.3832 5.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9915 -3.6629 4.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 -4.5183 4.0541 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 -3.0397 4.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -2.0947 4.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 -2.8079 4.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4550 -2.3682 5.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 -3.4024 6.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -3.1591 7.8519 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -4.4982 6.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 -3.8930 3.5261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 -3.7256 2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 -4.6623 3.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 1.3740 -0.2052 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 1.9764 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 3.4729 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5324 4.1028 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 4.9821 -1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 3.6903 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 4.0638 -0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 4.6110 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 4.2304 -0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 5.6393 0.9424 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4181 6.2521 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 7.9086 1.7222 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 7.7819 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 6.5998 0.8243 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 8.7878 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 10.0293 1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 10.6279 1.3857 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 9.2845 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 8.4581 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 8.9785 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5010 9.4900 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4880 8.8002 -1.1252 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3030 7.9195 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 8.1943 -1.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5653 8.2973 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9574 6.7541 -5.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 5.6963 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0874 4.5358 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9811 4.8206 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6124 3.4368 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 2.5286 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 0.7073 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 -0.7976 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 -3.9787 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 -4.7413 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0835 -4.4480 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 -5.9863 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 -5.0885 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -4.5062 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 -5.7694 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 -4.6791 -3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 -6.6088 -4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -7.4306 -4.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -8.0436 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -8.4264 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 -6.7387 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 -4.0446 -3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -5.0327 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0941 -5.5853 -4.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6771 -4.3065 -4.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -2.2945 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -1.3880 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 -3.7784 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -0.6639 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 -2.1347 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 -1.7949 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5093 0.6872 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 0.2540 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7954 0.8328 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 -0.4439 -4.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2886 -1.6357 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5379 -1.5745 -3.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9896 -2.1059 -5.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8688 -0.5616 -5.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -1.2165 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 2.0768 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 1.0102 2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 2.2505 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 -0.8354 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 2.4788 4.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 1.8206 6.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 3.4237 6.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 2.1927 7.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 0.6237 5.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 -2.6269 6.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 -3.4761 3.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -4.2630 5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 -1.8804 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 -1.4480 5.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 -2.3138 5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -3.5254 8.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -2.6081 8.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 -4.8492 3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 1.3918 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 1.8218 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 3.6642 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 3.3879 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 4.0696 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 5.0643 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 6.3579 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 5.7624 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0520 10.4972 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7653 10.1661 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 2 0
35 36 1 0
34 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
44 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 1
55 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 2 0
61 62 1 0
60 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
71 76 1 0
76 77 1 0
77 78 2 0
55 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
81 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 2 0
91 93 1 0
93 94 2 0
94 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
98 99 2 0
99100 1 0
100101 1 0
101102 2 0
101 2 1 0
10 6 1 0
15 11 1 0
21 16 2 0
31 27 1 0
70 66 1 0
92 88 1 0
97 93 1 0
102 98 1 0
77 19 1 0
1103 1 0
1104 1 0
3105 1 0
6106 1 1
7107 1 0
7108 1 0
12109 1 0
17110 1 0
18111 1 0
22112 1 6
23113 1 0
23114 1 0
23115 1 0
24116 1 0
27117 1 1
28118 1 0
28119 1 0
29120 1 0
29121 1 0
30122 1 0
30123 1 0
35124 1 0
36125 1 0
36126 1 0
36127 1 0
37128 1 0
40129 1 0
40130 1 0
41131 1 0
44132 1 6
45133 1 0
45134 1 0
46135 1 0
46136 1 0
47137 1 0
47138 1 0
48139 1 0
50140 1 0
51141 1 0
51142 1 0
52143 1 0
56144 1 0
56145 1 0
56146 1 0
57147 1 0
61148 1 0
62149 1 0
62150 1 0
62151 1 0
63152 1 0
66153 1 1
67154 1 0
67155 1 0
71156 1 6
72157 1 0
72158 1 0
74159 1 0
74160 1 0
76161 1 0
80162 1 0
80163 1 0
81164 1 1
84165 1 0
85166 1 0
88167 1 1
89168 1 0
89169 1 0
94170 1 0
99171 1 0
M END
3D SDF for NP0006590 (Cyclothiazomycin b1)
Mrv1652307012119063D
171180 0 0 0 0 999 V2000
-7.9736 7.3655 -4.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2827 7.0310 -3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 5.8226 -3.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5079 4.8217 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 4.4723 -1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6913 4.1321 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7728 3.9239 -2.7390 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7933 2.7085 -3.7459 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6293 2.3298 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 2.7402 -1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 1.7208 -2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 1.9044 -3.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 0.9399 -2.6127 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 0.3413 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0325 0.9389 -1.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 -0.5457 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 -0.2788 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -1.3181 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -2.6370 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 -2.8707 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -1.8462 -0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 -4.2104 -0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5547 -4.9157 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 -5.0363 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -5.8517 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -6.9661 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 -5.5244 -1.9359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8295 -5.5890 -3.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4915 -6.8504 -3.8393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6662 -7.6277 -2.8238 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1924 -6.5058 -2.3646 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 -6.3758 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -7.1921 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -5.5221 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 -5.8672 -3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 -5.0903 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -4.3871 -3.8314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -3.2698 -3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -2.9366 -4.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 -2.4068 -2.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4682 -3.0264 -1.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 -2.7355 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 -3.6302 -0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4323 -1.3612 -1.2443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5552 -1.4467 -2.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2196 -0.0922 -2.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3290 -0.1875 -3.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3634 -1.1055 -3.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4965 -1.2887 -3.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6654 -1.4358 -3.3348 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4477 -1.3237 -5.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -1.0699 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 -0.6247 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -1.2638 2.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4462 0.5184 1.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1333 1.5205 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 -0.0098 1.9500 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 0.4688 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 0.6551 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 0.7836 4.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 1.8811 5.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 2.3589 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 0.0334 5.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -1.3597 5.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3516 -1.8491 5.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -2.3832 5.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9915 -3.6629 4.6117 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4395 -4.5183 4.0541 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 -3.0397 4.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -2.0947 4.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 -2.8079 4.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4550 -2.3682 5.4361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1426 -3.4024 6.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -3.1591 7.8519 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -4.4982 6.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 -3.8930 3.5261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 -3.7256 2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 -4.6623 3.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 1.3740 -0.2052 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 1.9764 -0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3074 3.4729 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5324 4.1028 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 4.9821 -1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 3.6903 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 4.0638 -0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 4.6110 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 4.2304 -0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 5.6393 0.9424 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4181 6.2521 1.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0770 7.9086 1.7222 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 7.7819 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 6.5998 0.8243 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8921 8.7878 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 10.0293 1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4142 10.6279 1.3857 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 9.2845 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 8.4581 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 8.9785 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5010 9.4900 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4880 8.8002 -1.1252 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3030 7.9195 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 8.1943 -1.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5653 8.2973 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9574 6.7541 -5.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 5.6963 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0874 4.5358 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9811 4.8206 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6124 3.4368 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 2.5286 -4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 0.7073 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 -0.7976 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 -3.9787 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 -4.7413 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0835 -4.4480 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 -5.9863 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 -5.0885 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -4.5062 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 -5.7694 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 -4.6791 -3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 -6.6088 -4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -7.4306 -4.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -8.0436 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -8.4264 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 -6.7387 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 -4.0446 -3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -5.0327 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0941 -5.5853 -4.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6771 -4.3065 -4.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -2.2945 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -1.3880 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 -3.7784 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -0.6639 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 -2.1347 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 -1.7949 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5093 0.6872 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 0.2540 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7954 0.8328 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 -0.4439 -4.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2886 -1.6357 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5379 -1.5745 -3.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9896 -2.1059 -5.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8688 -0.5616 -5.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -1.2165 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 2.0768 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 1.0102 2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 2.2505 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 -0.8354 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 2.4788 4.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 1.8206 6.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 3.4237 6.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 2.1927 7.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 0.6237 5.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 -2.6269 6.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 -3.4761 3.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -4.2630 5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 -1.8804 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 -1.4480 5.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 -2.3138 5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -3.5254 8.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -2.6081 8.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 -4.8492 3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 1.3918 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 1.8218 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 3.6642 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 3.3879 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 4.0696 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 5.0643 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 6.3579 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 5.7624 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0520 10.4972 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7653 10.1661 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 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 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 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 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 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
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
44 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 2 0 0 0 0
71 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
55 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
81 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
101 2 1 0 0 0 0
10 6 1 0 0 0 0
15 11 1 0 0 0 0
21 16 2 0 0 0 0
31 27 1 0 0 0 0
70 66 1 0 0 0 0
92 88 1 0 0 0 0
97 93 1 0 0 0 0
102 98 1 0 0 0 0
77 19 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
3105 1 0 0 0 0
6106 1 1 0 0 0
7107 1 0 0 0 0
7108 1 0 0 0 0
12109 1 0 0 0 0
17110 1 0 0 0 0
18111 1 0 0 0 0
22112 1 6 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 0 0 0 0
27117 1 1 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
35124 1 0 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
37128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
44132 1 6 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
48139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 0 0 0 0
56144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
61148 1 0 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
62151 1 0 0 0 0
63152 1 0 0 0 0
66153 1 1 0 0 0
67154 1 0 0 0 0
67155 1 0 0 0 0
71156 1 6 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
74159 1 0 0 0 0
74160 1 0 0 0 0
76161 1 0 0 0 0
80162 1 0 0 0 0
80163 1 0 0 0 0
81164 1 1 0 0 0
84165 1 0 0 0 0
85166 1 0 0 0 0
88167 1 1 0 0 0
89168 1 0 0 0 0
89169 1 0 0 0 0
94170 1 0 0 0 0
99171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006590
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=C([H])SC(=N2)C(=C([H])[H])N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=NC3=C(C([H])=C2[H])C(=O)N([H])[C@]([H])(C2=N[C@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@](SC1([H])[H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])[H])C([H])([H])S2)C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6-,29-7-/t25-,30-,32-,33+,34-,35+,39-,40-,61+/m0/s1
> <INCHI_KEY>
GMFKDKZZMAPRGJ-GLERVACHSA-N
> <FORMULA>
C61H69N21O13S7
> <MOLECULAR_WEIGHT>
1528.78
> <EXACT_MASS>
1527.342869584
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
153.3708459353295
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(12S,27S,30R,33R,36S,42Z,48S,51S,55S,59R,62Z)-36-(3-carbamimidamidopropyl)-55-(carbamoylmethyl)-42,62-diethylidene-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
-3.6035454856064675
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.634221259454007
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3724960901066328
> <JCHEM_PKA_STRONGEST_BASIC>
11.21646603148121
> <JCHEM_POLAR_SURFACE_AREA>
513.1399999999999
> <JCHEM_REFRACTIVITY>
412.08920000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12S,27S,30R,33R,36S,42Z,48S,51S,55S,59R,62Z)-36-(3-carbamimidamidopropyl)-55-(carbamoylmethyl)-42,62-diethylidene-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006590 (Cyclothiazomycin b1) RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
-7.9736 7.3655 -4.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2827 7.0310 -3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 5.8226 -3.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5079 4.8217 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 4.4723 -1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6913 4.1321 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7728 3.9239 -2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7933 2.7085 -3.7459 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6293 2.3298 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 2.7402 -1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 1.7208 -2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 1.9044 -3.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 0.9399 -2.6127 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 0.3413 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0325 0.9389 -1.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 -0.5457 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 -0.2788 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -1.3181 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -2.6370 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 -2.8707 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -1.8462 -0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 -4.2104 -0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5547 -4.9157 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 -5.0363 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -5.8517 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 -6.9661 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 -5.5244 -1.9359 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8295 -5.5890 -3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 -6.8504 -3.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -7.6277 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -6.5058 -2.3646 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 -6.3758 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -7.1921 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -5.5221 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 -5.8672 -3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 -5.0903 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -4.3871 -3.8314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -3.2698 -3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -2.9366 -4.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 -2.4068 -2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -3.0264 -1.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 -2.7355 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 -3.6302 -0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4323 -1.3612 -1.2443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5552 -1.4467 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 -0.0922 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -0.1875 -3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3634 -1.1055 -3.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4965 -1.2887 -3.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6654 -1.4358 -3.3348 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4477 -1.3237 -5.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -1.0699 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 -0.6247 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -1.2638 2.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4462 0.5184 1.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1333 1.5205 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 -0.0098 1.9500 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 0.4688 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 0.6551 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 0.7836 4.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 1.8811 5.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 2.3589 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 0.0334 5.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -1.3597 5.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3516 -1.8491 5.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 -2.3832 5.0885 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9915 -3.6629 4.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 -4.5183 4.0541 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 -3.0397 4.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -2.0947 4.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0325 -2.8079 4.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4550 -2.3682 5.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 -3.4024 6.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -3.1591 7.8519 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -4.4982 6.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3417 3.6642 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0520 10.4972 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7653 10.1661 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006590 (Cyclothiazomycin b1)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 -7.974 7.365 -4.255 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.283 7.031 -3.176 0.00 0.00 C+0 HETATM 3 N UNK 0 -6.519 5.823 -3.220 0.00 0.00 N+0 HETATM 4 C UNK 0 -6.508 4.822 -2.209 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.381 4.472 -1.726 0.00 0.00 O+0 HETATM 6 C UNK 0 -7.691 4.132 -1.655 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.773 3.924 -2.739 0.00 0.00 C+0 HETATM 8 S UNK 0 -7.793 2.708 -3.746 0.00 0.00 S+0 HETATM 9 C UNK 0 -6.629 2.330 -2.452 0.00 0.00 C+0 HETATM 10 N UNK 0 -7.242 2.740 -1.392 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.268 1.721 -2.417 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.217 1.904 -3.310 0.00 0.00 C+0 HETATM 13 S UNK 0 -3.006 0.940 -2.613 0.00 0.00 S+0 HETATM 14 C UNK 0 -3.879 0.341 -1.214 0.00 0.00 C+0 HETATM 15 N UNK 0 -5.032 0.939 -1.409 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.689 -0.546 -0.022 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.669 -0.279 1.293 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.479 -1.318 2.266 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.309 -2.637 1.915 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.336 -2.871 0.536 0.00 0.00 C+0 HETATM 21 N UNK 0 -3.517 -1.846 -0.308 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.203 -4.210 -0.171 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.555 -4.916 0.042 0.00 0.00 C+0 HETATM 24 N UNK 0 -2.139 -5.036 0.209 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.312 -5.852 -0.585 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.971 -6.966 -0.080 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.813 -5.524 -1.936 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.829 -5.589 -3.022 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.492 -6.850 -3.839 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.666 -7.628 -2.824 0.00 0.00 C+0 HETATM 31 N UNK 0 0.192 -6.506 -2.365 0.00 0.00 N+0 HETATM 32 C UNK 0 1.597 -6.376 -2.307 0.00 0.00 C+0 HETATM 33 O UNK 0 2.126 -7.192 -1.413 0.00 0.00 O+0 HETATM 34 C UNK 0 2.498 -5.522 -3.052 0.00 0.00 C+0 HETATM 35 C UNK 0 3.811 -5.867 -3.022 0.00 0.00 C+0 HETATM 36 C UNK 0 4.864 -5.090 -3.740 0.00 0.00 C+0 HETATM 37 N UNK 0 2.220 -4.387 -3.831 0.00 0.00 N+0 HETATM 38 C UNK 0 1.404 -3.270 -3.524 0.00 0.00 C+0 HETATM 39 O UNK 0 0.457 -2.937 -4.279 0.00 0.00 O+0 HETATM 40 C UNK 0 1.600 -2.407 -2.299 0.00 0.00 C+0 HETATM 41 N UNK 0 2.468 -3.026 -1.339 0.00 0.00 N+0 HETATM 42 C UNK 0 3.838 -2.736 -1.138 0.00 0.00 C+0 HETATM 43 O UNK 0 4.686 -3.630 -0.847 0.00 0.00 O+0 HETATM 44 C UNK 0 4.432 -1.361 -1.244 0.00 0.00 C+0 HETATM 45 C UNK 0 5.555 -1.447 -2.267 0.00 0.00 C+0 HETATM 46 C UNK 0 6.220 -0.092 -2.445 0.00 0.00 C+0 HETATM 47 C UNK 0 7.329 -0.188 -3.438 0.00 0.00 C+0 HETATM 48 N UNK 0 8.363 -1.105 -3.060 0.00 0.00 N+0 HETATM 49 C UNK 0 9.496 -1.289 -3.888 0.00 0.00 C+0 HETATM 50 N UNK 0 10.665 -1.436 -3.335 0.00 0.00 N+0 HETATM 51 N UNK 0 9.448 -1.324 -5.303 0.00 0.00 N+0 HETATM 52 N UNK 0 5.026 -1.070 0.042 0.00 0.00 N+0 HETATM 53 C UNK 0 4.371 -0.625 1.200 0.00 0.00 C+0 HETATM 54 O UNK 0 4.580 -1.264 2.285 0.00 0.00 O+0 HETATM 55 C UNK 0 3.446 0.518 1.337 0.00 0.00 C+0 HETATM 56 C UNK 0 4.133 1.521 2.248 0.00 0.00 C+0 HETATM 57 N UNK 0 2.241 -0.010 1.950 0.00 0.00 N+0 HETATM 58 C UNK 0 1.601 0.469 3.111 0.00 0.00 C+0 HETATM 59 O UNK 0 0.334 0.655 3.023 0.00 0.00 O+0 HETATM 60 C UNK 0 2.197 0.784 4.411 0.00 0.00 C+0 HETATM 61 C UNK 0 1.682 1.881 5.011 0.00 0.00 C+0 HETATM 62 C UNK 0 2.159 2.359 6.334 0.00 0.00 C+0 HETATM 63 N UNK 0 3.233 0.033 5.040 0.00 0.00 N+0 HETATM 64 C UNK 0 3.282 -1.360 5.312 0.00 0.00 C+0 HETATM 65 O UNK 0 4.352 -1.849 5.843 0.00 0.00 O+0 HETATM 66 C UNK 0 2.291 -2.383 5.088 0.00 0.00 C+0 HETATM 67 C UNK 0 2.991 -3.663 4.612 0.00 0.00 C+0 HETATM 68 S UNK 0 1.440 -4.518 4.054 0.00 0.00 S+0 HETATM 69 C UNK 0 0.427 -3.040 4.094 0.00 0.00 C+0 HETATM 70 N UNK 0 1.281 -2.095 4.159 0.00 0.00 N+0 HETATM 71 C UNK 0 -1.032 -2.808 4.062 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.455 -2.368 5.436 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.143 -3.402 6.486 0.00 0.00 C+0 HETATM 74 N UNK 0 -1.438 -3.159 7.852 0.00 0.00 N+0 HETATM 75 O UNK 0 -0.618 -4.498 6.181 0.00 0.00 O+0 HETATM 76 N UNK 0 -1.780 -3.893 3.526 0.00 0.00 N+0 HETATM 77 C UNK 0 -3.079 -3.726 2.873 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.888 -4.662 3.300 0.00 0.00 O+0 HETATM 79 S UNK 0 3.092 1.374 -0.205 0.00 0.00 S+0 HETATM 80 C UNK 0 1.414 1.976 -0.351 0.00 0.00 C+0 HETATM 81 C UNK 0 1.307 3.473 -0.117 0.00 0.00 C+0 HETATM 82 C UNK 0 2.532 4.103 -0.726 0.00 0.00 C+0 HETATM 83 O UNK 0 2.483 4.982 -1.612 0.00 0.00 O+0 HETATM 84 O UNK 0 3.778 3.690 -0.292 0.00 0.00 O+0 HETATM 85 N UNK 0 0.152 4.064 -0.750 0.00 0.00 N+0 HETATM 86 C UNK 0 -0.976 4.611 -0.138 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.146 4.230 -0.501 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.952 5.639 0.942 0.00 0.00 C+0 HETATM 89 C UNK 0 0.418 6.252 1.107 0.00 0.00 C+0 HETATM 90 S UNK 0 -0.077 7.909 1.722 0.00 0.00 S+0 HETATM 91 C UNK 0 -1.787 7.782 1.218 0.00 0.00 C+0 HETATM 92 N UNK 0 -1.956 6.600 0.824 0.00 0.00 N+0 HETATM 93 C UNK 0 -2.892 8.788 1.200 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.859 10.029 1.803 0.00 0.00 C+0 HETATM 95 S UNK 0 -4.414 10.628 1.386 0.00 0.00 S+0 HETATM 96 C UNK 0 -4.982 9.284 0.493 0.00 0.00 C+0 HETATM 97 N UNK 0 -3.965 8.458 0.560 0.00 0.00 N+0 HETATM 98 C UNK 0 -6.259 8.979 -0.245 0.00 0.00 C+0 HETATM 99 C UNK 0 -7.501 9.490 0.089 0.00 0.00 C+0 HETATM 100 S UNK 0 -8.488 8.800 -1.125 0.00 0.00 S+0 HETATM 101 C UNK 0 -7.303 7.920 -1.973 0.00 0.00 C+0 HETATM 102 N UNK 0 -6.218 8.194 -1.290 0.00 0.00 N+0 HETATM 103 H UNK 0 -8.565 8.297 -4.226 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.957 6.754 -5.141 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.915 5.696 -4.103 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.087 4.536 -0.733 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.981 4.821 -3.306 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.612 3.437 -2.250 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.225 2.529 -4.221 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.782 0.707 1.863 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.508 -0.798 3.273 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.077 -3.979 -1.254 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.188 -4.741 -0.878 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.083 -4.448 0.869 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.419 -5.986 0.205 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.912 -5.088 1.247 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.368 -4.506 -1.822 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.873 -5.769 -2.697 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.811 -4.679 -3.666 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.901 -6.609 -4.742 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.368 -7.431 -4.119 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.280 -8.044 -2.034 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.159 -8.426 -3.331 0.00 0.00 H+0 HETATM 124 H UNK 0 4.092 -6.739 -2.455 0.00 0.00 H+0 HETATM 125 H UNK 0 4.520 -4.045 -3.898 0.00 0.00 H+0 HETATM 126 H UNK 0 5.756 -5.033 -3.066 0.00 0.00 H+0 HETATM 127 H UNK 0 5.094 -5.585 -4.695 0.00 0.00 H+0 HETATM 128 H UNK 0 2.677 -4.306 -4.814 0.00 0.00 H+0 HETATM 129 H UNK 0 0.601 -2.295 -1.847 0.00 0.00 H+0 HETATM 130 H UNK 0 1.912 -1.388 -2.601 0.00 0.00 H+0 HETATM 131 H UNK 0 2.029 -3.778 -0.720 0.00 0.00 H+0 HETATM 132 H UNK 0 3.645 -0.664 -1.562 0.00 0.00 H+0 HETATM 133 H UNK 0 6.335 -2.135 -1.878 0.00 0.00 H+0 HETATM 134 H UNK 0 5.218 -1.795 -3.255 0.00 0.00 H+0 HETATM 135 H UNK 0 5.509 0.687 -2.783 0.00 0.00 H+0 HETATM 136 H UNK 0 6.667 0.254 -1.481 0.00 0.00 H+0 HETATM 137 H UNK 0 7.795 0.833 -3.533 0.00 0.00 H+0 HETATM 138 H UNK 0 6.979 -0.444 -4.457 0.00 0.00 H+0 HETATM 139 H UNK 0 8.289 -1.636 -2.186 0.00 0.00 H+0 HETATM 140 H UNK 0 11.538 -1.575 -3.897 0.00 0.00 H+0 HETATM 141 H UNK 0 8.990 -2.106 -5.853 0.00 0.00 H+0 HETATM 142 H UNK 0 9.869 -0.562 -5.858 0.00 0.00 H+0 HETATM 143 H UNK 0 6.089 -1.216 0.094 0.00 0.00 H+0 HETATM 144 H UNK 0 4.860 2.077 1.589 0.00 0.00 H+0 HETATM 145 H UNK 0 4.789 1.010 2.984 0.00 0.00 H+0 HETATM 146 H UNK 0 3.440 2.251 2.645 0.00 0.00 H+0 HETATM 147 H UNK 0 1.812 -0.835 1.466 0.00 0.00 H+0 HETATM 148 H UNK 0 0.890 2.479 4.572 0.00 0.00 H+0 HETATM 149 H UNK 0 3.083 1.821 6.658 0.00 0.00 H+0 HETATM 150 H UNK 0 2.452 3.424 6.272 0.00 0.00 H+0 HETATM 151 H UNK 0 1.402 2.193 7.131 0.00 0.00 H+0 HETATM 152 H UNK 0 4.075 0.624 5.340 0.00 0.00 H+0 HETATM 153 H UNK 0 1.799 -2.627 6.072 0.00 0.00 H+0 HETATM 154 H UNK 0 3.666 -3.476 3.780 0.00 0.00 H+0 HETATM 155 H UNK 0 3.380 -4.263 5.432 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.152 -1.880 3.414 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.963 -1.448 5.765 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.570 -2.314 5.416 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.312 -3.525 8.277 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.767 -2.608 8.412 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.410 -4.849 3.587 0.00 0.00 H+0 HETATM 162 H UNK 0 0.724 1.392 0.257 0.00 0.00 H+0 HETATM 163 H UNK 0 1.079 1.822 -1.417 0.00 0.00 H+0 HETATM 164 H UNK 0 1.342 3.664 0.969 0.00 0.00 H+0 HETATM 165 H UNK 0 4.482 3.388 -0.970 0.00 0.00 H+0 HETATM 166 H UNK 0 0.190 4.070 -1.829 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.130 5.064 1.888 0.00 0.00 H+0 HETATM 168 H UNK 0 0.975 6.358 0.168 0.00 0.00 H+0 HETATM 169 H UNK 0 1.016 5.762 1.916 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.052 10.497 2.389 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.765 10.166 0.925 0.00 0.00 H+0 CONECT 1 2 103 104 CONECT 2 1 3 101 CONECT 3 2 4 105 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 106 CONECT 7 6 8 107 108 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 6 CONECT 11 9 12 15 CONECT 12 11 13 109 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 11 CONECT 16 14 17 21 CONECT 17 16 18 110 CONECT 18 17 19 111 CONECT 19 18 20 77 CONECT 20 19 21 22 CONECT 21 20 16 CONECT 22 20 23 24 112 CONECT 23 22 113 114 115 CONECT 24 22 25 116 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 117 CONECT 28 27 29 118 119 CONECT 29 28 30 120 121 CONECT 30 29 31 122 123 CONECT 31 30 32 27 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 37 CONECT 35 34 36 124 CONECT 36 35 125 126 127 CONECT 37 34 38 128 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 129 130 CONECT 41 40 42 131 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 52 132 CONECT 45 44 46 133 134 CONECT 46 45 47 135 136 CONECT 47 46 48 137 138 CONECT 48 47 49 139 CONECT 49 48 50 51 CONECT 50 49 140 CONECT 51 49 141 142 CONECT 52 44 53 143 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 79 CONECT 56 55 144 145 146 CONECT 57 55 58 147 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 63 CONECT 61 60 62 148 CONECT 62 61 149 150 151 CONECT 63 60 64 152 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 70 153 CONECT 67 66 68 154 155 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 66 CONECT 71 69 72 76 156 CONECT 72 71 73 157 158 CONECT 73 72 74 75 CONECT 74 73 159 160 CONECT 75 73 CONECT 76 71 77 161 CONECT 77 76 78 19 CONECT 78 77 CONECT 79 55 80 CONECT 80 79 81 162 163 CONECT 81 80 82 85 164 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 165 CONECT 85 81 86 166 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 92 167 CONECT 89 88 90 168 169 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 88 CONECT 93 91 94 97 CONECT 94 93 95 170 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 93 CONECT 98 96 99 102 CONECT 99 98 100 171 CONECT 100 99 101 CONECT 101 100 102 2 CONECT 102 101 98 CONECT 103 1 CONECT 104 1 CONECT 105 3 CONECT 106 6 CONECT 107 7 CONECT 108 7 CONECT 109 12 CONECT 110 17 CONECT 111 18 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 23 CONECT 116 24 CONECT 117 27 CONECT 118 28 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 30 CONECT 123 30 CONECT 124 35 CONECT 125 36 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 44 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 47 CONECT 138 47 CONECT 139 48 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 56 CONECT 145 56 CONECT 146 56 CONECT 147 57 CONECT 148 61 CONECT 149 62 CONECT 150 62 CONECT 151 62 CONECT 152 63 CONECT 153 66 CONECT 154 67 CONECT 155 67 CONECT 156 71 CONECT 157 72 CONECT 158 72 CONECT 159 74 CONECT 160 74 CONECT 161 76 CONECT 162 80 CONECT 163 80 CONECT 164 81 CONECT 165 84 CONECT 166 85 CONECT 167 88 CONECT 168 89 CONECT 169 89 CONECT 170 94 CONECT 171 99 MASTER 0 0 0 0 0 0 0 0 171 0 360 0 END SMILES for NP0006590 (Cyclothiazomycin b1)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=C([H])SC(=N2)C(=C([H])[H])N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])C2=C([H])SC(=N2)C2=NC3=C(C([H])=C2[H])C(=O)N([H])[C@]([H])(C2=N[C@]([H])(C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@](SC1([H])[H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])[H])C([H])([H])S2)C([H])([H])C(=O)N([H])[H] INCHI for NP0006590 (Cyclothiazomycin b1)InChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6-,29-7-/t25-,30-,32-,33+,34-,35+,39-,40-,61+/m0/s1 3D Structure for NP0006590 (Cyclothiazomycin b1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H69N21O13S7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1528.7800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1527.34287 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (12S,27S,30R,33R,36S,42Z,48S,51S,55S,59R,62Z)-36-(3-carbamimidamidopropyl)-55-(carbamoylmethyl)-42,62-diethylidene-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (12S,27S,30R,33R,36S,42Z,48S,51S,55S,59R,62Z)-36-(3-carbamimidamidopropyl)-55-(carbamoylmethyl)-42,62-diethylidene-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecaazadecacyclo[31.19.12.1^{4,52}.1^{5,8}.1^{9,12}.1^{16,19}.1^{20,23}.1^{24,27}.1^{56,59}.0^{44,48}]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1/NC(=O)C2CSC(=N2)[C@H](CC(N)=O)NC(=O)C2=C3N=C(C=C2)C2=NC(=CS2)C2=N[C@H](CS2)C(=O)NC(=C)C2=NC(=CS2)C2=NC(=CS2)C2=N[C@H](CS2)C(=O)N[C@@H](CSC(C)(NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N\C(=C/C)C(=O)N1CCC[C@H]1C(=O)N[C@H]3C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6-,29-7-/t25-,30-,32-,33+,34?,35+,39-,40-,61?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GMFKDKZZMAPRGJ-GLERVACHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26609241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 56682060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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