Showing NP-Card for Bacillistatin 2 (NP0008302)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:55:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008302 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bacillistatin 2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bacillistatin 2 is found in Bacillus and Solibacillus silvestris. Based on a literature review very few articles have been published on (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-bis[(2S)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-12,24,36-trimethyl-30-(2-methylpropyl)-3,9,15,21,27,33-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008302 (Bacillistatin 2)
Mrv1652307012119553D
177177 0 0 0 0 999 V2000
-6.7948 4.4688 2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 3.3893 1.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3798 3.4735 0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8144 3.3477 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4817 2.4575 -0.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6586 1.1678 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3537 -0.0922 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -0.6532 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0289 -1.1435 0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2629 -0.6453 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9191 -1.7195 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3328 -0.1537 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -1.6398 1.5488 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 -2.9955 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -3.4421 2.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 -3.9794 0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6405 -5.0182 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 -4.4919 0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -4.5173 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -3.6895 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -5.6404 -0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9560 -5.8875 -1.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5064 -7.0658 -2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -4.7322 -2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -5.5513 -1.3833 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -5.7242 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -5.1600 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -6.4857 0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0389 -7.6134 0.1191 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2852 -8.3167 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -8.6200 -0.7715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0938 -9.1918 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 -5.7473 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -4.5629 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 -3.5929 2.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 -4.3520 1.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1610 -5.0792 2.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8749 -4.5222 3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6321 -4.9625 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -2.9553 1.4959 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 -2.2847 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 -1.4426 1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 -2.4589 -0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2291 -3.0543 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 -1.3831 -1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 -0.3893 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 -0.3816 -3.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 0.8359 -1.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1017 1.0506 -1.7768 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3733 1.2068 -3.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9366 -0.0405 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 1.9790 -1.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 3.0624 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 3.4028 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 3.8600 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0981 4.8272 -0.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9405 5.6558 -0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8518 4.8171 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 6.5790 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 4.4395 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 4.2357 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 3.5264 2.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 4.8693 0.9199 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6390 5.8576 2.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7511 6.8889 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 5.1611 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 3.8616 0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 3.8719 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 2.8135 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 5.0717 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8879 5.2059 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 5.0538 -1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 4.4118 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 3.5532 -3.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 4.5926 -2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1743 5.8489 -3.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3854 7.0263 -2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 6.1310 -2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 3.4407 -2.6944 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4873 2.7858 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 2.4224 -2.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6375 4.2014 3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2628 5.4242 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8755 4.5078 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2765 2.3878 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 3.5635 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0176 4.4678 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0145 2.5006 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4882 3.1779 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1742 4.2454 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 2.7868 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 -1.9989 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9739 0.1531 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7973 -1.2190 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3286 -2.4926 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2723 -2.0747 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9658 0.1075 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7763 0.7641 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2126 -0.8614 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -0.8846 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -3.5351 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 -5.8094 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5501 -4.5099 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 -5.4876 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -6.5710 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -6.2479 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 -7.2045 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 -6.9397 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -8.0247 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -4.7201 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 -3.7483 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -4.8765 -3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -5.3304 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -7.0614 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -7.2762 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 -8.3400 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 -7.8782 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 -9.4006 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 -9.4766 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -8.1923 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -9.0725 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -8.7460 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 -10.3031 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -4.7829 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 -6.1549 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 -4.4715 3.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 -5.2916 4.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 -3.5614 4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1950 -5.7076 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 -3.9624 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8821 -5.1780 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -2.4028 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 -3.2982 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2086 -4.1662 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5691 -2.7240 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9566 -2.6856 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 0.7518 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3930 1.9890 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5517 1.7253 -3.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 0.2276 -3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3214 1.8153 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 0.3869 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5133 -0.3636 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0938 -0.8752 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 1.9719 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9086 3.1190 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 4.2758 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 5.5181 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6384 6.3289 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5562 4.2081 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3048 4.2092 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4942 5.5251 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2614 6.9891 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 6.0517 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 7.4071 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 5.4953 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 6.4544 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 6.5639 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 7.2756 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 7.8030 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 5.7452 3.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 4.1705 3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 5.1676 3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 3.0642 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 5.9996 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 4.2366 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 6.0770 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3615 5.3719 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 4.8205 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 5.7385 -4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 6.9547 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 7.9210 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 7.2532 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 6.9312 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 5.2079 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 6.5106 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 3.0869 -3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 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
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
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80 81 2 0 0 0 0
80 5 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 1 0 0 0
9 92 1 6 0 0 0
10 93 1 1 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
16101 1 6 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
21105 1 1 0 0 0
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23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
28114 1 1 0 0 0
29115 1 6 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
36124 1 6 0 0 0
37125 1 1 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
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50139 1 0 0 0 0
50140 1 0 0 0 0
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79177 1 0 0 0 0
M END
3D MOL for NP0008302 (Bacillistatin 2)
RDKit 3D
177177 0 0 0 0 0 0 0 0999 V2000
-6.7948 4.4688 2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 3.3893 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3798 3.4735 0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8144 3.3477 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4817 2.4575 -0.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6586 1.1678 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3537 -0.0922 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -0.6532 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0289 -1.1435 0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2629 -0.6453 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9191 -1.7195 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3328 -0.1537 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -1.6398 1.5488 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 -2.9955 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -3.4421 2.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 -3.9794 0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6405 -5.0182 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 -4.4919 0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -4.5173 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -3.6895 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -5.6404 -0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9560 -5.8875 -1.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5064 -7.0658 -2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -4.7322 -2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -5.5513 -1.3833 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -5.7242 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -5.1600 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -6.4857 0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3219 -8.6200 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3920 3.0624 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9405 5.6558 -0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8518 4.8171 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 6.5790 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 4.4395 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.3214 1.8153 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 0.3869 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8288 7.4071 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 5.4953 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 1 0
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40132 1 0
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77171 1 0
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78174 1 0
78175 1 0
78176 1 0
79177 1 0
M END
3D SDF for NP0008302 (Bacillistatin 2)
Mrv1652307012119553D
177177 0 0 0 0 999 V2000
-6.7948 4.4688 2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 3.3893 1.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3798 3.4735 0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.6586 1.1678 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0289 -1.1435 0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2629 -0.6453 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9191 -1.7195 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3328 -0.1537 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7781 -2.9955 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -3.4421 2.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 -3.9794 0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6405 -5.0182 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 -4.4919 0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -4.5173 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -3.6895 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9560 -5.8875 -1.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.4473 -1.4426 1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 -2.4589 -0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.1319 -0.3893 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6113 0.8359 -1.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1017 1.0506 -1.7768 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3733 1.2068 -3.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8713 1.9790 -1.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.0981 4.8272 -0.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.8518 4.8171 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 6.5790 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 4.4395 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 4.2357 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 3.5264 2.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 4.8693 0.9199 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6390 5.8576 2.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7511 6.8889 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 5.1611 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 3.8616 0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8879 5.2059 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2664 4.4118 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7763 0.7641 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2126 -0.8614 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -0.8846 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -3.5351 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 -5.8094 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5501 -4.5099 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 -5.4876 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -6.5710 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -6.2479 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 -7.2045 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 -6.9397 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -8.0247 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -4.7201 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 -3.7483 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -4.8765 -3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -5.3304 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -7.0614 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -7.2762 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 -8.3400 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 -7.8782 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 -9.4006 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 -9.4766 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -8.1923 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -9.0725 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -8.7460 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 -10.3031 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -4.7829 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 -6.1549 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 -4.4715 3.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 -5.2916 4.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 -3.5614 4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1950 -5.7076 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 -3.9624 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8821 -5.1780 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -2.4028 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 -3.2982 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2086 -4.1662 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5691 -2.7240 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9566 -2.6856 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 0.7518 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3930 1.9890 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5517 1.7253 -3.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 0.2276 -3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3214 1.8153 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 0.3869 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5133 -0.3636 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0938 -0.8752 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 1.9719 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9086 3.1190 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 4.2758 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 5.5181 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6384 6.3289 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5562 4.2081 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3048 4.2092 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4942 5.5251 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2614 6.9891 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 6.0517 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 7.4071 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 5.4953 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 6.4544 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 6.5639 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 7.2756 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 7.8030 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 5.7452 3.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 4.1705 3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 5.1676 3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 3.0642 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 5.9996 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 4.2366 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 6.0770 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3615 5.3719 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 4.8205 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 5.7385 -4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 6.9547 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 7.9210 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 7.2532 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 6.9312 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 5.2079 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 6.5106 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 3.0869 -3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 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
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
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29 30 1 0 0 0 0
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31 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
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37 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 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 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 5 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 6 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 1 0 0 0
9 92 1 6 0 0 0
10 93 1 1 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
16101 1 6 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
21105 1 1 0 0 0
22106 1 1 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
28114 1 1 0 0 0
29115 1 6 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
36124 1 6 0 0 0
37125 1 1 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
48137 1 1 0 0 0
49138 1 1 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
52145 1 0 0 0 0
55146 1 1 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
57149 1 6 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
63156 1 6 0 0 0
64157 1 6 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
70165 1 6 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
75169 1 1 0 0 0
76170 1 6 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
78175 1 0 0 0 0
78176 1 0 0 0 0
79177 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008302
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H96N6O18/c1-22-32(17)44-50(68)62-39(27(7)8)53(71)77-34(19)46(64)58-41(29(11)12)55(73)79-37(24-25(3)4)49(67)61-38(26(5)6)52(70)76-35(20)47(65)59-42(30(13)14)56(74)80-45(33(18)23-2)51(69)63-40(28(9)10)54(72)78-36(21)48(66)60-43(31(15)16)57(75)81-44/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1
> <INCHI_KEY>
KVJGVUIUGIEWCD-RPUMXUQMSA-N
> <FORMULA>
C57H96N6O18
> <MOLECULAR_WEIGHT>
1153.419
> <EXACT_MASS>
1152.678110275
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
123.50896929299654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-bis[(2S)-butan-2-yl]-12,24,36-trimethyl-30-(2-methylpropyl)-3,9,15,21,27,33-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
7.179944913
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.589052907526481
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.228091794185875
> <JCHEM_POLAR_SURFACE_AREA>
332.3999999999999
> <JCHEM_REFRACTIVITY>
290.71040000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-bis[(2S)-butan-2-yl]-3,9,15,21,27,33-hexaisopropyl-12,24,36-trimethyl-30-(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008302 (Bacillistatin 2)
RDKit 3D
177177 0 0 0 0 0 0 0 0999 V2000
-6.7948 4.4688 2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 3.3893 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3798 3.4735 0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8144 3.3477 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4817 2.4575 -0.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6586 1.1678 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3537 -0.0922 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -0.6532 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0289 -1.1435 0.5285 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2629 -0.6453 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9191 -1.7195 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3328 -0.1537 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -1.6398 1.5488 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 -2.9955 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -3.4421 2.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 -3.9794 0.6492 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6405 -5.0182 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 -4.4919 0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -4.5173 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -3.6895 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -5.6404 -0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9560 -5.8875 -1.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5064 -7.0658 -2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -4.7322 -2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -5.5513 -1.3833 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -5.7242 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -5.1600 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 -6.4857 0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0389 -7.6134 0.1191 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2852 -8.3167 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -8.6200 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 -9.1918 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 -5.7473 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -4.5629 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 -3.5929 2.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 -4.3520 1.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1610 -5.0792 2.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8749 -4.5222 3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6321 -4.9625 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -2.9553 1.4959 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 -2.2847 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 -1.4426 1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 -2.4589 -0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2291 -3.0543 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 -1.3831 -1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 -0.3893 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 -0.3816 -3.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 0.8359 -1.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1017 1.0506 -1.7768 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3733 1.2068 -3.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9366 -0.0405 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 1.9790 -1.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 3.0624 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 3.4028 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 3.8600 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0981 4.8272 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 5.6558 -0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8518 4.8171 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 6.5790 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 4.4395 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 4.2357 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 3.5264 2.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 4.8693 0.9199 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6390 5.8576 2.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7511 6.8889 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 5.1611 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 3.8616 0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 3.8719 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 2.8135 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 5.0717 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8879 5.2059 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 5.0538 -1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 4.4118 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 3.5532 -3.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 4.5926 -2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1743 5.8489 -3.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3854 7.0263 -2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 6.1310 -2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 3.4407 -2.6944 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4873 2.7858 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 2.4224 -2.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6375 4.2014 3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2628 5.4242 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8755 4.5078 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2765 2.3878 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 3.5635 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0176 4.4678 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0145 2.5006 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4882 3.1779 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1742 4.2454 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5517 1.7253 -3.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 0.2276 -3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3214 1.8153 -3.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 0.3869 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9086 3.1190 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 4.2758 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 5.5181 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6384 6.3289 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5562 4.2081 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3048 4.2092 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4942 5.5251 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2614 6.9891 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 6.0517 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 7.4071 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 5.4953 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 6.4544 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 6.5639 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 7.2756 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6182 5.7452 3.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
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79177 1 0
M END
PDB for NP0008302 (Bacillistatin 2)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 -6.795 4.469 2.460 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.097 3.389 1.660 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.380 3.474 0.204 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.814 3.348 -0.144 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.482 2.458 -0.536 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.659 1.168 -0.181 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.354 -0.092 -0.328 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.514 -0.653 -1.134 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.029 -1.143 0.529 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.263 -0.645 1.204 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.919 -1.720 2.057 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.333 -0.154 0.266 0.00 0.00 C+0 HETATM 13 N UNK 0 -5.127 -1.640 1.549 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.778 -2.995 1.739 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.671 -3.442 2.911 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.515 -3.979 0.649 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.641 -5.018 0.787 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.256 -4.492 0.893 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.083 -4.517 0.240 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.122 -3.689 0.310 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.819 -5.640 -0.700 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.956 -5.888 -1.665 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.506 -7.066 -2.541 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.224 -4.732 -2.570 0.00 0.00 C+0 HETATM 25 N UNK 0 -0.563 -5.551 -1.383 0.00 0.00 N+0 HETATM 26 C UNK 0 0.719 -5.724 -0.819 0.00 0.00 C+0 HETATM 27 O UNK 0 1.685 -5.160 -1.435 0.00 0.00 O+0 HETATM 28 C UNK 0 1.037 -6.486 0.397 0.00 0.00 C+0 HETATM 29 C UNK 0 2.039 -7.613 0.119 0.00 0.00 C+0 HETATM 30 C UNK 0 2.285 -8.317 1.440 0.00 0.00 C+0 HETATM 31 C UNK 0 1.322 -8.620 -0.772 0.00 0.00 C+0 HETATM 32 C UNK 0 0.094 -9.192 -0.134 0.00 0.00 C+0 HETATM 33 O UNK 0 1.323 -5.747 1.529 0.00 0.00 O+0 HETATM 34 C UNK 0 1.925 -4.563 1.734 0.00 0.00 C+0 HETATM 35 O UNK 0 1.303 -3.593 2.237 0.00 0.00 O+0 HETATM 36 C UNK 0 3.345 -4.352 1.375 0.00 0.00 C+0 HETATM 37 C UNK 0 4.161 -5.079 2.451 0.00 0.00 C+0 HETATM 38 C UNK 0 3.875 -4.522 3.827 0.00 0.00 C+0 HETATM 39 C UNK 0 5.632 -4.963 2.174 0.00 0.00 C+0 HETATM 40 N UNK 0 3.725 -2.955 1.496 0.00 0.00 N+0 HETATM 41 C UNK 0 4.668 -2.285 0.715 0.00 0.00 C+0 HETATM 42 O UNK 0 5.447 -1.443 1.275 0.00 0.00 O+0 HETATM 43 C UNK 0 4.865 -2.459 -0.753 0.00 0.00 C+0 HETATM 44 C UNK 0 6.229 -3.054 -0.964 0.00 0.00 C+0 HETATM 45 O UNK 0 4.525 -1.383 -1.528 0.00 0.00 O+0 HETATM 46 C UNK 0 5.132 -0.389 -2.164 0.00 0.00 C+0 HETATM 47 O UNK 0 5.362 -0.382 -3.426 0.00 0.00 O+0 HETATM 48 C UNK 0 5.611 0.836 -1.470 0.00 0.00 C+0 HETATM 49 C UNK 0 7.102 1.051 -1.777 0.00 0.00 C+0 HETATM 50 C UNK 0 7.373 1.207 -3.236 0.00 0.00 C+0 HETATM 51 C UNK 0 7.937 -0.041 -1.188 0.00 0.00 C+0 HETATM 52 N UNK 0 4.871 1.979 -1.967 0.00 0.00 N+0 HETATM 53 C UNK 0 4.392 3.062 -1.223 0.00 0.00 C+0 HETATM 54 O UNK 0 3.178 3.403 -1.388 0.00 0.00 O+0 HETATM 55 C UNK 0 5.186 3.860 -0.246 0.00 0.00 C+0 HETATM 56 C UNK 0 6.098 4.827 -0.987 0.00 0.00 C+0 HETATM 57 C UNK 0 6.941 5.656 -0.079 0.00 0.00 C+0 HETATM 58 C UNK 0 7.852 4.817 0.799 0.00 0.00 C+0 HETATM 59 C UNK 0 6.157 6.579 0.825 0.00 0.00 C+0 HETATM 60 O UNK 0 4.455 4.439 0.752 0.00 0.00 O+0 HETATM 61 C UNK 0 3.305 4.236 1.399 0.00 0.00 C+0 HETATM 62 O UNK 0 3.122 3.526 2.445 0.00 0.00 O+0 HETATM 63 C UNK 0 2.037 4.869 0.920 0.00 0.00 C+0 HETATM 64 C UNK 0 1.639 5.858 2.036 0.00 0.00 C+0 HETATM 65 C UNK 0 2.751 6.889 2.212 0.00 0.00 C+0 HETATM 66 C UNK 0 1.403 5.161 3.334 0.00 0.00 C+0 HETATM 67 N UNK 0 1.000 3.862 0.773 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.011 3.872 -0.219 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.273 2.813 -0.846 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.817 5.072 -0.590 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.888 5.206 0.456 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.249 5.054 -1.901 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.266 4.412 -2.520 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.994 3.553 -3.434 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.717 4.593 -2.254 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.174 5.849 -3.011 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.385 7.026 -2.510 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.633 6.131 -2.632 0.00 0.00 C+0 HETATM 79 N UNK 0 -4.477 3.441 -2.694 0.00 0.00 N+0 HETATM 80 C UNK 0 -5.487 2.786 -1.989 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.528 2.422 -2.629 0.00 0.00 O+0 HETATM 82 H UNK 0 -6.638 4.201 3.535 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.263 5.424 2.277 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.875 4.508 2.276 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.277 2.388 2.062 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.987 3.563 1.782 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.018 4.468 -0.208 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.014 2.501 -0.827 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.488 3.178 0.737 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.174 4.245 -0.653 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.452 2.787 -0.174 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.345 -1.999 -0.117 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.974 0.153 1.914 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.797 -1.219 2.541 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.329 -2.493 1.389 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.272 -2.075 2.860 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.966 0.108 -0.726 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.776 0.764 0.721 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.213 -0.861 0.206 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.721 -0.885 2.182 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.690 -3.535 -0.351 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.266 -5.809 1.450 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.550 -4.510 1.197 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.885 -5.488 -0.198 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.772 -6.571 -0.061 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.804 -6.248 -1.090 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.408 -7.205 -2.500 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.889 -6.940 -3.578 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.938 -8.025 -2.164 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.302 -4.720 -2.827 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.994 -3.748 -2.109 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.683 -4.877 -3.538 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.612 -5.330 -2.423 0.00 0.00 H+0 HETATM 114 H UNK 0 0.087 -7.061 0.641 0.00 0.00 H+0 HETATM 115 H UNK 0 2.944 -7.276 -0.379 0.00 0.00 H+0 HETATM 116 H UNK 0 3.381 -8.340 1.673 0.00 0.00 H+0 HETATM 117 H UNK 0 1.720 -7.878 2.284 0.00 0.00 H+0 HETATM 118 H UNK 0 2.000 -9.401 1.404 0.00 0.00 H+0 HETATM 119 H UNK 0 2.049 -9.477 -0.881 0.00 0.00 H+0 HETATM 120 H UNK 0 1.123 -8.192 -1.775 0.00 0.00 H+0 HETATM 121 H UNK 0 0.039 -9.072 0.959 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.807 -8.746 -0.618 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.005 -10.303 -0.313 0.00 0.00 H+0 HETATM 124 H UNK 0 3.656 -4.783 0.425 0.00 0.00 H+0 HETATM 125 H UNK 0 3.895 -6.155 2.500 0.00 0.00 H+0 HETATM 126 H UNK 0 2.782 -4.471 3.994 0.00 0.00 H+0 HETATM 127 H UNK 0 4.263 -5.292 4.554 0.00 0.00 H+0 HETATM 128 H UNK 0 4.370 -3.561 4.022 0.00 0.00 H+0 HETATM 129 H UNK 0 6.195 -5.708 2.791 0.00 0.00 H+0 HETATM 130 H UNK 0 6.019 -3.962 2.448 0.00 0.00 H+0 HETATM 131 H UNK 0 5.882 -5.178 1.114 0.00 0.00 H+0 HETATM 132 H UNK 0 3.231 -2.403 2.258 0.00 0.00 H+0 HETATM 133 H UNK 0 4.141 -3.298 -1.024 0.00 0.00 H+0 HETATM 134 H UNK 0 6.209 -4.166 -1.030 0.00 0.00 H+0 HETATM 135 H UNK 0 6.569 -2.724 -1.976 0.00 0.00 H+0 HETATM 136 H UNK 0 6.957 -2.686 -0.235 0.00 0.00 H+0 HETATM 137 H UNK 0 5.558 0.752 -0.359 0.00 0.00 H+0 HETATM 138 H UNK 0 7.393 1.989 -1.229 0.00 0.00 H+0 HETATM 139 H UNK 0 6.552 1.725 -3.777 0.00 0.00 H+0 HETATM 140 H UNK 0 7.601 0.228 -3.709 0.00 0.00 H+0 HETATM 141 H UNK 0 8.321 1.815 -3.344 0.00 0.00 H+0 HETATM 142 H UNK 0 8.952 0.387 -0.968 0.00 0.00 H+0 HETATM 143 H UNK 0 7.513 -0.364 -0.194 0.00 0.00 H+0 HETATM 144 H UNK 0 8.094 -0.875 -1.885 0.00 0.00 H+0 HETATM 145 H UNK 0 4.682 1.972 -3.017 0.00 0.00 H+0 HETATM 146 H UNK 0 5.909 3.119 0.217 0.00 0.00 H+0 HETATM 147 H UNK 0 6.766 4.276 -1.671 0.00 0.00 H+0 HETATM 148 H UNK 0 5.476 5.518 -1.593 0.00 0.00 H+0 HETATM 149 H UNK 0 7.638 6.329 -0.653 0.00 0.00 H+0 HETATM 150 H UNK 0 8.556 4.208 0.177 0.00 0.00 H+0 HETATM 151 H UNK 0 7.305 4.209 1.528 0.00 0.00 H+0 HETATM 152 H UNK 0 8.494 5.525 1.362 0.00 0.00 H+0 HETATM 153 H UNK 0 5.261 6.989 0.328 0.00 0.00 H+0 HETATM 154 H UNK 0 5.830 6.052 1.742 0.00 0.00 H+0 HETATM 155 H UNK 0 6.829 7.407 1.195 0.00 0.00 H+0 HETATM 156 H UNK 0 2.196 5.495 0.044 0.00 0.00 H+0 HETATM 157 H UNK 0 0.758 6.454 1.695 0.00 0.00 H+0 HETATM 158 H UNK 0 3.559 6.564 2.860 0.00 0.00 H+0 HETATM 159 H UNK 0 3.077 7.276 1.208 0.00 0.00 H+0 HETATM 160 H UNK 0 2.287 7.803 2.691 0.00 0.00 H+0 HETATM 161 H UNK 0 0.618 5.745 3.895 0.00 0.00 H+0 HETATM 162 H UNK 0 0.989 4.170 3.164 0.00 0.00 H+0 HETATM 163 H UNK 0 2.304 5.168 3.987 0.00 0.00 H+0 HETATM 164 H UNK 0 1.013 3.064 1.458 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.174 6.000 -0.484 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.409 4.237 0.601 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.532 6.077 0.337 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.361 5.372 1.446 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.845 4.821 -1.201 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.101 5.739 -4.097 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.306 6.955 -2.759 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.746 7.921 -3.100 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.596 7.253 -1.463 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.061 6.931 -3.240 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.237 5.208 -2.582 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.590 6.511 -1.580 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.209 3.087 -3.664 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 80 91 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 92 CONECT 10 9 11 12 93 CONECT 11 10 94 95 96 CONECT 12 10 97 98 99 CONECT 13 9 14 100 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 101 CONECT 17 16 102 103 104 CONECT 18 16 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 105 CONECT 22 21 23 24 106 CONECT 23 22 107 108 109 CONECT 24 22 110 111 112 CONECT 25 21 26 113 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 114 CONECT 29 28 30 31 115 CONECT 30 29 116 117 118 CONECT 31 29 32 119 120 CONECT 32 31 121 122 123 CONECT 33 28 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 124 CONECT 37 36 38 39 125 CONECT 38 37 126 127 128 CONECT 39 37 129 130 131 CONECT 40 36 41 132 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 133 CONECT 44 43 134 135 136 CONECT 45 43 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 52 137 CONECT 49 48 50 51 138 CONECT 50 49 139 140 141 CONECT 51 49 142 143 144 CONECT 52 48 53 145 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 146 CONECT 56 55 57 147 148 CONECT 57 56 58 59 149 CONECT 58 57 150 151 152 CONECT 59 57 153 154 155 CONECT 60 55 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 67 156 CONECT 64 63 65 66 157 CONECT 65 64 158 159 160 CONECT 66 64 161 162 163 CONECT 67 63 68 164 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 165 CONECT 71 70 166 167 168 CONECT 72 70 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 169 CONECT 76 75 77 78 170 CONECT 77 76 171 172 173 CONECT 78 76 174 175 176 CONECT 79 75 80 177 CONECT 80 79 81 5 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 17 CONECT 105 21 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 23 CONECT 110 24 CONECT 111 24 CONECT 112 24 CONECT 113 25 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 32 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 39 CONECT 132 40 CONECT 133 43 CONECT 134 44 CONECT 135 44 CONECT 136 44 CONECT 137 48 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 51 CONECT 144 51 CONECT 145 52 CONECT 146 55 CONECT 147 56 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 59 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 65 CONECT 160 65 CONECT 161 66 CONECT 162 66 CONECT 163 66 CONECT 164 67 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 71 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 77 CONECT 173 77 CONECT 174 78 CONECT 175 78 CONECT 176 78 CONECT 177 79 MASTER 0 0 0 0 0 0 0 0 177 0 354 0 END SMILES for NP0008302 (Bacillistatin 2)[H]N1C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0008302 (Bacillistatin 2)InChI=1S/C57H96N6O18/c1-22-32(17)44-50(68)62-39(27(7)8)53(71)77-34(19)46(64)58-41(29(11)12)55(73)79-37(24-25(3)4)49(67)61-38(26(5)6)52(70)76-35(20)47(65)59-42(30(13)14)56(74)80-45(33(18)23-2)51(69)63-40(28(9)10)54(72)78-36(21)48(66)60-43(31(15)16)57(75)81-44/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1 3D Structure for NP0008302 (Bacillistatin 2) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H96N6O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1153.4190 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1152.67811 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-bis[(2S)-butan-2-yl]-12,24,36-trimethyl-30-(2-methylpropyl)-3,9,15,21,27,33-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-bis[(2S)-butan-2-yl]-3,9,15,21,27,33-hexaisopropyl-12,24,36-trimethyl-30-(2-methylpropyl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H96N6O18/c1-22-32(17)44-50(68)62-39(27(7)8)53(71)77-34(19)46(64)58-41(29(11)12)55(73)79-37(24-25(3)4)49(67)61-38(26(5)6)52(70)76-35(20)47(65)59-42(30(13)14)56(74)80-45(33(18)23-2)51(69)63-40(28(9)10)54(72)78-36(21)48(66)60-43(31(15)16)57(75)81-44/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KVJGVUIUGIEWCD-RPUMXUQMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA014808 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27024212 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 45268830 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
