Showing NP-Card for Himastatin (NP0023131)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:14:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Himastatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Himastatin is found in Streptomyces hygroscopicus. Himastatin was first documented in 1996 (PMID: 8626248). Based on a literature review very few articles have been published on Himastatin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023131 (Himastatin)
Mrv1652307042108143D
210219 0 0 0 0 999 V2000
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69176 1 0 0 0 0
70177 1 0 0 0 0
70178 1 0 0 0 0
71179 1 6 0 0 0
74180 1 0 0 0 0
75181 1 1 0 0 0
76182 1 0 0 0 0
76183 1 0 0 0 0
77184 1 1 0 0 0
78185 1 0 0 0 0
78186 1 0 0 0 0
78187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
79190 1 0 0 0 0
82191 1 0 0 0 0
83192 1 1 0 0 0
84193 1 1 0 0 0
85194 1 0 0 0 0
85195 1 0 0 0 0
85196 1 0 0 0 0
86197 1 0 0 0 0
90198 1 6 0 0 0
91199 1 0 0 0 0
92200 1 0 0 0 0
93201 1 0 0 0 0
95202 1 0 0 0 0
96203 1 1 0 0 0
100204 1 6 0 0 0
101205 1 6 0 0 0
102206 1 0 0 0 0
102207 1 0 0 0 0
102208 1 0 0 0 0
103209 1 0 0 0 0
104210 1 0 0 0 0
M END
3D MOL for NP0023131 (Himastatin)
RDKit 3D
210219 0 0 0 0 0 0 0 0999 V2000
-12.4135 -4.6974 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1702 -3.4468 0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2952 -3.4466 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4566 -2.1332 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5983 -2.0001 1.3454 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9853 -0.6683 1.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.5942 0.4161 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8026 1.1342 2.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9794 0.8369 2.1816 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3788 1.4210 3.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8873 1.4884 3.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4033 1.7278 4.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2728 2.5126 2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7844 2.0418 1.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3632 1.8885 1.2656 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5787 2.7072 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7863 3.9767 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5388 2.3652 -0.5286 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1117 1.4485 -1.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2523 2.1943 -2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9986 1.2105 -2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3630 1.8532 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1075 2.3192 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5939 2.4693 1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1240 3.6142 -0.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2749 3.9604 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7617 4.9036 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7680 1.6470 -1.8756 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2462 0.3736 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3516 -0.4833 -2.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6039 -0.0421 -0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2332 0.6675 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -0.4623 -0.6699 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1962 -0.7277 -1.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -0.3074 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 0.0358 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 0.1082 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 0.4156 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 1.2448 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 1.4771 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 0.8949 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 0.0580 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -0.1645 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4366 -0.4847 -0.0493 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3856 -1.8195 0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3697 0.3601 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4372 0.7477 -0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7189 1.2224 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3701 1.7806 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4030 1.2311 1.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0687 0.2329 2.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3594 -0.1452 3.5801 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1875 1.0246 4.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1846 -1.2493 4.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 0.6766 2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5781 0.8383 3.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4639 0.8694 1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3870 1.6383 1.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6774 3.0097 1.8596 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1318 2.8445 3.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5858 4.0014 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7242 0.9454 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7133 1.4184 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0347 -0.2134 0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3621 -0.5220 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8224 -1.6145 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8783 -2.7414 1.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2732 -3.8588 0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4245 -2.4762 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0782 -1.2554 0.1310 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2463 -1.5524 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0700 -2.5110 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6288 -0.9233 -2.3828 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2166 -0.8190 -2.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9945 -0.1058 -4.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5254 1.3092 -3.9973 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8177 2.1279 -2.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3948 1.9842 -5.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5300 -2.1351 -2.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2002 -3.0314 -3.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2967 -2.4792 -2.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6095 -1.7690 -1.1669 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9995 -2.8243 -0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1981 -3.8484 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 -2.2935 0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5539 -0.9420 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6382 -0.7634 -3.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 -0.2836 -1.1745 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -0.4022 -1.4776 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4953 0.8919 -1.8915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 -0.1837 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 -0.5393 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 -0.6082 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5805 -1.0093 1.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 -1.5684 0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3175 -1.4300 -0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2261 -2.5234 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6651 -3.7009 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6934 -2.5382 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9186 -3.3498 -1.8166 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1228 -2.9952 -2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5783 -4.6750 -1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3591 -3.1519 0.5859 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4601 -2.9569 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5826 -3.7659 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8863 -5.3998 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3901 -4.5681 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4538 -5.1702 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7642 -3.3977 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9208 -2.5455 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9012 -3.3490 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9718 -4.3168 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3168 -1.3958 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7123 -0.0217 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9860 2.4559 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9593 0.8232 4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2391 0.4606 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2743 2.6215 5.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3667 2.6298 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8049 3.4836 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1800 2.4716 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2559 3.2867 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4360 0.4838 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4241 1.7354 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1644 2.0687 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9420 3.2386 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5261 0.8558 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2580 0.4905 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5925 2.2030 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8856 3.3859 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4745 3.1953 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3009 3.1281 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 4.0402 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6795 5.1660 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9444 4.8290 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0498 5.7433 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8381 1.8930 -2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1925 0.2565 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 1.0550 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4759 -0.0048 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 0.2741 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 1.7490 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 2.1374 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 -0.8094 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -2.0471 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.2914 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 1.2431 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 1.6383 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4852 2.2076 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2728 -0.7323 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3856 -0.5836 3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5168 1.9303 4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0913 1.0983 4.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7594 0.7973 5.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0440 -1.5469 3.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5401 -0.8779 5.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5485 -2.1466 4.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0646 1.8531 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5469 3.3933 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0867 3.3611 3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1671 1.7957 3.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3858 3.3359 3.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5788 3.5644 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7273 4.5686 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6385 4.7968 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3232 -0.7424 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7247 -2.0334 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2711 -1.2646 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0480 -3.1306 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1055 -3.6987 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9187 -3.3747 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9962 -2.3152 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0433 -0.9864 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2862 -0.4573 -3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6526 -0.2369 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5521 -0.6216 -4.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9383 -0.1110 -4.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5936 1.3176 -3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0948 3.1927 -3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0853 1.8067 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7011 2.0844 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5183 2.6911 -5.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2669 1.2980 -6.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2740 2.6722 -5.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7980 -3.3084 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2802 -1.1723 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9063 -3.3553 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4254 -4.3265 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 -3.3251 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 -4.6194 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 -2.8105 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 -1.2139 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9252 1.6594 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7467 -4.0480 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 6
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 1
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
52 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
59 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
75 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
83 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
38 92 2 0
92 93 1 0
93 94 2 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 2 0
98100 1 0
100101 1 0
101102 1 0
101103 1 0
100104 1 0
104105 1 0
105106 2 0
105 5 1 0
15 9 1 0
97 32 1 0
96 34 1 0
94 36 1 0
44 39 1 0
90 45 1 0
91 42 1 0
89 48 1 0
71 65 1 0
1107 1 0
1108 1 0
1109 1 0
2110 1 6
3111 1 0
3112 1 0
3113 1 0
4114 1 0
4115 1 0
5116 1 1
6117 1 0
9118 1 6
10119 1 0
10120 1 0
11121 1 6
12122 1 0
13123 1 0
13124 1 0
14125 1 0
18126 1 6
19127 1 1
20128 1 0
20129 1 0
20130 1 0
21131 1 0
21132 1 0
21133 1 0
25134 1 6
26135 1 1
27136 1 0
27137 1 0
27138 1 0
28139 1 0
28140 1 0
28141 1 0
29142 1 0
32143 1 1
33144 1 0
33145 1 0
35146 1 0
37147 1 0
40148 1 0
41149 1 0
44150 1 0
46151 1 0
47152 1 0
47153 1 0
48154 1 6
51155 1 0
52156 1 6
53157 1 6
54158 1 0
54159 1 0
54160 1 0
55161 1 0
55162 1 0
55163 1 0
59164 1 6
60165 1 6
61166 1 0
61167 1 0
61168 1 0
62169 1 0
62170 1 0
62171 1 0
66172 1 0
67173 1 0
67174 1 0
68175 1 1
69176 1 0
70177 1 0
70178 1 0
71179 1 6
74180 1 0
75181 1 1
76182 1 0
76183 1 0
77184 1 1
78185 1 0
78186 1 0
78187 1 0
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79189 1 0
79190 1 0
82191 1 0
83192 1 1
84193 1 1
85194 1 0
85195 1 0
85196 1 0
86197 1 0
90198 1 6
91199 1 0
92200 1 0
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95202 1 0
96203 1 1
100204 1 6
101205 1 6
102206 1 0
102207 1 0
102208 1 0
103209 1 0
104210 1 0
M END
3D SDF for NP0023131 (Himastatin)
Mrv1652307042108143D
210219 0 0 0 0 999 V2000
-12.4135 -4.6974 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1702 -3.4468 0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2952 -3.4466 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4566 -2.1332 0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5983 -2.0001 1.3454 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9853 -0.6683 1.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.5942 0.4161 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8026 1.1342 2.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9794 0.8369 2.1816 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3788 1.4210 3.5725 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.8873 1.4884 3.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4033 1.7278 4.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2728 2.5126 2.5247 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7844 2.0418 1.2652 N 0 0 2 0 0 0 0 0 0 0 0 0
-13.3632 1.8885 1.2656 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5787 2.7072 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
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104210 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023131
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(N([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)[C@]1([H])N([H])C3=C([H])C([H])=C(C([H])=C3[C@]1(O[H])C2([H])[H])C1=C([H])C([H])=C2N([H])[C@@]3([H])N4C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]5([H])N(N([H])C([H])([H])[C@]([H])(O[H])C5([H])[H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]4([H])C([H])([H])[C@@]3(O[H])C2=C1[H])C([H])(C([H])([H])[H])C([H])([H])[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])(O[H])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71+,72+/m0/s1
> <INCHI_KEY>
OZPNLJQULOIOGU-UPABGHPRSA-N
> <FORMULA>
C72H104N14O20
> <MOLECULAR_WEIGHT>
1485.702
> <EXACT_MASS>
1484.755131805
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
158.69118988545725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4R,7S,12R,14R,17S,20R,23S,31R)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-bis(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-bis(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-triene-2,5,8,15,18,21-hexone
> <ALOGPS_LOGP>
1.79
> <JCHEM_LOGP>
-2.0507292566666644
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.470192298330899
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.055992280914955
> <JCHEM_PKA_STRONGEST_BASIC>
4.04002382799277
> <JCHEM_POLAR_SURFACE_AREA>
477.9399999999998
> <JCHEM_REFRACTIVITY>
396.7890000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7S,12R,14R,17S,20R,23S,31R)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-4,7-diisopropyl-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-4,7-diisopropyl-17-(2-methylpropyl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-triene-2,5,8,15,18,21-hexone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023131 (Himastatin)
RDKit 3D
210219 0 0 0 0 0 0 0 0999 V2000
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16 18 1 0
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22 23 1 0
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23 25 1 0
25 26 1 0
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103209 1 0
104210 1 0
M END
PDB for NP0023131 (Himastatin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -12.414 -4.697 0.007 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.170 -3.447 0.038 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.295 -3.447 1.076 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.457 -2.133 0.142 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.598 -2.000 1.345 0.00 0.00 C+0 HETATM 6 N UNK 0 -10.985 -0.668 1.503 0.00 0.00 N+0 HETATM 7 C UNK 0 -11.594 0.416 2.179 0.00 0.00 C+0 HETATM 8 O UNK 0 -10.803 1.134 2.901 0.00 0.00 O+0 HETATM 9 C UNK 0 -12.979 0.837 2.182 0.00 0.00 C+0 HETATM 10 C UNK 0 -13.379 1.421 3.572 0.00 0.00 C+0 HETATM 11 C UNK 0 -14.887 1.488 3.570 0.00 0.00 C+0 HETATM 12 O UNK 0 -15.403 1.728 4.816 0.00 0.00 O+0 HETATM 13 C UNK 0 -15.273 2.513 2.525 0.00 0.00 C+0 HETATM 14 N UNK 0 -14.784 2.042 1.265 0.00 0.00 N+0 HETATM 15 N UNK 0 -13.363 1.889 1.266 0.00 0.00 N+0 HETATM 16 C UNK 0 -12.579 2.707 0.473 0.00 0.00 C+0 HETATM 17 O UNK 0 -12.786 3.977 0.626 0.00 0.00 O+0 HETATM 18 C UNK 0 -11.539 2.365 -0.529 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.112 1.448 -1.613 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.252 2.194 -2.279 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.999 1.210 -2.610 0.00 0.00 C+0 HETATM 22 O UNK 0 -10.363 1.853 -0.040 0.00 0.00 O+0 HETATM 23 C UNK 0 -9.107 2.319 0.086 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.594 2.469 1.258 0.00 0.00 O+0 HETATM 25 C UNK 0 -8.227 2.690 -1.036 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.124 3.614 -0.565 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.275 3.960 -1.769 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.762 4.904 -0.077 0.00 0.00 C+0 HETATM 29 N UNK 0 -7.768 1.647 -1.876 0.00 0.00 N+0 HETATM 30 C UNK 0 -7.246 0.374 -1.569 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.352 -0.483 -2.492 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.604 -0.042 -0.320 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.233 0.668 -0.282 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.266 -0.462 -0.670 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.196 -0.728 -1.986 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.953 -0.307 0.038 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.687 0.036 -0.336 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.602 0.108 0.524 0.00 0.00 C+0 HETATM 39 C UNK 0 0.691 0.416 -0.062 0.00 0.00 C+0 HETATM 40 C UNK 0 0.753 1.245 -1.161 0.00 0.00 C+0 HETATM 41 C UNK 0 1.964 1.477 -1.812 0.00 0.00 C+0 HETATM 42 C UNK 0 3.132 0.895 -1.387 0.00 0.00 C+0 HETATM 43 C UNK 0 3.080 0.058 -0.276 0.00 0.00 C+0 HETATM 44 C UNK 0 1.886 -0.165 0.358 0.00 0.00 C+0 HETATM 45 C UNK 0 4.437 -0.485 -0.049 0.00 0.00 C+0 HETATM 46 O UNK 0 4.386 -1.819 0.363 0.00 0.00 O+0 HETATM 47 C UNK 0 5.370 0.360 0.775 0.00 0.00 C+0 HETATM 48 C UNK 0 6.437 0.748 -0.162 0.00 0.00 C+0 HETATM 49 C UNK 0 7.719 1.222 0.308 0.00 0.00 C+0 HETATM 50 O UNK 0 8.370 1.781 -0.681 0.00 0.00 O+0 HETATM 51 N UNK 0 8.403 1.231 1.518 0.00 0.00 N+0 HETATM 52 C UNK 0 9.069 0.233 2.295 0.00 0.00 C+0 HETATM 53 C UNK 0 8.359 -0.145 3.580 0.00 0.00 C+0 HETATM 54 C UNK 0 8.188 1.025 4.524 0.00 0.00 C+0 HETATM 55 C UNK 0 9.185 -1.249 4.237 0.00 0.00 C+0 HETATM 56 C UNK 0 10.474 0.677 2.709 0.00 0.00 C+0 HETATM 57 O UNK 0 10.578 0.838 3.982 0.00 0.00 O+0 HETATM 58 O UNK 0 11.464 0.869 1.877 0.00 0.00 O+0 HETATM 59 C UNK 0 12.387 1.638 1.290 0.00 0.00 C+0 HETATM 60 C UNK 0 12.677 3.010 1.860 0.00 0.00 C+0 HETATM 61 C UNK 0 13.132 2.845 3.299 0.00 0.00 C+0 HETATM 62 C UNK 0 11.586 4.001 1.736 0.00 0.00 C+0 HETATM 63 C UNK 0 13.724 0.945 1.264 0.00 0.00 C+0 HETATM 64 O UNK 0 14.713 1.418 1.951 0.00 0.00 O+0 HETATM 65 N UNK 0 14.035 -0.213 0.546 0.00 0.00 N+0 HETATM 66 N UNK 0 15.362 -0.522 0.141 0.00 0.00 N+0 HETATM 67 C UNK 0 15.822 -1.615 0.910 0.00 0.00 C+0 HETATM 68 C UNK 0 14.878 -2.741 1.071 0.00 0.00 C+0 HETATM 69 O UNK 0 15.273 -3.859 0.293 0.00 0.00 O+0 HETATM 70 C UNK 0 13.425 -2.476 0.961 0.00 0.00 C+0 HETATM 71 C UNK 0 13.078 -1.255 0.131 0.00 0.00 C+0 HETATM 72 C UNK 0 13.246 -1.552 -1.315 0.00 0.00 C+0 HETATM 73 O UNK 0 14.070 -2.511 -1.585 0.00 0.00 O+0 HETATM 74 N UNK 0 12.629 -0.923 -2.383 0.00 0.00 N+0 HETATM 75 C UNK 0 11.217 -0.819 -2.693 0.00 0.00 C+0 HETATM 76 C UNK 0 10.995 -0.106 -4.012 0.00 0.00 C+0 HETATM 77 C UNK 0 11.525 1.309 -3.997 0.00 0.00 C+0 HETATM 78 C UNK 0 10.818 2.128 -2.916 0.00 0.00 C+0 HETATM 79 C UNK 0 11.395 1.984 -5.321 0.00 0.00 C+0 HETATM 80 C UNK 0 10.530 -2.135 -2.773 0.00 0.00 C+0 HETATM 81 O UNK 0 11.200 -3.031 -3.420 0.00 0.00 O+0 HETATM 82 N UNK 0 9.297 -2.479 -2.247 0.00 0.00 N+0 HETATM 83 C UNK 0 8.610 -1.769 -1.167 0.00 0.00 C+0 HETATM 84 C UNK 0 8.000 -2.824 -0.229 0.00 0.00 C+0 HETATM 85 C UNK 0 7.198 -3.848 -0.996 0.00 0.00 C+0 HETATM 86 O UNK 0 7.342 -2.293 0.830 0.00 0.00 O+0 HETATM 87 C UNK 0 7.554 -0.942 -1.731 0.00 0.00 C+0 HETATM 88 O UNK 0 7.638 -0.763 -3.019 0.00 0.00 O+0 HETATM 89 N UNK 0 6.441 -0.284 -1.175 0.00 0.00 N+0 HETATM 90 C UNK 0 5.011 -0.402 -1.478 0.00 0.00 C+0 HETATM 91 N UNK 0 4.495 0.892 -1.892 0.00 0.00 N+0 HETATM 92 C UNK 0 -0.837 -0.184 1.841 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.124 -0.539 2.260 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.182 -0.608 1.386 0.00 0.00 C+0 HETATM 95 N UNK 0 -4.580 -1.009 1.510 0.00 0.00 N+0 HETATM 96 C UNK 0 -4.896 -1.568 0.186 0.00 0.00 C+0 HETATM 97 N UNK 0 -6.317 -1.430 -0.168 0.00 0.00 N+0 HETATM 98 C UNK 0 -7.226 -2.523 -0.330 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.665 -3.701 -0.287 0.00 0.00 O+0 HETATM 100 C UNK 0 -8.693 -2.538 -0.538 0.00 0.00 C+0 HETATM 101 C UNK 0 -8.919 -3.350 -1.817 0.00 0.00 C+0 HETATM 102 C UNK 0 -10.123 -2.995 -2.596 0.00 0.00 C+0 HETATM 103 O UNK 0 -8.578 -4.675 -1.710 0.00 0.00 O+0 HETATM 104 N UNK 0 -9.359 -3.152 0.586 0.00 0.00 N+0 HETATM 105 C UNK 0 -10.460 -2.957 1.376 0.00 0.00 C+0 HETATM 106 O UNK 0 -10.583 -3.766 2.396 0.00 0.00 O+0 HETATM 107 H UNK 0 -12.886 -5.400 -0.735 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.390 -4.568 -0.337 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.454 -5.170 1.026 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.764 -3.398 -0.949 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.921 -2.546 0.800 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.901 -3.349 2.089 0.00 0.00 H+0 HETATM 113 H UNK 0 -14.972 -4.317 0.959 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.317 -1.396 0.287 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.959 -1.839 -0.801 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.240 -2.179 2.225 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.041 -0.572 1.091 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.712 -0.022 2.106 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.986 2.456 3.573 0.00 0.00 H+0 HETATM 120 H UNK 0 -12.959 0.823 4.383 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.239 0.461 3.250 0.00 0.00 H+0 HETATM 122 H UNK 0 -15.274 2.622 5.176 0.00 0.00 H+0 HETATM 123 H UNK 0 -16.367 2.630 2.430 0.00 0.00 H+0 HETATM 124 H UNK 0 -14.805 3.484 2.779 0.00 0.00 H+0 HETATM 125 H UNK 0 -15.180 2.472 0.445 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.256 3.287 -1.130 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.436 0.484 -1.236 0.00 0.00 H+0 HETATM 128 H UNK 0 -13.424 1.735 -3.270 0.00 0.00 H+0 HETATM 129 H UNK 0 -14.164 2.069 -1.689 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.942 3.239 -2.455 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.526 0.856 -3.542 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.258 0.491 -2.251 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.592 2.203 -2.872 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.886 3.386 -1.671 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.474 3.195 0.201 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.301 3.128 -2.505 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.201 4.040 -1.443 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.618 4.897 -2.258 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.680 5.166 -0.628 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.944 4.829 1.025 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.050 5.743 -0.193 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.838 1.893 -2.945 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.192 0.257 0.583 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.018 1.055 0.711 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.181 1.445 -1.036 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.476 -0.005 -2.597 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.528 0.274 -1.402 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.137 1.749 -1.561 0.00 0.00 H+0 HETATM 149 H UNK 0 2.000 2.137 -2.683 0.00 0.00 H+0 HETATM 150 H UNK 0 1.788 -0.809 1.236 0.00 0.00 H+0 HETATM 151 H UNK 0 3.483 -2.047 0.667 0.00 0.00 H+0 HETATM 152 H UNK 0 5.766 -0.291 1.569 0.00 0.00 H+0 HETATM 153 H UNK 0 4.826 1.243 1.218 0.00 0.00 H+0 HETATM 154 H UNK 0 5.929 1.638 -0.748 0.00 0.00 H+0 HETATM 155 H UNK 0 8.485 2.208 2.006 0.00 0.00 H+0 HETATM 156 H UNK 0 9.273 -0.732 1.790 0.00 0.00 H+0 HETATM 157 H UNK 0 7.386 -0.584 3.292 0.00 0.00 H+0 HETATM 158 H UNK 0 8.517 1.930 4.022 0.00 0.00 H+0 HETATM 159 H UNK 0 7.091 1.098 4.750 0.00 0.00 H+0 HETATM 160 H UNK 0 8.759 0.797 5.447 0.00 0.00 H+0 HETATM 161 H UNK 0 10.044 -1.547 3.598 0.00 0.00 H+0 HETATM 162 H UNK 0 9.540 -0.878 5.231 0.00 0.00 H+0 HETATM 163 H UNK 0 8.549 -2.147 4.334 0.00 0.00 H+0 HETATM 164 H UNK 0 12.065 1.853 0.231 0.00 0.00 H+0 HETATM 165 H UNK 0 13.547 3.393 1.248 0.00 0.00 H+0 HETATM 166 H UNK 0 14.087 3.361 3.499 0.00 0.00 H+0 HETATM 167 H UNK 0 13.167 1.796 3.628 0.00 0.00 H+0 HETATM 168 H UNK 0 12.386 3.336 3.996 0.00 0.00 H+0 HETATM 169 H UNK 0 10.579 3.564 1.657 0.00 0.00 H+0 HETATM 170 H UNK 0 11.727 4.569 0.768 0.00 0.00 H+0 HETATM 171 H UNK 0 11.639 4.797 2.512 0.00 0.00 H+0 HETATM 172 H UNK 0 15.323 -0.742 -0.867 0.00 0.00 H+0 HETATM 173 H UNK 0 16.725 -2.033 0.355 0.00 0.00 H+0 HETATM 174 H UNK 0 16.271 -1.265 1.876 0.00 0.00 H+0 HETATM 175 H UNK 0 15.048 -3.131 2.133 0.00 0.00 H+0 HETATM 176 H UNK 0 16.105 -3.699 -0.195 0.00 0.00 H+0 HETATM 177 H UNK 0 12.919 -3.375 0.555 0.00 0.00 H+0 HETATM 178 H UNK 0 12.996 -2.315 1.968 0.00 0.00 H+0 HETATM 179 H UNK 0 12.043 -0.986 0.362 0.00 0.00 H+0 HETATM 180 H UNK 0 13.286 -0.457 -3.092 0.00 0.00 H+0 HETATM 181 H UNK 0 10.653 -0.237 -1.924 0.00 0.00 H+0 HETATM 182 H UNK 0 11.552 -0.622 -4.837 0.00 0.00 H+0 HETATM 183 H UNK 0 9.938 -0.111 -4.321 0.00 0.00 H+0 HETATM 184 H UNK 0 12.594 1.318 -3.702 0.00 0.00 H+0 HETATM 185 H UNK 0 11.095 3.193 -3.046 0.00 0.00 H+0 HETATM 186 H UNK 0 11.085 1.807 -1.913 0.00 0.00 H+0 HETATM 187 H UNK 0 9.701 2.084 -3.079 0.00 0.00 H+0 HETATM 188 H UNK 0 10.518 2.691 -5.255 0.00 0.00 H+0 HETATM 189 H UNK 0 11.267 1.298 -6.176 0.00 0.00 H+0 HETATM 190 H UNK 0 12.274 2.672 -5.452 0.00 0.00 H+0 HETATM 191 H UNK 0 8.798 -3.308 -2.632 0.00 0.00 H+0 HETATM 192 H UNK 0 9.280 -1.172 -0.551 0.00 0.00 H+0 HETATM 193 H UNK 0 8.906 -3.355 0.186 0.00 0.00 H+0 HETATM 194 H UNK 0 6.425 -4.327 -0.361 0.00 0.00 H+0 HETATM 195 H UNK 0 6.759 -3.325 -1.870 0.00 0.00 H+0 HETATM 196 H UNK 0 7.890 -4.619 -1.376 0.00 0.00 H+0 HETATM 197 H UNK 0 7.471 -2.811 1.682 0.00 0.00 H+0 HETATM 198 H UNK 0 4.710 -1.214 -2.107 0.00 0.00 H+0 HETATM 199 H UNK 0 4.925 1.659 -2.420 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.044 -0.145 2.577 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.310 -0.772 3.317 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.152 -0.902 2.348 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.460 -2.531 -0.004 0.00 0.00 H+0 HETATM 204 H UNK 0 -9.138 -1.564 -0.735 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.051 -2.964 -2.503 0.00 0.00 H+0 HETATM 206 H UNK 0 -10.297 -1.878 -2.502 0.00 0.00 H+0 HETATM 207 H UNK 0 -11.066 -3.454 -2.286 0.00 0.00 H+0 HETATM 208 H UNK 0 -9.975 -3.169 -3.703 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.152 -5.102 -1.036 0.00 0.00 H+0 HETATM 210 H UNK 0 -8.747 -4.048 0.847 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 1 3 4 110 CONECT 3 2 111 112 113 CONECT 4 2 5 114 115 CONECT 5 4 6 105 116 CONECT 6 5 7 117 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 118 CONECT 10 9 11 119 120 CONECT 11 10 12 13 121 CONECT 12 11 122 CONECT 13 11 14 123 124 CONECT 14 13 15 125 CONECT 15 14 16 9 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 126 CONECT 19 18 20 21 127 CONECT 20 19 128 129 130 CONECT 21 19 131 132 133 CONECT 22 18 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 134 CONECT 26 25 27 28 135 CONECT 27 26 136 137 138 CONECT 28 26 139 140 141 CONECT 29 25 30 142 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 97 143 CONECT 33 32 34 144 145 CONECT 34 33 35 36 96 CONECT 35 34 146 CONECT 36 34 37 94 CONECT 37 36 38 147 CONECT 38 37 39 92 CONECT 39 38 40 44 CONECT 40 39 41 148 CONECT 41 40 42 149 CONECT 42 41 43 91 CONECT 43 42 44 45 CONECT 44 43 39 150 CONECT 45 43 46 47 90 CONECT 46 45 151 CONECT 47 45 48 152 153 CONECT 48 47 49 89 154 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 155 CONECT 52 51 53 56 156 CONECT 53 52 54 55 157 CONECT 54 53 158 159 160 CONECT 55 53 161 162 163 CONECT 56 52 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 63 164 CONECT 60 59 61 62 165 CONECT 61 60 166 167 168 CONECT 62 60 169 170 171 CONECT 63 59 64 65 CONECT 64 63 CONECT 65 63 66 71 CONECT 66 65 67 172 CONECT 67 66 68 173 174 CONECT 68 67 69 70 175 CONECT 69 68 176 CONECT 70 68 71 177 178 CONECT 71 70 72 65 179 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 180 CONECT 75 74 76 80 181 CONECT 76 75 77 182 183 CONECT 77 76 78 79 184 CONECT 78 77 185 186 187 CONECT 79 77 188 189 190 CONECT 80 75 81 82 CONECT 81 80 CONECT 82 80 83 191 CONECT 83 82 84 87 192 CONECT 84 83 85 86 193 CONECT 85 84 194 195 196 CONECT 86 84 197 CONECT 87 83 88 89 CONECT 88 87 CONECT 89 87 90 48 CONECT 90 89 91 45 198 CONECT 91 90 42 199 CONECT 92 38 93 200 CONECT 93 92 94 201 CONECT 94 93 95 36 CONECT 95 94 96 202 CONECT 96 95 97 34 203 CONECT 97 96 98 32 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 104 204 CONECT 101 100 102 103 205 CONECT 102 101 206 207 208 CONECT 103 101 209 CONECT 104 100 105 210 CONECT 105 104 106 5 CONECT 106 105 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 2 CONECT 111 3 CONECT 112 3 CONECT 113 3 CONECT 114 4 CONECT 115 4 CONECT 116 5 CONECT 117 6 CONECT 118 9 CONECT 119 10 CONECT 120 10 CONECT 121 11 CONECT 122 12 CONECT 123 13 CONECT 124 13 CONECT 125 14 CONECT 126 18 CONECT 127 19 CONECT 128 20 CONECT 129 20 CONECT 130 20 CONECT 131 21 CONECT 132 21 CONECT 133 21 CONECT 134 25 CONECT 135 26 CONECT 136 27 CONECT 137 27 CONECT 138 27 CONECT 139 28 CONECT 140 28 CONECT 141 28 CONECT 142 29 CONECT 143 32 CONECT 144 33 CONECT 145 33 CONECT 146 35 CONECT 147 37 CONECT 148 40 CONECT 149 41 CONECT 150 44 CONECT 151 46 CONECT 152 47 CONECT 153 47 CONECT 154 48 CONECT 155 51 CONECT 156 52 CONECT 157 53 CONECT 158 54 CONECT 159 54 CONECT 160 54 CONECT 161 55 CONECT 162 55 CONECT 163 55 CONECT 164 59 CONECT 165 60 CONECT 166 61 CONECT 167 61 CONECT 168 61 CONECT 169 62 CONECT 170 62 CONECT 171 62 CONECT 172 66 CONECT 173 67 CONECT 174 67 CONECT 175 68 CONECT 176 69 CONECT 177 70 CONECT 178 70 CONECT 179 71 CONECT 180 74 CONECT 181 75 CONECT 182 76 CONECT 183 76 CONECT 184 77 CONECT 185 78 CONECT 186 78 CONECT 187 78 CONECT 188 79 CONECT 189 79 CONECT 190 79 CONECT 191 82 CONECT 192 83 CONECT 193 84 CONECT 194 85 CONECT 195 85 CONECT 196 85 CONECT 197 86 CONECT 198 90 CONECT 199 91 CONECT 200 92 CONECT 201 93 CONECT 202 95 CONECT 203 96 CONECT 204 100 CONECT 205 101 CONECT 206 102 CONECT 207 102 CONECT 208 102 CONECT 209 103 CONECT 210 104 MASTER 0 0 0 0 0 0 0 0 210 0 438 0 END SMILES for NP0023131 (Himastatin)[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(N([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)[C@]1([H])N([H])C3=C([H])C([H])=C(C([H])=C3[C@]1(O[H])C2([H])[H])C1=C([H])C([H])=C2N([H])[C@@]3([H])N4C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]5([H])N(N([H])C([H])([H])[C@]([H])(O[H])C5([H])[H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]4([H])C([H])([H])[C@@]3(O[H])C2=C1[H])C([H])(C([H])([H])[H])C([H])([H])[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])(O[H])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0023131 (Himastatin)InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71+,72+/m0/s1 3D Structure for NP0023131 (Himastatin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H104N14O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1485.7020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1484.75513 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4R,7S,12R,14R,17S,20R,23S,31R)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-bis(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-bis(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-triene-2,5,8,15,18,21-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4R,7S,12R,14R,17S,20R,23S,31R)-28-[(1S,4R,7S,12R,14R,17S,20R,23S,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-4,7-diisopropyl-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-4,7-diisopropyl-17-(2-methylpropyl)-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-triene-2,5,8,15,18,21-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)[C@@H](OC(=O)[C@H](NC(=O)[C@@H]2C[C@]3(O)[C@@H](NC4=C3C=C(C=C4)C3=CC4=C(N[C@H]5N6[C@@H](C[C@@]45O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N4NC[C@H](O)C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C6=O)C=C3)N2C(=O)[C@H](NC1=O)[C@H](C)O)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55-,56-,69-,70-,71+,72+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OZPNLJQULOIOGU-UPABGHPRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016115 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00028345 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8031048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9855348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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