Showing NP-Card for Orienticin A (NP0021133)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:25:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Orienticin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Orienticin A is found in Nocardia and Nocardia orientalis PA-42867. Based on a literature review very few articles have been published on (1R,2S,18S,19R,22R,25R,28R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-chloro-18,20,23,26,32,35,37,42,44-nonahydroxy-19-{[(2S)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021133 (Orienticin A)
Mrv1652307042107573D
199209 0 0 0 0 999 V2000
-11.6373 -6.3403 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
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83171 1 1 0 0 0
84172 1 0 0 0 0
84173 1 0 0 0 0
85174 1 0 0 0 0
86175 1 1 0 0 0
87176 1 0 0 0 0
88177 1 6 0 0 0
89178 1 0 0 0 0
90179 1 6 0 0 0
92180 1 6 0 0 0
93181 1 0 0 0 0
93182 1 0 0 0 0
95183 1 0 0 0 0
95184 1 0 0 0 0
95185 1 0 0 0 0
96186 1 0 0 0 0
96187 1 0 0 0 0
97188 1 6 0 0 0
98189 1 0 0 0 0
99190 1 6 0 0 0
100191 1 0 0 0 0
100192 1 0 0 0 0
100193 1 0 0 0 0
104194 1 0 0 0 0
105195 1 0 0 0 0
107196 1 0 0 0 0
108197 1 0 0 0 0
109198 1 6 0 0 0
110199 1 0 0 0 0
M END
3D MOL for NP0021133 (Orienticin A)
RDKit 3D
199209 0 0 0 0 0 0 0 0999 V2000
-11.6373 -6.3403 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0763 -5.0519 2.3310 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7584 -5.1428 1.7082 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7023 -5.8088 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4660 -5.2554 -0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9614 -5.1731 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8826 -4.0501 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9765 -3.9377 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4328 -3.1664 2.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8353 -3.4387 1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1923 -2.2028 1.8291 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7557 -2.2466 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3785 -1.4046 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 -2.8579 1.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -2.7813 0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5103 -3.7569 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -5.1415 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -5.6540 0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 -5.9695 -1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -3.2911 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -4.5738 0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 -2.6224 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -1.5658 0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7399 -1.9181 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -1.0599 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -2.7528 0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 -3.0210 -0.4168 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3438 -2.0019 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -1.1874 -1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 -1.7149 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 -1.1315 -0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8075 -1.9083 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3577 -1.2892 1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5010 -3.0472 -0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3116 -4.2375 -0.8667 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2520 -4.3158 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 -3.4012 -2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2406 -5.4397 -2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5507 -5.4775 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8254 -5.8296 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0882 -7.0005 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3987 -7.3524 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0162 -7.7672 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7065 -7.3964 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 -8.1528 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 -6.2519 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -5.8364 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 -4.5734 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -4.3636 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -5.3772 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 -6.6476 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -6.8535 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 -8.1261 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0671 0.3300 -0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9907 0.2646 -1.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2710 0.6087 -1.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3932 -0.2491 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7400 0.4052 -1.3225 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6708 -0.0941 -2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3843 -0.1045 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7600 1.8926 -1.3569 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6797 2.2992 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4441 2.5220 -1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4895 3.9999 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4402 1.9118 -1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 1.2368 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 1.6534 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 2.2629 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 2.4286 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 2.0468 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 2.2328 -3.6185 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 1.4394 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 2.9652 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 2.0310 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 0.7087 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 -0.1047 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 0.5358 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 1.8559 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 2.6125 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 4.0181 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 4.8152 0.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2096 4.7396 0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 5.3685 2.1383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6952 6.3938 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 5.7025 1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 5.8994 3.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1524 6.7739 3.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 6.7317 2.2374 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6855 6.6580 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 6.2208 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8896 6.5228 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 7.4982 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6276 7.0292 -1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 8.0517 -2.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8841 8.0906 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 7.7743 -3.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 9.3950 -2.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8365 9.5658 -3.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 9.7317 -0.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8416 11.0582 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 8.7051 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 2.6493 0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 1.8253 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 1.7048 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 0.8317 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9272 0.1118 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 0.2771 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 1.1658 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9401 -0.9917 1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0328 -0.6280 2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6047 -6.4442 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8857 -6.3985 3.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9462 -7.1513 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0219 -4.4815 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2362 -5.9219 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0621 -6.8926 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6486 -5.9662 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3896 -6.0799 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4887 -4.9257 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3611 -6.1510 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1368 -4.3471 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6416 -3.2444 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5475 -3.7151 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9388 -4.3495 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3893 -3.9014 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6267 -2.2125 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -3.6179 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -1.8269 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5224 -3.3784 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 -3.5822 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 -5.9440 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -5.7703 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 -3.0259 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -1.6730 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -3.5193 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 -3.2391 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2817 -1.9907 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 -1.0035 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5558 -3.0182 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 -4.3775 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5558 -5.3349 -3.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6950 -5.2410 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0107 -7.9178 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1544 -8.6628 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -9.0015 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -3.7695 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -5.2496 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 -7.4258 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 -8.8816 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6723 0.6409 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3139 0.8371 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4501 -1.1468 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3926 -0.7285 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2807 0.3604 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5631 -1.2027 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7041 0.2078 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3829 0.2395 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4529 -1.1383 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1093 2.3124 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7210 3.2815 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2448 2.2092 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5688 4.4269 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4493 4.2949 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6117 4.4251 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5326 1.6626 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 2.5707 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 1.2135 -2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 0.2366 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 -0.0078 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 4.2918 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 4.5853 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 7.2311 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 6.8479 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 5.9023 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 5.0626 3.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 7.2470 4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 7.7916 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 7.5252 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 6.8633 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 7.7746 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 6.1532 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8711 6.6742 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0707 9.0570 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6327 8.0461 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 7.2057 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4338 7.2424 -4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6466 8.6743 -4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6084 10.1467 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7793 10.9966 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 11.7440 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 11.5598 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 2.2003 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6273 0.9314 3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6390 -0.1560 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 1.1979 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5297 -1.3570 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2358 0.3374 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
3 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
35 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
31 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 1
58 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
54 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
70 72 2 0
69 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 1 6
94 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
99101 1 0
78102 1 0
102103 1 0
103104 2 0
104105 1 0
105106 2 0
106107 1 0
107108 2 0
106109 1 0
109110 1 0
109 11 1 0
76 23 1 0
90 81 1 0
101 92 1 0
108103 1 0
49 27 1 0
65 56 1 0
72 66 1 0
79 74 2 0
46 39 1 0
52 47 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
3115 1 1
4116 1 0
4117 1 0
5118 1 6
6119 1 0
6120 1 0
6121 1 0
7122 1 0
7123 1 0
7124 1 0
10125 1 0
11126 1 1
14127 1 0
15128 1 6
16129 1 0
16130 1 0
18131 1 0
18132 1 0
22133 1 0
23134 1 1
26135 1 0
27136 1 6
30137 1 0
31138 1 1
34139 1 0
35140 1 6
38141 1 0
40142 1 0
42143 1 0
43144 1 0
45145 1 0
48146 1 0
50147 1 0
51148 1 0
53149 1 0
54150 1 1
56151 1 1
57152 1 0
57153 1 0
59154 1 0
59155 1 0
59156 1 0
60157 1 0
60158 1 0
61159 1 6
62160 1 0
63161 1 1
64162 1 0
64163 1 0
64164 1 0
67165 1 0
68166 1 0
72167 1 0
75168 1 0
77169 1 0
81170 1 1
83171 1 1
84172 1 0
84173 1 0
85174 1 0
86175 1 1
87176 1 0
88177 1 6
89178 1 0
90179 1 6
92180 1 6
93181 1 0
93182 1 0
95183 1 0
95184 1 0
95185 1 0
96186 1 0
96187 1 0
97188 1 6
98189 1 0
99190 1 6
100191 1 0
100192 1 0
100193 1 0
104194 1 0
105195 1 0
107196 1 0
108197 1 0
109198 1 6
110199 1 0
M END
3D SDF for NP0021133 (Orienticin A)
Mrv1652307042107573D
199209 0 0 0 0 999 V2000
-11.6373 -6.3403 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0763 -5.0519 2.3310 N 0 0 2 0 0 0 0 0 0 0 0 0
-9.7584 -5.1428 1.7082 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7023 -5.8088 0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4660 -5.2554 -0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9614 -5.1731 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8826 -4.0501 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9765 -3.9377 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4328 -3.1664 2.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8353 -3.4387 1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1923 -2.2028 1.8291 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7557 -2.2466 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3785 -1.4046 2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 -2.8579 1.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -2.7813 0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5103 -3.7569 -0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5085 -5.1415 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -5.6540 0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 -5.9695 -1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -3.2911 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -4.5738 0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 -2.6224 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -1.5658 0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7399 -1.9181 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -1.0599 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -2.7528 0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 -3.0210 -0.4168 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3438 -2.0019 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -1.1874 -1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 -1.7149 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 -1.1315 -0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.3577 -1.2892 1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3116 -4.2375 -0.8667 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2520 -4.3158 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 -3.4012 -2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2406 -5.4397 -2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5507 -5.4775 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8254 -5.8296 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0882 -7.0005 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3987 -7.3524 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0162 -7.7672 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7065 -7.3964 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 -8.1528 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 -6.2519 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -5.8364 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 -4.5734 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -4.3636 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -5.3772 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 -6.6476 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -6.8535 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 -8.1261 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0671 0.3300 -0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9907 0.2646 -1.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2710 0.6087 -1.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3932 -0.2491 -1.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7400 0.4052 -1.3225 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6708 -0.0941 -2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3843 -0.1045 -0.0860 N 0 0 2 0 0 0 0 0 0 0 0 0
10.7600 1.8926 -1.3569 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6797 2.2992 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4441 2.5220 -1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4895 3.9999 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4402 1.9118 -1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 1.2368 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 1.6534 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 2.2629 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 2.4286 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 2.0468 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 2.2328 -3.6185 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 1.4394 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 2.9652 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 2.0310 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 0.7087 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 -0.1047 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 0.5358 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 1.8559 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 2.6125 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 4.0181 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 4.8152 0.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2096 4.7396 0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 5.3685 2.1383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6952 6.3938 1.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7699 5.7025 1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 5.8994 3.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1524 6.7739 3.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6134 6.2208 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8896 6.5228 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 7.4982 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6276 7.0292 -1.7784 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4714 8.0517 -2.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8841 8.0906 -1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 7.7743 -3.8866 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.7955 9.3950 -2.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8365 9.5658 -3.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 9.7317 -0.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8416 11.0582 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2757 1.7048 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 0.8317 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9272 0.1118 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 0.2771 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 1.1658 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9401 -0.9917 1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0328 -0.6280 2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6047 -6.4442 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8857 -6.3985 3.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9462 -7.1513 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0219 -4.4815 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2362 -5.9219 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0621 -6.8926 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6486 -5.9662 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3896 -6.0799 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4887 -4.9257 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3611 -6.1510 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1368 -4.3471 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6416 -3.2444 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5475 -3.7151 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9388 -4.3495 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3893 -3.9014 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6267 -2.2125 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2932 -5.9440 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -5.7703 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 -3.0259 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -1.6730 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -3.5193 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 -3.2391 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2817 -1.9907 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 -1.0035 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5558 -3.0182 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 -4.3775 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5558 -5.3349 -3.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6950 -5.2410 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0107 -7.9178 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1544 -8.6628 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -9.0015 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -3.7695 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -5.2496 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 -7.4258 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 -8.8816 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6723 0.6409 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3139 0.8371 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4501 -1.1468 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3926 -0.7285 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2807 0.3604 -3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5631 -1.2027 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7041 0.2078 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3829 0.2395 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4529 -1.1383 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1093 2.3124 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7210 3.2815 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2448 2.2092 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5688 4.4269 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4493 4.2949 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6117 4.4251 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5326 1.6626 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 2.5707 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 1.2135 -2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 0.2366 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 -0.0078 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 4.2918 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 4.5853 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 7.2311 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 6.8479 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 5.9023 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 5.0626 3.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 7.2470 4.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 7.7916 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 7.5252 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9207 11.7440 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 11.5598 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 2.2003 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6273 0.9314 3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6390 -0.1560 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 1.1979 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5297 -1.3570 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2358 0.3374 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
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43 44 1 0 0 0 0
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49 50 2 0 0 0 0
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51 52 2 0 0 0 0
52 53 1 0 0 0 0
31 54 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
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61 62 1 0 0 0 0
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63 65 1 0 0 0 0
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70 71 1 0 0 0 0
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92 93 1 0 0 0 0
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94 97 1 0 0 0 0
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97 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
78102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
106109 1 0 0 0 0
109110 1 0 0 0 0
109 11 1 0 0 0 0
76 23 1 0 0 0 0
90 81 1 0 0 0 0
101 92 1 0 0 0 0
108103 1 0 0 0 0
49 27 1 0 0 0 0
65 56 1 0 0 0 0
72 66 1 0 0 0 0
79 74 2 0 0 0 0
46 39 1 0 0 0 0
52 47 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
2114 1 0 0 0 0
3115 1 1 0 0 0
4116 1 0 0 0 0
4117 1 0 0 0 0
5118 1 6 0 0 0
6119 1 0 0 0 0
6120 1 0 0 0 0
6121 1 0 0 0 0
7122 1 0 0 0 0
7123 1 0 0 0 0
7124 1 0 0 0 0
10125 1 0 0 0 0
11126 1 1 0 0 0
14127 1 0 0 0 0
15128 1 6 0 0 0
16129 1 0 0 0 0
16130 1 0 0 0 0
18131 1 0 0 0 0
18132 1 0 0 0 0
22133 1 0 0 0 0
23134 1 1 0 0 0
26135 1 0 0 0 0
27136 1 6 0 0 0
30137 1 0 0 0 0
31138 1 1 0 0 0
34139 1 0 0 0 0
35140 1 6 0 0 0
38141 1 0 0 0 0
40142 1 0 0 0 0
42143 1 0 0 0 0
43144 1 0 0 0 0
45145 1 0 0 0 0
48146 1 0 0 0 0
50147 1 0 0 0 0
51148 1 0 0 0 0
53149 1 0 0 0 0
54150 1 1 0 0 0
56151 1 1 0 0 0
57152 1 0 0 0 0
57153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
59156 1 0 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
61159 1 6 0 0 0
62160 1 0 0 0 0
63161 1 1 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 0 0 0 0
72167 1 0 0 0 0
75168 1 0 0 0 0
77169 1 0 0 0 0
81170 1 1 0 0 0
83171 1 1 0 0 0
84172 1 0 0 0 0
84173 1 0 0 0 0
85174 1 0 0 0 0
86175 1 1 0 0 0
87176 1 0 0 0 0
88177 1 6 0 0 0
89178 1 0 0 0 0
90179 1 6 0 0 0
92180 1 6 0 0 0
93181 1 0 0 0 0
93182 1 0 0 0 0
95183 1 0 0 0 0
95184 1 0 0 0 0
95185 1 0 0 0 0
96186 1 0 0 0 0
96187 1 0 0 0 0
97188 1 6 0 0 0
98189 1 0 0 0 0
99190 1 6 0 0 0
100191 1 0 0 0 0
100192 1 0 0 0 0
100193 1 0 0 0 0
104194 1 0 0 0 0
105195 1 0 0 0 0
107196 1 0 0 0 0
108197 1 0 0 0 0
109198 1 6 0 0 0
110199 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021133
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)30-8-12-35(13-9-30)105-44-19-33-20-45(60(44)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)106-43-15-11-32(18-38(43)74)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48+,49+,51-,52-,53-,54-,55-,56+,57-,58+,59+,61+,62-,63-,71-,72+,73+/m1/s1
> <INCHI_KEY>
BURNGCVAUVZERJ-KIQACBBASA-N
> <FORMULA>
C73H89ClN10O26
> <MOLECULAR_WEIGHT>
1558.01
> <EXACT_MASS>
1556.5638007
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
161.52658838019732
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,18S,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
-0.15
> <JCHEM_LOGP>
-5.288202567167191
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.831342146451199
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9777300226113788
> <JCHEM_PKA_STRONGEST_BASIC>
10.475442437184862
> <JCHEM_POLAR_SURFACE_AREA>
574.9700000000003
> <JCHEM_REFRACTIVITY>
377.4582999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,18S,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021133 (Orienticin A)
RDKit 3D
199209 0 0 0 0 0 0 0 0999 V2000
-11.6373 -6.3403 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0763 -5.0519 2.3310 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8772 -2.7813 0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0
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110199 1 0
M END
PDB for NP0021133 (Orienticin A)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 -11.637 -6.340 2.664 0.00 0.00 C+0 HETATM 2 N UNK 0 -11.076 -5.052 2.331 0.00 0.00 N+0 HETATM 3 C UNK 0 -9.758 -5.143 1.708 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.702 -5.809 0.407 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.466 -5.255 -0.732 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.961 -5.173 -0.506 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.883 -4.050 -1.403 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.976 -3.938 1.959 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.433 -3.166 2.939 0.00 0.00 O+0 HETATM 10 N UNK 0 -7.835 -3.439 1.367 0.00 0.00 N+0 HETATM 11 C UNK 0 -7.192 -2.203 1.829 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.756 -2.247 1.964 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.378 -1.405 2.966 0.00 0.00 O+0 HETATM 14 N UNK 0 -4.646 -2.858 1.422 0.00 0.00 N+0 HETATM 15 C UNK 0 -3.877 -2.781 0.201 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.510 -3.757 -0.817 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.508 -5.141 -0.420 0.00 0.00 C+0 HETATM 18 N UNK 0 -5.316 -5.654 0.615 0.00 0.00 N+0 HETATM 19 O UNK 0 -3.728 -5.970 -1.035 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.478 -3.291 0.345 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.386 -4.574 0.611 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.227 -2.622 0.237 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.684 -1.566 0.963 0.00 0.00 C+0 HETATM 24 C UNK 0 0.740 -1.918 1.141 0.00 0.00 C+0 HETATM 25 O UNK 0 1.232 -1.060 2.074 0.00 0.00 O+0 HETATM 26 N UNK 0 1.704 -2.753 0.730 0.00 0.00 N+0 HETATM 27 C UNK 0 2.522 -3.021 -0.417 0.00 0.00 C+0 HETATM 28 C UNK 0 3.344 -2.002 -1.071 0.00 0.00 C+0 HETATM 29 O UNK 0 2.663 -1.187 -1.817 0.00 0.00 O+0 HETATM 30 N UNK 0 4.747 -1.715 -1.073 0.00 0.00 N+0 HETATM 31 C UNK 0 5.649 -1.131 -0.185 0.00 0.00 C+0 HETATM 32 C UNK 0 6.808 -1.908 0.217 0.00 0.00 C+0 HETATM 33 O UNK 0 7.358 -1.289 1.300 0.00 0.00 O+0 HETATM 34 N UNK 0 7.501 -3.047 -0.153 0.00 0.00 N+0 HETATM 35 C UNK 0 7.312 -4.237 -0.867 0.00 0.00 C+0 HETATM 36 C UNK 0 8.252 -4.316 -2.023 0.00 0.00 C+0 HETATM 37 O UNK 0 9.043 -3.401 -2.262 0.00 0.00 O+0 HETATM 38 O UNK 0 8.241 -5.440 -2.844 0.00 0.00 O+0 HETATM 39 C UNK 0 7.551 -5.478 -0.032 0.00 0.00 C+0 HETATM 40 C UNK 0 8.825 -5.830 0.264 0.00 0.00 C+0 HETATM 41 C UNK 0 9.088 -7.000 0.990 0.00 0.00 C+0 HETATM 42 O UNK 0 10.399 -7.352 1.291 0.00 0.00 O+0 HETATM 43 C UNK 0 8.016 -7.767 1.387 0.00 0.00 C+0 HETATM 44 C UNK 0 6.707 -7.396 1.082 0.00 0.00 C+0 HETATM 45 O UNK 0 5.610 -8.153 1.478 0.00 0.00 O+0 HETATM 46 C UNK 0 6.429 -6.252 0.373 0.00 0.00 C+0 HETATM 47 C UNK 0 5.027 -5.836 0.059 0.00 0.00 C+0 HETATM 48 C UNK 0 4.492 -4.573 0.239 0.00 0.00 C+0 HETATM 49 C UNK 0 3.232 -4.364 -0.316 0.00 0.00 C+0 HETATM 50 C UNK 0 2.571 -5.377 -0.983 0.00 0.00 C+0 HETATM 51 C UNK 0 3.090 -6.648 -1.158 0.00 0.00 C+0 HETATM 52 C UNK 0 4.346 -6.854 -0.618 0.00 0.00 C+0 HETATM 53 O UNK 0 4.932 -8.126 -0.777 0.00 0.00 O+0 HETATM 54 C UNK 0 6.067 0.330 -0.487 0.00 0.00 C+0 HETATM 55 O UNK 0 6.991 0.265 -1.462 0.00 0.00 O+0 HETATM 56 C UNK 0 8.271 0.609 -1.193 0.00 0.00 C+0 HETATM 57 C UNK 0 9.393 -0.249 -1.522 0.00 0.00 C+0 HETATM 58 C UNK 0 10.740 0.405 -1.323 0.00 0.00 C+0 HETATM 59 C UNK 0 11.671 -0.094 -2.438 0.00 0.00 C+0 HETATM 60 N UNK 0 11.384 -0.105 -0.086 0.00 0.00 N+0 HETATM 61 C UNK 0 10.760 1.893 -1.357 0.00 0.00 C+0 HETATM 62 O UNK 0 11.680 2.299 -0.346 0.00 0.00 O+0 HETATM 63 C UNK 0 9.444 2.522 -1.005 0.00 0.00 C+0 HETATM 64 C UNK 0 9.489 4.000 -1.084 0.00 0.00 C+0 HETATM 65 O UNK 0 8.440 1.912 -1.757 0.00 0.00 O+0 HETATM 66 C UNK 0 4.876 1.237 -0.575 0.00 0.00 C+0 HETATM 67 C UNK 0 4.261 1.653 0.563 0.00 0.00 C+0 HETATM 68 C UNK 0 2.958 2.263 0.449 0.00 0.00 C+0 HETATM 69 C UNK 0 2.328 2.429 -0.752 0.00 0.00 C+0 HETATM 70 C UNK 0 2.936 2.047 -1.891 0.00 0.00 C+0 HETATM 71 Cl UNK 0 2.401 2.233 -3.619 0.00 0.00 Cl+0 HETATM 72 C UNK 0 4.233 1.439 -1.793 0.00 0.00 C+0 HETATM 73 O UNK 0 0.973 2.965 -0.653 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.050 2.031 -0.195 0.00 0.00 C+0 HETATM 75 C UNK 0 0.145 0.709 0.083 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.903 -0.105 0.542 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.159 0.536 0.675 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.354 1.856 0.388 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.289 2.612 -0.045 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.415 4.018 -0.342 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.216 4.815 0.809 0.00 0.00 C+0 HETATM 82 O UNK 0 0.210 4.740 0.994 0.00 0.00 O+0 HETATM 83 C UNK 0 0.601 5.369 2.138 0.00 0.00 C+0 HETATM 84 C UNK 0 1.695 6.394 1.847 0.00 0.00 C+0 HETATM 85 O UNK 0 2.770 5.702 1.303 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.488 5.899 3.014 0.00 0.00 C+0 HETATM 87 O UNK 0 0.152 6.774 3.923 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.448 6.732 2.237 0.00 0.00 C+0 HETATM 89 O UNK 0 -2.686 6.658 2.873 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.613 6.221 0.782 0.00 0.00 C+0 HETATM 91 O UNK 0 -2.890 6.523 0.428 0.00 0.00 O+0 HETATM 92 C UNK 0 -3.003 7.498 -0.523 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.628 7.029 -1.778 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.471 8.052 -2.463 0.00 0.00 C+0 HETATM 95 C UNK 0 -5.884 8.091 -1.916 0.00 0.00 C+0 HETATM 96 N UNK 0 -4.562 7.774 -3.887 0.00 0.00 N+0 HETATM 97 C UNK 0 -3.796 9.395 -2.343 0.00 0.00 C+0 HETATM 98 O UNK 0 -2.837 9.566 -3.321 0.00 0.00 O+0 HETATM 99 C UNK 0 -3.324 9.732 -0.970 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.842 11.058 -0.540 0.00 0.00 C+0 HETATM 101 O UNK 0 -3.513 8.705 -0.046 0.00 0.00 O+0 HETATM 102 O UNK 0 -3.576 2.649 0.454 0.00 0.00 O+0 HETATM 103 C UNK 0 -4.765 1.825 0.638 0.00 0.00 C+0 HETATM 104 C UNK 0 -5.276 1.705 1.869 0.00 0.00 C+0 HETATM 105 C UNK 0 -6.387 0.832 2.108 0.00 0.00 C+0 HETATM 106 C UNK 0 -6.927 0.112 1.058 0.00 0.00 C+0 HETATM 107 C UNK 0 -6.390 0.277 -0.206 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.281 1.166 -0.396 0.00 0.00 C+0 HETATM 109 C UNK 0 -7.940 -0.992 1.327 0.00 0.00 C+0 HETATM 110 O UNK 0 -9.033 -0.628 2.133 0.00 0.00 O+0 HETATM 111 H UNK 0 -12.605 -6.444 2.110 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.886 -6.399 3.753 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.946 -7.151 2.382 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.022 -4.481 3.198 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.236 -5.922 2.437 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.062 -6.893 0.513 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.649 -5.966 0.030 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.390 -6.080 -1.549 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.489 -4.926 -1.470 0.00 0.00 H+0 HETATM 120 H UNK 0 -12.361 -6.151 -0.205 0.00 0.00 H+0 HETATM 121 H UNK 0 -12.137 -4.347 0.193 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.642 -3.244 -0.721 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.547 -3.715 -2.247 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.939 -4.349 -1.950 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.389 -3.901 0.560 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.627 -2.212 2.956 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.171 -3.618 2.077 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.876 -1.827 -0.316 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.522 -3.378 -1.049 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.926 -3.582 -1.773 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.293 -5.944 0.347 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.004 -5.770 1.591 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.601 -3.026 -0.560 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.104 -1.673 2.066 0.00 0.00 H+0 HETATM 135 H UNK 0 2.004 -3.519 1.516 0.00 0.00 H+0 HETATM 136 H UNK 0 1.704 -3.239 -1.192 0.00 0.00 H+0 HETATM 137 H UNK 0 5.282 -1.991 -2.001 0.00 0.00 H+0 HETATM 138 H UNK 0 5.122 -1.004 0.862 0.00 0.00 H+0 HETATM 139 H UNK 0 8.556 -3.018 0.227 0.00 0.00 H+0 HETATM 140 H UNK 0 6.307 -4.378 -1.314 0.00 0.00 H+0 HETATM 141 H UNK 0 8.556 -5.335 -3.801 0.00 0.00 H+0 HETATM 142 H UNK 0 9.695 -5.241 -0.031 0.00 0.00 H+0 HETATM 143 H UNK 0 11.011 -7.918 0.749 0.00 0.00 H+0 HETATM 144 H UNK 0 8.154 -8.663 1.937 0.00 0.00 H+0 HETATM 145 H UNK 0 5.757 -9.002 1.980 0.00 0.00 H+0 HETATM 146 H UNK 0 4.969 -3.769 0.897 0.00 0.00 H+0 HETATM 147 H UNK 0 1.556 -5.250 -1.420 0.00 0.00 H+0 HETATM 148 H UNK 0 2.567 -7.426 -1.675 0.00 0.00 H+0 HETATM 149 H UNK 0 4.486 -8.882 -1.250 0.00 0.00 H+0 HETATM 150 H UNK 0 6.672 0.641 0.385 0.00 0.00 H+0 HETATM 151 H UNK 0 8.314 0.837 -0.109 0.00 0.00 H+0 HETATM 152 H UNK 0 9.450 -1.147 -0.820 0.00 0.00 H+0 HETATM 153 H UNK 0 9.393 -0.729 -2.513 0.00 0.00 H+0 HETATM 154 H UNK 0 11.281 0.360 -3.369 0.00 0.00 H+0 HETATM 155 H UNK 0 11.563 -1.203 -2.577 0.00 0.00 H+0 HETATM 156 H UNK 0 12.704 0.208 -2.246 0.00 0.00 H+0 HETATM 157 H UNK 0 12.383 0.240 -0.096 0.00 0.00 H+0 HETATM 158 H UNK 0 11.453 -1.138 -0.212 0.00 0.00 H+0 HETATM 159 H UNK 0 11.109 2.312 -2.319 0.00 0.00 H+0 HETATM 160 H UNK 0 11.721 3.281 -0.297 0.00 0.00 H+0 HETATM 161 H UNK 0 9.245 2.209 0.067 0.00 0.00 H+0 HETATM 162 H UNK 0 9.569 4.427 -0.068 0.00 0.00 H+0 HETATM 163 H UNK 0 10.449 4.295 -1.607 0.00 0.00 H+0 HETATM 164 H UNK 0 8.612 4.425 -1.609 0.00 0.00 H+0 HETATM 165 H UNK 0 4.533 1.663 1.657 0.00 0.00 H+0 HETATM 166 H UNK 0 2.683 2.571 1.486 0.00 0.00 H+0 HETATM 167 H UNK 0 4.542 1.214 -2.834 0.00 0.00 H+0 HETATM 168 H UNK 0 1.173 0.237 -0.142 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.079 -0.008 1.023 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.641 4.292 1.695 0.00 0.00 H+0 HETATM 171 H UNK 0 1.133 4.585 2.764 0.00 0.00 H+0 HETATM 172 H UNK 0 1.324 7.231 1.246 0.00 0.00 H+0 HETATM 173 H UNK 0 2.086 6.848 2.800 0.00 0.00 H+0 HETATM 174 H UNK 0 3.630 5.902 1.749 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.934 5.063 3.566 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.503 7.247 4.491 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.123 7.792 2.158 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.174 7.525 2.849 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.941 6.863 0.140 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.926 7.775 -0.780 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.276 6.153 -1.567 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.871 6.674 -2.531 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.071 9.057 -1.375 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.633 8.046 -2.723 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.094 7.206 -1.245 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.434 7.242 -4.063 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.647 8.674 -4.429 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.608 10.147 -2.605 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.241 8.797 -3.367 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.198 9.850 -1.036 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.779 10.997 0.056 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.921 11.744 -1.409 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.111 11.560 0.166 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.990 2.200 2.834 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.627 0.931 3.193 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.639 -0.156 -1.209 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.035 1.198 -1.506 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.530 -1.357 0.454 0.00 0.00 H+0 HETATM 199 H UNK 0 -9.236 0.337 2.059 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 CONECT 3 2 4 8 115 CONECT 4 3 5 116 117 CONECT 5 4 6 7 118 CONECT 6 5 119 120 121 CONECT 7 5 122 123 124 CONECT 8 3 9 10 CONECT 9 8 CONECT 10 8 11 125 CONECT 11 10 12 109 126 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 127 CONECT 15 14 16 20 128 CONECT 16 15 17 129 130 CONECT 17 16 18 19 CONECT 18 17 131 132 CONECT 19 17 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 133 CONECT 23 22 24 76 134 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 135 CONECT 27 26 28 49 136 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 137 CONECT 31 30 32 54 138 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 139 CONECT 35 34 36 39 140 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 141 CONECT 39 35 40 46 CONECT 40 39 41 142 CONECT 41 40 42 43 CONECT 42 41 143 CONECT 43 41 44 144 CONECT 44 43 45 46 CONECT 45 44 145 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 146 CONECT 49 48 50 27 CONECT 50 49 51 147 CONECT 51 50 52 148 CONECT 52 51 53 47 CONECT 53 52 149 CONECT 54 31 55 66 150 CONECT 55 54 56 CONECT 56 55 57 65 151 CONECT 57 56 58 152 153 CONECT 58 57 59 60 61 CONECT 59 58 154 155 156 CONECT 60 58 157 158 CONECT 61 58 62 63 159 CONECT 62 61 160 CONECT 63 61 64 65 161 CONECT 64 63 162 163 164 CONECT 65 63 56 CONECT 66 54 67 72 CONECT 67 66 68 165 CONECT 68 67 69 166 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 66 167 CONECT 73 69 74 CONECT 74 73 75 79 CONECT 75 74 76 168 CONECT 76 75 77 23 CONECT 77 76 78 169 CONECT 78 77 79 102 CONECT 79 78 80 74 CONECT 80 79 81 CONECT 81 80 82 90 170 CONECT 82 81 83 CONECT 83 82 84 86 171 CONECT 84 83 85 172 173 CONECT 85 84 174 CONECT 86 83 87 88 175 CONECT 87 86 176 CONECT 88 86 89 90 177 CONECT 89 88 178 CONECT 90 88 91 81 179 CONECT 91 90 92 CONECT 92 91 93 101 180 CONECT 93 92 94 181 182 CONECT 94 93 95 96 97 CONECT 95 94 183 184 185 CONECT 96 94 186 187 CONECT 97 94 98 99 188 CONECT 98 97 189 CONECT 99 97 100 101 190 CONECT 100 99 191 192 193 CONECT 101 99 92 CONECT 102 78 103 CONECT 103 102 104 108 CONECT 104 103 105 194 CONECT 105 104 106 195 CONECT 106 105 107 109 CONECT 107 106 108 196 CONECT 108 107 103 197 CONECT 109 106 110 11 198 CONECT 110 109 199 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 3 CONECT 116 4 CONECT 117 4 CONECT 118 5 CONECT 119 6 CONECT 120 6 CONECT 121 6 CONECT 122 7 CONECT 123 7 CONECT 124 7 CONECT 125 10 CONECT 126 11 CONECT 127 14 CONECT 128 15 CONECT 129 16 CONECT 130 16 CONECT 131 18 CONECT 132 18 CONECT 133 22 CONECT 134 23 CONECT 135 26 CONECT 136 27 CONECT 137 30 CONECT 138 31 CONECT 139 34 CONECT 140 35 CONECT 141 38 CONECT 142 40 CONECT 143 42 CONECT 144 43 CONECT 145 45 CONECT 146 48 CONECT 147 50 CONECT 148 51 CONECT 149 53 CONECT 150 54 CONECT 151 56 CONECT 152 57 CONECT 153 57 CONECT 154 59 CONECT 155 59 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 63 CONECT 162 64 CONECT 163 64 CONECT 164 64 CONECT 165 67 CONECT 166 68 CONECT 167 72 CONECT 168 75 CONECT 169 77 CONECT 170 81 CONECT 171 83 CONECT 172 84 CONECT 173 84 CONECT 174 85 CONECT 175 86 CONECT 176 87 CONECT 177 88 CONECT 178 89 CONECT 179 90 CONECT 180 92 CONECT 181 93 CONECT 182 93 CONECT 183 95 CONECT 184 95 CONECT 185 95 CONECT 186 96 CONECT 187 96 CONECT 188 97 CONECT 189 98 CONECT 190 99 CONECT 191 100 CONECT 192 100 CONECT 193 100 CONECT 194 104 CONECT 195 105 CONECT 196 107 CONECT 197 108 CONECT 198 109 CONECT 199 110 MASTER 0 0 0 0 0 0 0 0 199 0 418 0 END SMILES for NP0021133 (Orienticin A)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])=C4[H])C([H])([H])C(=O)N([H])[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021133 (Orienticin A)InChI=1S/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)30-8-12-35(13-9-30)105-44-19-33-20-45(60(44)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)106-43-15-11-32(18-38(43)74)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48+,49+,51-,52-,53-,54-,55-,56+,57-,58+,59+,61+,62-,63-,71-,72+,73+/m1/s1 3D Structure for NP0021133 (Orienticin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C73H89ClN10O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1558.0100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1556.56380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,18S,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,18S,22R,25R,28R,40R)-2-{[(2R,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2R,3S,4S,5S,6S)-3-{[(2S,4S,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-49-chloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@H](CC(C)C)C(=O)N[C@@H]1[C@@H](O)C2=CC=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@H](O[C@H]5C[C@](C)(N)[C@H](O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(N)=O)NC1=O)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@@H](C)O1)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)30-8-12-35(13-9-30)105-44-19-33-20-45(60(44)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)106-43-15-11-32(18-38(43)74)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48+,49+,51-,52-,53?,54-,55-,56+,57-,58+,59+,61+,62-,63-,71-,72+,73+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BURNGCVAUVZERJ-KIQACBBASA-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 | NPA021351 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589287 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
