Showing NP-Card for Trichorozin I (NP0022248)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:27:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022248 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorozin I | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorozin I belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Trichorozin I is found in Trichoderma harzianum. Based on a literature review very few articles have been published on Trichorozin I. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022248 (Trichorozin I)
Mrv1652307042108063D
182183 0 0 0 0 999 V2000
-11.9289 -3.0031 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1953 -1.8697 1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7192 -1.7577 0.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0341 -3.0570 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0634 -0.6239 1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6133 0.6925 1.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3944 1.1184 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6703 0.2711 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9693 2.4709 0.0578 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0174 3.6030 -0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2023 3.7449 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8927 4.1437 2.3789 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 3.5276 1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7976 2.4927 -1.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1815 2.7106 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7286 2.9050 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0968 2.7235 -2.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6416 3.6602 -3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0741 1.2981 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4547 2.9821 -1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.7813 4.1941 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1887 4.4484 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9078 5.0495 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6579 -0.6505 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 0.1769 2.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 -1.4451 1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 -1.3849 1.7836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4725 -2.6113 1.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9582 -3.8680 2.1413 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0137 -3.8621 3.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9830 -4.9824 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 -0.2315 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 0.1013 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 0.4711 1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7190 1.5760 1.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8974 2.0944 2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 2.6723 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 1.1228 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 -0.0853 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 1.9390 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 3.3268 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5046 3.8395 -0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3457 2.6022 -0.9224 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2785 1.5088 -1.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9371 0.2571 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -0.0676 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 -0.6112 -1.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -1.8570 -0.8589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5946 -1.9427 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -1.5611 -2.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 -2.4153 -1.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -2.3966 -1.9132 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7652 -3.6637 -2.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4447 -4.2632 -0.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6879 -4.6738 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2060 -5.5043 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9448 -1.3562 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6795 -0.8247 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1124 -1.0296 -1.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -0.0455 -1.4147 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2838 1.2399 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6466 -0.5385 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1156 0.1809 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0413 -0.4682 -3.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2045 1.0430 -2.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2224 1.3083 -3.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6251 2.7541 -3.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9873 3.1753 -1.7719 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5653 1.8572 -1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6861 1.2505 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2247 0.2145 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 1.7991 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2769 1.2344 1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8296 0.6695 2.9147 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2464 1.6539 3.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4835 2.1005 1.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2810 3.4357 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6215 1.3359 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 -2.9939 -1.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1780 -3.2163 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 -4.2288 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9074 -4.9130 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3891 -3.6195 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2314 -3.6549 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7448 -2.5985 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0677 -2.1305 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7562 -0.9482 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6879 -1.6957 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6663 -3.5601 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3292 -2.9020 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8167 -3.7646 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5893 -0.7982 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4163 1.4504 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6737 2.6484 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5316 4.5819 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2791 3.4893 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9198 4.0541 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3563 4.5397 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3655 2.3466 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5018 3.8016 -3.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3590 4.6490 -2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8353 3.1616 -3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6102 1.2881 -3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5444 0.5845 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0006 1.0364 -2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2019 2.2898 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6245 5.1814 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7732 3.4993 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2620 4.8350 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 -2.1092 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3499 -1.0835 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -2.7855 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -2.4112 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 -4.1335 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -4.9130 4.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 -3.4948 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -3.2622 4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -4.7486 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -5.8652 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -5.2790 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 0.1414 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 1.6112 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 3.1715 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 1.7111 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6776 2.3279 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 2.7334 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 3.6400 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 3.9006 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 3.4640 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 4.6733 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 4.0968 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 2.7113 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 2.4328 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 1.5092 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 -0.4160 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -1.8021 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8836 -2.7379 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -1.9618 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 -4.4580 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -3.6083 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2972 -3.6164 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3792 -5.3826 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 -3.8638 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -5.2454 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8166 -5.1167 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8582 -5.8423 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5028 -6.2509 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 -1.4567 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6562 2.0839 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 1.0768 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4006 1.4962 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6489 0.2181 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1150 -1.4825 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7138 -0.7907 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8437 1.1321 -4.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0995 0.6693 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2855 3.3537 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7263 2.8833 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0684 3.7594 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6137 3.7992 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6849 2.1041 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7305 2.6573 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5927 0.3154 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1217 -0.1862 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6648 0.2316 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6473 1.2892 4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7692 2.3384 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4277 3.9825 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2509 3.3736 3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1937 4.0528 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4602 1.1572 3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5561 1.9577 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7800 0.3883 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 -2.5787 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 -2.2889 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -3.3762 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -4.0368 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 -4.9865 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -4.1750 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 -6.0405 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -4.7422 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 -4.6534 0.2870 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
11 12 1 0 0 0 0
11 13 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 15 1 1 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
5 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 6 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
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44 45 1 0 0 0 0
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45 47 1 0 0 0 0
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49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
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65 66 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
48 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
44 40 1 0 0 0 0
69 65 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 6 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 1 0 0 0
6 93 1 0 0 0 0
9 94 1 1 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
14 99 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
20106 1 0 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 1 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
29114 1 6 0 0 0
30115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
34121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 6 0 0 0
47135 1 0 0 0 0
48136 1 1 0 0 0
51137 1 0 0 0 0
52138 1 6 0 0 0
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73163 1 6 0 0 0
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81178 1 0 0 0 0
81179 1 0 0 0 0
82180 1 0 0 0 0
82181 1 0 0 0 0
82182 1 0 0 0 0
M END
3D MOL for NP0022248 (Trichorozin I)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
-11.9289 -3.0031 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1953 -1.8697 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7192 -1.7577 0.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0341 -3.0570 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0634 -0.6239 1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6133 0.6925 1.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3944 1.1184 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6703 0.2711 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9693 2.4709 0.0578 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0174 3.6030 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2023 3.7449 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8927 4.1437 2.3789 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 3.5276 1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7976 2.4927 -1.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1815 2.7106 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7286 2.9050 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0968 2.7235 -2.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6416 3.6602 -3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0741 1.2981 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4547 2.9821 -1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.7813 4.1941 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1887 4.4484 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9078 5.0495 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6579 -0.6505 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 0.1769 2.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.6466 -0.5385 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1156 0.1809 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0413 -0.4682 -3.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2045 1.0430 -2.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2224 1.3083 -3.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.9873 3.1753 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5653 1.8572 -1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6861 1.2505 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2247 0.2145 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 1.7991 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2769 1.2344 1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8296 0.6695 2.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4835 2.1005 1.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2810 3.4357 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6215 1.3359 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5373 -3.8638 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -5.2454 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8166 -5.1167 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8582 -5.8423 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5028 -6.2509 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 -1.4567 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6562 2.0839 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 1.0768 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4006 1.4962 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6489 0.2181 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1150 -1.4825 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.8437 1.1321 -4.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0995 0.6693 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2855 3.3537 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.7305 2.6573 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5927 0.3154 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.4602 1.1572 3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5561 1.9577 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 0
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11 13 2 0
9 14 1 0
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5 24 1 0
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26110 1 0
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41128 1 0
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80176 1 0
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82180 1 0
82181 1 0
82182 1 0
M END
3D SDF for NP0022248 (Trichorozin I)
Mrv1652307042108063D
182183 0 0 0 0 999 V2000
-11.9289 -3.0031 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1953 -1.8697 1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7192 -1.7577 0.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0341 -3.0570 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0634 -0.6239 1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6133 0.6925 1.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3944 1.1184 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6703 0.2711 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9693 2.4709 0.0578 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0174 3.6030 -0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2023 3.7449 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8927 4.1437 2.3789 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 3.5276 1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7976 2.4927 -1.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1815 2.7106 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7286 2.9050 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0968 2.7235 -2.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6416 3.6602 -3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0741 1.2981 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4547 2.9821 -1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.7813 4.1941 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1887 4.4484 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9078 5.0495 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4948 -0.2315 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 0.1013 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7190 1.5760 1.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.7141 1.9390 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 3.3268 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5046 3.8395 -0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3457 2.6022 -0.9224 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2785 1.5088 -1.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9371 0.2571 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -0.0676 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 -0.6112 -1.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -1.8570 -0.8589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5946 -1.9427 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -1.5611 -2.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 -2.4153 -1.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -2.3966 -1.9132 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7652 -3.6637 -2.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4447 -4.2632 -0.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6879 -4.6738 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2060 -5.5043 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6795 -0.8247 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1124 -1.0296 -1.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -0.0455 -1.4147 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2838 1.2399 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6466 -0.5385 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1156 0.1809 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0413 -0.4682 -3.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2045 1.0430 -2.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2224 1.3083 -3.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6251 2.7541 -3.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9873 3.1753 -1.7719 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5653 1.8572 -1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6861 1.2505 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2247 0.2145 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 1.7991 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2769 1.2344 1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8296 0.6695 2.9147 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2464 1.6539 3.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4835 2.1005 1.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2810 3.4357 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6215 1.3359 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 -2.9939 -1.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1780 -3.2163 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 -4.2288 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9074 -4.9130 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3891 -3.6195 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2314 -3.6549 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0677 -2.1305 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7562 -0.9482 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6879 -1.6957 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6663 -3.5601 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5893 -0.7982 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4163 1.4504 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6737 2.6484 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5316 4.5819 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2791 3.4893 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9198 4.0541 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0006 1.0364 -2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2019 2.2898 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6245 5.1814 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7732 3.4993 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2620 4.8350 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 -2.1092 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3499 -1.0835 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -2.7855 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -2.4112 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 -4.1335 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -4.9130 4.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 -3.4948 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -3.2622 4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -4.7486 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -5.8652 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -5.2790 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 0.1414 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 1.6112 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 3.1715 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 1.7111 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4856 3.6400 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 3.9006 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 3.4640 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 4.6733 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 4.0968 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 2.7113 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 2.4328 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 1.5092 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8236 -0.4160 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -1.8021 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8836 -2.7379 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -1.9618 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 -4.4580 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -3.6083 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2972 -3.6164 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3792 -5.3826 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 -3.8638 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -5.2454 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8166 -5.1167 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8582 -5.8423 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5028 -6.2509 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 -1.4567 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6562 2.0839 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 1.0768 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4006 1.4962 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6489 0.2181 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1150 -1.4825 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7138 -0.7907 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8437 1.1321 -4.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0995 0.6693 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2855 3.3537 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7263 2.8833 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0684 3.7594 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6137 3.7992 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6849 2.1041 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7305 2.6573 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5927 0.3154 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1217 -0.1862 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6648 0.2316 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6473 1.2892 4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7692 2.3384 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4277 3.9825 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2509 3.3736 3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1937 4.0528 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4602 1.1572 3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5561 1.9577 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7800 0.3883 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 -2.5787 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 -2.2889 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -3.3762 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -4.0368 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 -4.9865 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -4.1750 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 -6.0405 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -4.7422 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 -4.6534 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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65 66 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
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74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
48 79 1 0 0 0 0
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79 81 1 0 0 0 0
81 82 1 0 0 0 0
44 40 1 0 0 0 0
69 65 1 0 0 0 0
1 83 1 0 0 0 0
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1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 6 0 0 0
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4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 1 0 0 0
6 93 1 0 0 0 0
9 94 1 1 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
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18100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
20106 1 0 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
26110 1 0 0 0 0
27111 1 1 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
29114 1 6 0 0 0
30115 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
34121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
36124 1 0 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 6 0 0 0
47135 1 0 0 0 0
48136 1 1 0 0 0
51137 1 0 0 0 0
52138 1 6 0 0 0
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56145 1 0 0 0 0
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59148 1 0 0 0 0
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81178 1 0 0 0 0
81179 1 0 0 0 0
82180 1 0 0 0 0
82181 1 0 0 0 0
82182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022248
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H100N12O13/c1-18-33(9)43(63-45(73)38(28-42(58)72)62-52(80)55(12,13)65-35(11)71)50(78)59-36(26-30(3)4)46(74)67-57(16,17)54(82)69-25-21-23-41(69)49(77)64-44(34(10)19-2)51(79)60-37(27-31(5)6)47(75)66-56(14,15)53(81)68-24-20-22-40(68)48(76)61-39(29-70)32(7)8/h30-34,36-41,43-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,78)(H,60,79)(H,61,76)(H,62,80)(H,63,73)(H,64,77)(H,65,71)(H,66,75)(H,67,74)/t33-,34-,36-,37+,38+,39+,40+,41-,43-,44-/m0/s1
> <INCHI_KEY>
BMBMPDCQHGVNGA-UHFFFAOYSA-N
> <FORMULA>
C57H100N12O13
> <MOLECULAR_WEIGHT>
1161.498
> <EXACT_MASS>
1160.753281328
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
129.27852378333074
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1R)-1-({1-[(2R)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]butanediamide
> <ALOGPS_LOGP>
2.52
> <JCHEM_LOGP>
0.009388373333332645
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.88909470689701
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508335833076071
> <JCHEM_POLAR_SURFACE_AREA>
365.8399999999999
> <JCHEM_REFRACTIVITY>
303.9594
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1R)-1-({1-[(2R)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022248 (Trichorozin I)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
-11.9289 -3.0031 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1953 -1.8697 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7192 -1.7577 0.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0341 -3.0570 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0634 -0.6239 1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6133 0.6925 1.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3944 1.1184 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6703 0.2711 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9693 2.4709 0.0578 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0174 3.6030 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2023 3.7449 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8927 4.1437 2.3789 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 3.5276 1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7976 2.4927 -1.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1815 2.7106 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7286 2.9050 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0968 2.7235 -2.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6416 3.6602 -3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0741 1.2981 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4547 2.9821 -1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.7813 4.1941 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1887 4.4484 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9078 5.0495 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6579 -0.6505 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 0.1769 2.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 -1.4451 1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 -1.3849 1.7836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4725 -2.6113 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9582 -3.8680 2.1413 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0137 -3.8621 3.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9830 -4.9824 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 -0.2315 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 0.1013 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 0.4711 1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7190 1.5760 1.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8974 2.0944 2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 2.6723 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 1.1228 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 -0.0853 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 1.9390 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 3.3268 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 3.8395 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3457 2.6022 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2785 1.5088 -1.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9371 0.2571 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -0.0676 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 -0.6112 -1.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -1.8570 -0.8589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5946 -1.9427 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -1.5611 -2.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 -2.4153 -1.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -2.3966 -1.9132 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7652 -3.6637 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4447 -4.2632 -0.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6879 -4.6738 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2060 -5.5043 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9448 -1.3562 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6795 -0.8247 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1124 -1.0296 -1.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -0.0455 -1.4147 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2838 1.2399 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6466 -0.5385 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1156 0.1809 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0413 -0.4682 -3.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2045 1.0430 -2.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2224 1.3083 -3.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6251 2.7541 -3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9873 3.1753 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5653 1.8572 -1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6861 1.2505 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2247 0.2145 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 1.7991 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022248 (Trichorozin I)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 -11.929 -3.003 0.669 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.195 -1.870 1.280 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.719 -1.758 0.852 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.034 -3.057 1.282 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.063 -0.624 1.557 0.00 0.00 C+0 HETATM 6 N UNK 0 -9.613 0.693 1.318 0.00 0.00 N+0 HETATM 7 C UNK 0 -10.394 1.118 0.251 0.00 0.00 C+0 HETATM 8 O UNK 0 -10.670 0.271 -0.688 0.00 0.00 O+0 HETATM 9 C UNK 0 -10.969 2.471 0.058 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.017 3.603 -0.052 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.202 3.745 1.202 0.00 0.00 C+0 HETATM 12 N UNK 0 -9.893 4.144 2.379 0.00 0.00 N+0 HETATM 13 O UNK 0 -7.978 3.528 1.245 0.00 0.00 O+0 HETATM 14 N UNK 0 -11.798 2.493 -1.140 0.00 0.00 N+0 HETATM 15 C UNK 0 -13.181 2.711 -1.019 0.00 0.00 C+0 HETATM 16 O UNK 0 -13.729 2.905 0.114 0.00 0.00 O+0 HETATM 17 C UNK 0 -14.097 2.724 -2.202 0.00 0.00 C+0 HETATM 18 C UNK 0 -13.642 3.660 -3.281 0.00 0.00 C+0 HETATM 19 C UNK 0 -14.074 1.298 -2.789 0.00 0.00 C+0 HETATM 20 N UNK 0 -15.455 2.982 -1.791 0.00 0.00 N+0 HETATM 21 C UNK 0 -15.781 4.194 -1.128 0.00 0.00 C+0 HETATM 22 C UNK 0 -17.189 4.448 -0.703 0.00 0.00 C+0 HETATM 23 O UNK 0 -14.908 5.050 -0.894 0.00 0.00 O+0 HETATM 24 C UNK 0 -7.658 -0.651 1.869 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.267 0.177 2.781 0.00 0.00 O+0 HETATM 26 N UNK 0 -6.649 -1.445 1.322 0.00 0.00 N+0 HETATM 27 C UNK 0 -5.271 -1.385 1.784 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.473 -2.611 1.521 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.958 -3.868 2.141 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.014 -3.862 3.641 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.983 -4.982 1.734 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.495 -0.232 1.186 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.706 0.101 -0.004 0.00 0.00 O+0 HETATM 34 N UNK 0 -3.547 0.471 1.943 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.719 1.576 1.534 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.897 2.094 2.703 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.611 2.672 1.014 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.728 1.123 0.521 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.787 -0.085 0.122 0.00 0.00 O+0 HETATM 40 N UNK 0 -0.714 1.939 -0.034 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.508 3.327 0.303 0.00 0.00 C+0 HETATM 42 C UNK 0 0.505 3.840 -0.727 0.00 0.00 C+0 HETATM 43 C UNK 0 1.346 2.602 -0.922 0.00 0.00 C+0 HETATM 44 C UNK 0 0.279 1.509 -1.015 0.00 0.00 C+0 HETATM 45 C UNK 0 0.937 0.257 -0.583 0.00 0.00 C+0 HETATM 46 O UNK 0 0.815 -0.068 0.640 0.00 0.00 O+0 HETATM 47 N UNK 0 1.685 -0.611 -1.384 0.00 0.00 N+0 HETATM 48 C UNK 0 2.316 -1.857 -0.859 0.00 0.00 C+0 HETATM 49 C UNK 0 3.595 -1.943 -1.574 0.00 0.00 C+0 HETATM 50 O UNK 0 3.608 -1.561 -2.772 0.00 0.00 O+0 HETATM 51 N UNK 0 4.858 -2.415 -1.046 0.00 0.00 N+0 HETATM 52 C UNK 0 6.018 -2.397 -1.913 0.00 0.00 C+0 HETATM 53 C UNK 0 6.765 -3.664 -2.079 0.00 0.00 C+0 HETATM 54 C UNK 0 7.445 -4.263 -0.924 0.00 0.00 C+0 HETATM 55 C UNK 0 6.688 -4.674 0.272 0.00 0.00 C+0 HETATM 56 C UNK 0 8.206 -5.504 -1.459 0.00 0.00 C+0 HETATM 57 C UNK 0 6.945 -1.356 -1.279 0.00 0.00 C+0 HETATM 58 O UNK 0 6.680 -0.825 -0.194 0.00 0.00 O+0 HETATM 59 N UNK 0 8.112 -1.030 -1.985 0.00 0.00 N+0 HETATM 60 C UNK 0 9.037 -0.046 -1.415 0.00 0.00 C+0 HETATM 61 C UNK 0 8.284 1.240 -1.149 0.00 0.00 C+0 HETATM 62 C UNK 0 9.647 -0.539 -0.136 0.00 0.00 C+0 HETATM 63 C UNK 0 10.116 0.181 -2.416 0.00 0.00 C+0 HETATM 64 O UNK 0 10.041 -0.468 -3.510 0.00 0.00 O+0 HETATM 65 N UNK 0 11.204 1.043 -2.273 0.00 0.00 N+0 HETATM 66 C UNK 0 12.222 1.308 -3.267 0.00 0.00 C+0 HETATM 67 C UNK 0 12.625 2.754 -3.070 0.00 0.00 C+0 HETATM 68 C UNK 0 11.987 3.175 -1.772 0.00 0.00 C+0 HETATM 69 C UNK 0 11.565 1.857 -1.103 0.00 0.00 C+0 HETATM 70 C UNK 0 12.686 1.250 -0.371 0.00 0.00 C+0 HETATM 71 O UNK 0 13.225 0.215 -0.823 0.00 0.00 O+0 HETATM 72 N UNK 0 13.169 1.799 0.823 0.00 0.00 N+0 HETATM 73 C UNK 0 14.277 1.234 1.577 0.00 0.00 C+0 HETATM 74 C UNK 0 13.830 0.670 2.915 0.00 0.00 C+0 HETATM 75 O UNK 0 13.246 1.654 3.714 0.00 0.00 O+0 HETATM 76 C UNK 0 15.483 2.100 1.652 0.00 0.00 C+0 HETATM 77 C UNK 0 15.281 3.436 2.306 0.00 0.00 C+0 HETATM 78 C UNK 0 16.622 1.336 2.247 0.00 0.00 C+0 HETATM 79 C UNK 0 1.375 -2.994 -1.195 0.00 0.00 C+0 HETATM 80 C UNK 0 1.178 -3.216 -2.666 0.00 0.00 C+0 HETATM 81 C UNK 0 1.573 -4.229 -0.450 0.00 0.00 C+0 HETATM 82 C UNK 0 2.907 -4.913 -0.565 0.00 0.00 C+0 HETATM 83 H UNK 0 -12.389 -3.619 1.494 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.231 -3.655 0.100 0.00 0.00 H+0 HETATM 85 H UNK 0 -12.745 -2.599 0.031 0.00 0.00 H+0 HETATM 86 H UNK 0 -11.068 -2.131 2.402 0.00 0.00 H+0 HETATM 87 H UNK 0 -11.756 -0.948 1.228 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.688 -1.696 -0.227 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.666 -3.560 0.380 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.329 -2.902 2.092 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.817 -3.765 1.702 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.589 -0.798 2.656 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.416 1.450 2.066 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.674 2.648 0.937 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.532 4.582 -0.222 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.279 3.489 -0.867 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.920 4.054 2.468 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.356 4.540 3.176 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.366 2.347 -2.066 0.00 0.00 H+0 HETATM 100 H UNK 0 -14.502 3.802 -3.996 0.00 0.00 H+0 HETATM 101 H UNK 0 -13.359 4.649 -2.898 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.835 3.162 -3.872 0.00 0.00 H+0 HETATM 103 H UNK 0 -14.610 1.288 -3.746 0.00 0.00 H+0 HETATM 104 H UNK 0 -14.544 0.585 -2.115 0.00 0.00 H+0 HETATM 105 H UNK 0 -13.001 1.036 -2.977 0.00 0.00 H+0 HETATM 106 H UNK 0 -16.202 2.290 -1.972 0.00 0.00 H+0 HETATM 107 H UNK 0 -17.625 5.181 -1.405 0.00 0.00 H+0 HETATM 108 H UNK 0 -17.773 3.499 -0.804 0.00 0.00 H+0 HETATM 109 H UNK 0 -17.262 4.835 0.315 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.835 -2.109 0.538 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.350 -1.083 2.862 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.369 -2.785 0.430 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.428 -2.411 1.908 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.945 -4.133 1.687 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.925 -4.913 4.047 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.008 -3.495 3.960 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.191 -3.262 4.114 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.953 -4.749 2.002 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.275 -5.865 2.355 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.143 -5.279 0.681 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.421 0.141 2.951 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.264 1.611 3.664 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.880 3.172 2.805 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.872 1.711 2.598 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.678 2.328 1.139 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.493 2.733 -0.098 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.486 3.640 1.532 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.446 3.901 0.250 0.00 0.00 H+0 HETATM 129 H UNK 0 0.020 3.464 1.282 0.00 0.00 H+0 HETATM 130 H UNK 0 1.099 4.673 -0.316 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.012 4.097 -1.682 0.00 0.00 H+0 HETATM 132 H UNK 0 1.817 2.711 -1.920 0.00 0.00 H+0 HETATM 133 H UNK 0 2.064 2.433 -0.122 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.095 1.509 -2.036 0.00 0.00 H+0 HETATM 135 H UNK 0 1.824 -0.416 -2.378 0.00 0.00 H+0 HETATM 136 H UNK 0 2.365 -1.802 0.229 0.00 0.00 H+0 HETATM 137 H UNK 0 4.884 -2.738 -0.084 0.00 0.00 H+0 HETATM 138 H UNK 0 5.807 -1.962 -2.910 0.00 0.00 H+0 HETATM 139 H UNK 0 6.035 -4.458 -2.469 0.00 0.00 H+0 HETATM 140 H UNK 0 7.507 -3.608 -2.924 0.00 0.00 H+0 HETATM 141 H UNK 0 8.297 -3.616 -0.561 0.00 0.00 H+0 HETATM 142 H UNK 0 7.379 -5.383 0.860 0.00 0.00 H+0 HETATM 143 H UNK 0 6.537 -3.864 1.015 0.00 0.00 H+0 HETATM 144 H UNK 0 5.798 -5.245 0.001 0.00 0.00 H+0 HETATM 145 H UNK 0 8.817 -5.117 -2.313 0.00 0.00 H+0 HETATM 146 H UNK 0 8.858 -5.842 -0.652 0.00 0.00 H+0 HETATM 147 H UNK 0 7.503 -6.251 -1.846 0.00 0.00 H+0 HETATM 148 H UNK 0 8.339 -1.457 -2.883 0.00 0.00 H+0 HETATM 149 H UNK 0 8.656 2.084 -1.770 0.00 0.00 H+0 HETATM 150 H UNK 0 7.224 1.077 -1.406 0.00 0.00 H+0 HETATM 151 H UNK 0 8.401 1.496 -0.089 0.00 0.00 H+0 HETATM 152 H UNK 0 9.649 0.218 0.678 0.00 0.00 H+0 HETATM 153 H UNK 0 9.115 -1.482 0.141 0.00 0.00 H+0 HETATM 154 H UNK 0 10.714 -0.791 -0.341 0.00 0.00 H+0 HETATM 155 H UNK 0 11.844 1.132 -4.299 0.00 0.00 H+0 HETATM 156 H UNK 0 13.100 0.669 -3.077 0.00 0.00 H+0 HETATM 157 H UNK 0 12.286 3.354 -3.934 0.00 0.00 H+0 HETATM 158 H UNK 0 13.726 2.883 -2.946 0.00 0.00 H+0 HETATM 159 H UNK 0 11.068 3.759 -2.033 0.00 0.00 H+0 HETATM 160 H UNK 0 12.614 3.799 -1.138 0.00 0.00 H+0 HETATM 161 H UNK 0 10.685 2.104 -0.482 0.00 0.00 H+0 HETATM 162 H UNK 0 12.730 2.657 1.214 0.00 0.00 H+0 HETATM 163 H UNK 0 14.593 0.315 0.994 0.00 0.00 H+0 HETATM 164 H UNK 0 13.122 -0.186 2.708 0.00 0.00 H+0 HETATM 165 H UNK 0 14.665 0.232 3.478 0.00 0.00 H+0 HETATM 166 H UNK 0 12.647 1.289 4.385 0.00 0.00 H+0 HETATM 167 H UNK 0 15.769 2.338 0.579 0.00 0.00 H+0 HETATM 168 H UNK 0 14.428 3.982 1.858 0.00 0.00 H+0 HETATM 169 H UNK 0 15.251 3.374 3.415 0.00 0.00 H+0 HETATM 170 H UNK 0 16.194 4.053 2.095 0.00 0.00 H+0 HETATM 171 H UNK 0 16.460 1.157 3.305 0.00 0.00 H+0 HETATM 172 H UNK 0 17.556 1.958 2.168 0.00 0.00 H+0 HETATM 173 H UNK 0 16.780 0.388 1.657 0.00 0.00 H+0 HETATM 174 H UNK 0 0.353 -2.579 -0.780 0.00 0.00 H+0 HETATM 175 H UNK 0 0.694 -2.289 -3.062 0.00 0.00 H+0 HETATM 176 H UNK 0 2.142 -3.376 -3.206 0.00 0.00 H+0 HETATM 177 H UNK 0 0.454 -4.037 -2.857 0.00 0.00 H+0 HETATM 178 H UNK 0 0.827 -4.987 -0.872 0.00 0.00 H+0 HETATM 179 H UNK 0 1.245 -4.175 0.629 0.00 0.00 H+0 HETATM 180 H UNK 0 2.793 -6.040 -0.468 0.00 0.00 H+0 HETATM 181 H UNK 0 3.431 -4.742 -1.514 0.00 0.00 H+0 HETATM 182 H UNK 0 3.571 -4.653 0.287 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 5 88 CONECT 4 3 89 90 91 CONECT 5 3 6 24 92 CONECT 6 5 7 93 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 94 CONECT 10 9 11 95 96 CONECT 11 10 12 13 CONECT 12 11 97 98 CONECT 13 11 CONECT 14 9 15 99 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 100 101 102 CONECT 19 17 103 104 105 CONECT 20 17 21 106 CONECT 21 20 22 23 CONECT 22 21 107 108 109 CONECT 23 21 CONECT 24 5 25 26 CONECT 25 24 CONECT 26 24 27 110 CONECT 27 26 28 32 111 CONECT 28 27 29 112 113 CONECT 29 28 30 31 114 CONECT 30 29 115 116 117 CONECT 31 29 118 119 120 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 121 CONECT 35 34 36 37 38 CONECT 36 35 122 123 124 CONECT 37 35 125 126 127 CONECT 38 35 39 40 CONECT 39 38 CONECT 40 38 41 44 CONECT 41 40 42 128 129 CONECT 42 41 43 130 131 CONECT 43 42 44 132 133 CONECT 44 43 45 40 134 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 135 CONECT 48 47 49 79 136 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 137 CONECT 52 51 53 57 138 CONECT 53 52 54 139 140 CONECT 54 53 55 56 141 CONECT 55 54 142 143 144 CONECT 56 54 145 146 147 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 148 CONECT 60 59 61 62 63 CONECT 61 60 149 150 151 CONECT 62 60 152 153 154 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 69 CONECT 66 65 67 155 156 CONECT 67 66 68 157 158 CONECT 68 67 69 159 160 CONECT 69 68 70 65 161 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 162 CONECT 73 72 74 76 163 CONECT 74 73 75 164 165 CONECT 75 74 166 CONECT 76 73 77 78 167 CONECT 77 76 168 169 170 CONECT 78 76 171 172 173 CONECT 79 48 80 81 174 CONECT 80 79 175 176 177 CONECT 81 79 82 178 179 CONECT 82 81 180 181 182 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 12 CONECT 98 12 CONECT 99 14 CONECT 100 18 CONECT 101 18 CONECT 102 18 CONECT 103 19 CONECT 104 19 CONECT 105 19 CONECT 106 20 CONECT 107 22 CONECT 108 22 CONECT 109 22 CONECT 110 26 CONECT 111 27 CONECT 112 28 CONECT 113 28 CONECT 114 29 CONECT 115 30 CONECT 116 30 CONECT 117 30 CONECT 118 31 CONECT 119 31 CONECT 120 31 CONECT 121 34 CONECT 122 36 CONECT 123 36 CONECT 124 36 CONECT 125 37 CONECT 126 37 CONECT 127 37 CONECT 128 41 CONECT 129 41 CONECT 130 42 CONECT 131 42 CONECT 132 43 CONECT 133 43 CONECT 134 44 CONECT 135 47 CONECT 136 48 CONECT 137 51 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 56 CONECT 148 59 CONECT 149 61 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 62 CONECT 154 62 CONECT 155 66 CONECT 156 66 CONECT 157 67 CONECT 158 67 CONECT 159 68 CONECT 160 68 CONECT 161 69 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 74 CONECT 166 75 CONECT 167 76 CONECT 168 77 CONECT 169 77 CONECT 170 77 CONECT 171 78 CONECT 172 78 CONECT 173 78 CONECT 174 79 CONECT 175 80 CONECT 176 80 CONECT 177 80 CONECT 178 81 CONECT 179 81 CONECT 180 82 CONECT 181 82 CONECT 182 82 MASTER 0 0 0 0 0 0 0 0 182 0 366 0 END SMILES for NP0022248 (Trichorozin I)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022248 (Trichorozin I)InChI=1S/C57H100N12O13/c1-18-33(9)43(63-45(73)38(28-42(58)72)62-52(80)55(12,13)65-35(11)71)50(78)59-36(26-30(3)4)46(74)67-57(16,17)54(82)69-25-21-23-41(69)49(77)64-44(34(10)19-2)51(79)60-37(27-31(5)6)47(75)66-56(14,15)53(81)68-24-20-22-40(68)48(76)61-39(29-70)32(7)8/h30-34,36-41,43-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,78)(H,60,79)(H,61,76)(H,62,80)(H,63,73)(H,64,77)(H,65,71)(H,66,75)(H,67,74)/t33-,34-,36-,37+,38+,39+,40+,41-,43-,44-/m0/s1 3D Structure for NP0022248 (Trichorozin I) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H100N12O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1161.4980 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1160.75328 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1R)-1-({1-[(2R)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]butanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1R)-1-({1-[(2R)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylbutyl]succinamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H100N12O13/c1-18-33(9)43(63-45(73)38(28-42(58)72)62-52(80)55(12,13)65-35(11)71)50(78)59-36(26-30(3)4)46(74)67-57(16,17)54(82)69-25-21-23-41(69)49(77)64-44(34(10)19-2)51(79)60-37(27-31(5)6)47(75)66-56(14,15)53(81)68-24-20-22-40(68)48(76)61-39(29-70)32(7)8/h30-34,36-41,43-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,78)(H,60,79)(H,61,76)(H,62,80)(H,63,73)(H,64,77)(H,65,71)(H,66,75)(H,67,74) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BMBMPDCQHGVNGA-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020493 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444441 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588844 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
