Showing NP-Card for Trichorovin-Vb (NP0022360)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:33:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022360 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorovin-Vb | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorovin-Vb is found in Trichoderma viride. Based on a literature review very few articles have been published on Trichorovin-Vb. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022360 (Trichorovin-Vb)
Mrv1652307042108073D
182183 0 0 0 0 999 V2000
-18.5667 -2.4615 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3049 -1.6569 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3048 -2.0400 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.2278 -0.4848 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.0412 0.3381 -0.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7012 0.8282 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3491 1.5791 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9025 -0.4400 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0192 -1.6762 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6713 0.1699 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5026 -0.5348 1.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4502 -0.2392 2.5693 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6669 -0.7491 3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7327 0.0971 3.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7674 -1.9799 3.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2784 0.0093 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3982 1.0062 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9794 -0.5085 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8282 0.0780 0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0538 -0.9266 -0.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7948 -1.5880 -1.8368 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3132 -0.6501 -2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 -2.5868 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9059 0.5392 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1606 0.3801 2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 1.1753 0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 1.6779 1.7114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7807 3.1354 2.0063 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6269 4.0782 0.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6772 3.9035 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 5.5194 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 1.1717 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2975 0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 1.6147 2.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 1.0694 1.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7342 1.3379 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 1.9593 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -0.3105 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -0.6820 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 -1.3313 2.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -2.6517 2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0347 -2.8291 3.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0763 -2.0163 2.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3770 -1.7370 1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1816 -1.0336 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.1242 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -1.7612 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 -1.1635 -0.9630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.2629 -2.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1346 -2.6054 -2.8407 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1501 -3.3775 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -3.4872 -3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -1.4867 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -2.4444 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -0.7677 -1.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -1.0900 -1.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4805 -1.1399 -3.1784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9968 -2.0910 -4.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0304 -3.5473 -3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -1.7061 -4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 -0.0896 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0427 0.8080 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0448 -0.2045 -0.9546 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9627 0.6842 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7869 2.0979 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5514 0.5856 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3109 0.1250 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3572 -1.1567 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 0.7089 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9706 2.0388 -1.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9634 1.8411 -2.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4540 0.4456 -1.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7769 -0.0918 -0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6743 0.0387 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7722 -0.6139 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4818 0.8093 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4891 0.8514 2.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9275 0.6217 3.9597 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9669 0.6755 4.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2972 2.1428 2.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9951 2.2510 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3604 3.3016 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4709 -3.2749 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3957 -1.7899 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6808 -2.9238 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0866 -0.1919 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8482 1.5600 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4163 -0.0083 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6201 1.3088 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0718 1.5234 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9217 2.4911 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4694 1.7260 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5361 1.2041 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6060 -1.6323 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5516 -0.6606 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3947 0.8487 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7068 -0.1533 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6871 0.9624 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8617 -1.3166 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0826 0.9869 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6895 -1.7011 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 -0.4448 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6768 -2.1653 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7952 -1.3181 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1645 -0.0163 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5271 -0.0894 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.4441 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1721 -3.6025 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -2.3439 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4843 1.2987 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 1.1760 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 3.3688 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 3.3249 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 3.9726 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 3.4843 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5689 3.3490 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0992 4.9257 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6166 5.8359 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 6.1329 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 5.5653 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 2.3245 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 1.8144 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 2.0146 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 0.3833 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 1.5916 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 2.0407 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 2.9774 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 -2.5211 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -3.4177 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -3.8959 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -2.4312 4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -1.0760 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -2.6416 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -2.8219 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 -2.7286 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -0.0408 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -0.6172 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -0.7631 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -2.4646 -3.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -4.1331 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -2.7302 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 -4.0048 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -4.3829 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -3.0259 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.8649 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 0.0586 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 -2.0602 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6029 -1.2999 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -0.1143 -3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8222 -2.0324 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9955 -3.9948 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -4.0542 -4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -3.7244 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 -0.9585 -4.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.2033 -5.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -2.6214 -5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5085 -1.0069 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4129 2.7456 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8787 2.3172 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7304 2.3901 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2142 -0.4348 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8290 1.3813 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4558 0.7869 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1532 2.6399 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5012 2.5773 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4478 1.9991 -3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7876 2.5806 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5494 0.4165 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1797 -0.1537 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5457 -1.1644 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6184 1.3380 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2306 0.0105 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1815 1.3636 4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4675 -0.4101 4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7924 0.3038 4.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0553 2.1770 3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2541 2.1591 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7063 1.3794 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5419 3.2047 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9796 4.2261 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8298 3.4065 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6338 3.1634 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 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
5 8 1 1 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 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
11 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
19 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
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
64 67 1 1 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
44 40 1 0 0 0 0
73 69 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
4 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 1 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 1 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 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
49137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 6 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
55146 1 0 0 0 0
56147 1 1 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
63157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
73170 1 6 0 0 0
76171 1 0 0 0 0
77172 1 6 0 0 0
78173 1 0 0 0 0
78174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 1 0 0 0
81177 1 0 0 0 0
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 NP0022360 (Trichorovin-Vb)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
-18.5667 -2.4615 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3049 -1.6569 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3048 -2.0400 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.2278 -0.4848 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.0412 0.3381 -0.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7012 0.8282 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3491 1.5791 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9025 -0.4400 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0192 -1.6762 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6713 0.1699 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5026 -0.5348 1.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4502 -0.2392 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6669 -0.7491 3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7327 0.0971 3.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7674 -1.9799 3.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2784 0.0093 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3982 1.0062 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9794 -0.5085 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8282 0.0780 0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0538 -0.9266 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7948 -1.5880 -1.8368 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3132 -0.6501 -2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 -2.5868 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9059 0.5392 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1606 0.3801 2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 1.1753 0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 1.6779 1.7114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7807 3.1354 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 4.0782 0.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6772 3.9035 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 5.5194 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 1.1717 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2975 0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 1.6147 2.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 1.0694 1.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7342 1.3379 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 1.9593 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -0.3105 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -0.6820 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 -1.3313 2.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -2.6517 2.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -2.8291 3.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -2.0163 2.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -1.7370 1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1816 -1.0336 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.1242 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -1.7612 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 -1.1635 -0.9630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.2629 -2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -2.6054 -2.8407 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1501 -3.3775 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -3.4872 -3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -1.4867 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -2.4444 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -0.7677 -1.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -1.0900 -1.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4805 -1.1399 -3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9968 -2.0910 -4.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0304 -3.5473 -3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -1.7061 -4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 -0.0896 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0427 0.8080 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0448 -0.2045 -0.9546 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9627 0.6842 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7869 2.0979 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5514 0.5856 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3109 0.1250 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3572 -1.1567 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 0.7089 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9706 2.0388 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9634 1.8411 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4540 0.4456 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7769 -0.0918 -0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6743 0.0387 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7722 -0.6139 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4818 0.8093 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4891 0.8514 2.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9275 0.6217 3.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9669 0.6755 4.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2972 2.1428 2.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9951 2.2510 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3604 3.3016 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4709 -3.2749 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3957 -1.7899 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6808 -2.9238 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0866 -0.1919 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8482 1.5600 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4163 -0.0083 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6201 1.3088 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0718 1.5234 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9217 2.4911 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4694 1.7260 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5361 1.2041 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6060 -1.6323 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5516 -0.6606 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3947 0.8487 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7068 -0.1533 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6871 0.9624 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8617 -1.3166 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0826 0.9869 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6895 -1.7011 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 -0.4448 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6768 -2.1653 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7952 -1.3181 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1645 -0.0163 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5271 -0.0894 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.4441 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1721 -3.6025 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -2.3439 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4843 1.2987 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 1.1760 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 3.3688 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 3.3249 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 3.9726 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 3.4843 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5689 3.3490 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0992 4.9257 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6166 5.8359 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 6.1329 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 5.5653 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 2.3245 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 1.8144 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 2.0146 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 0.3833 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 1.5916 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 2.0407 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 2.9774 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 -2.5211 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -3.4177 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -3.8959 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -2.4312 4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -1.0760 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -2.6416 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -2.8219 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 -2.7286 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -0.0408 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -0.6172 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -0.7631 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -2.4646 -3.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -4.1331 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -2.7302 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 -4.0048 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -4.3829 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -3.0259 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.8649 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 0.0586 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 -2.0602 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6029 -1.2999 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -0.1143 -3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8222 -2.0324 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9955 -3.9948 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -4.0542 -4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -3.7244 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 -0.9585 -4.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.2033 -5.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -2.6214 -5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5085 -1.0069 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4129 2.7456 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8787 2.3172 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7304 2.3901 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2142 -0.4348 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8290 1.3813 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4558 0.7869 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1532 2.6399 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5012 2.5773 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4478 1.9991 -3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7876 2.5806 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5494 0.4165 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1797 -0.1537 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5457 -1.1644 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6184 1.3380 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2306 0.0105 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1815 1.3636 4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4675 -0.4101 4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7924 0.3038 4.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0553 2.1770 3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2541 2.1591 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7063 1.3794 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5419 3.2047 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9796 4.2261 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8298 3.4065 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6338 3.1634 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 1
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
11 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
19 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
35 38 1 6
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
48 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
64 67 1 1
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
80 81 1 0
80 82 1 0
44 40 1 0
73 69 1 0
1 83 1 0
1 84 1 0
1 85 1 0
4 86 1 0
6 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
7 92 1 0
10 93 1 0
11 94 1 1
12 95 1 0
12 96 1 0
14 97 1 0
14 98 1 0
18 99 1 0
19100 1 6
20101 1 0
20102 1 0
21103 1 1
22104 1 0
22105 1 0
22106 1 0
23107 1 0
23108 1 0
23109 1 0
26110 1 0
27111 1 1
28112 1 0
28113 1 0
29114 1 6
30115 1 0
30116 1 0
30117 1 0
31118 1 0
31119 1 0
31120 1 0
34121 1 0
36122 1 0
36123 1 0
36124 1 0
37125 1 0
37126 1 0
37127 1 0
41128 1 0
41129 1 0
42130 1 0
42131 1 0
43132 1 0
43133 1 0
44134 1 6
47135 1 0
48136 1 1
49137 1 0
49138 1 0
50139 1 6
51140 1 0
51141 1 0
51142 1 0
52143 1 0
52144 1 0
52145 1 0
55146 1 0
56147 1 1
57148 1 0
57149 1 0
58150 1 6
59151 1 0
59152 1 0
59153 1 0
60154 1 0
60155 1 0
60156 1 0
63157 1 0
65158 1 0
65159 1 0
65160 1 0
66161 1 0
66162 1 0
66163 1 0
70164 1 0
70165 1 0
71166 1 0
71167 1 0
72168 1 0
72169 1 0
73170 1 6
76171 1 0
77172 1 6
78173 1 0
78174 1 0
79175 1 0
80176 1 1
81177 1 0
81178 1 0
81179 1 0
82180 1 0
82181 1 0
82182 1 0
M END
3D SDF for NP0022360 (Trichorovin-Vb)
Mrv1652307042108073D
182183 0 0 0 0 999 V2000
-18.5667 -2.4615 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3049 -1.6569 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3048 -2.0400 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.2278 -0.4848 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.0412 0.3381 -0.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7012 0.8282 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3491 1.5791 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9025 -0.4400 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0192 -1.6762 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6713 0.1699 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5026 -0.5348 1.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4502 -0.2392 2.5693 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6669 -0.7491 3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7327 0.0971 3.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7674 -1.9799 3.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2784 0.0093 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3982 1.0062 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9794 -0.5085 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8282 0.0780 0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0538 -0.9266 -0.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7948 -1.5880 -1.8368 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3132 -0.6501 -2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 -2.5868 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9059 0.5392 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1606 0.3801 2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 1.1753 0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 1.6779 1.7114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7807 3.1354 2.0063 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6269 4.0782 0.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6772 3.9035 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 5.5194 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 1.1717 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2975 0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 1.6147 2.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 1.0694 1.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7342 1.3379 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 1.9593 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -0.3105 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -0.6820 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 -1.3313 2.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -2.6517 2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0347 -2.8291 3.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0763 -2.0163 2.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3770 -1.7370 1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1816 -1.0336 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.1242 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -1.7612 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 -1.1635 -0.9630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.2629 -2.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1346 -2.6054 -2.8407 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1501 -3.3775 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -3.4872 -3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -1.4867 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -2.4444 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -0.7677 -1.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -1.0900 -1.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4805 -1.1399 -3.1784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9968 -2.0910 -4.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0304 -3.5473 -3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -1.7061 -4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 -0.0896 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0427 0.8080 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0448 -0.2045 -0.9546 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9627 0.6842 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7869 2.0979 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5514 0.5856 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3109 0.1250 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3572 -1.1567 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 0.7089 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9706 2.0388 -1.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9634 1.8411 -2.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4540 0.4456 -1.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7769 -0.0918 -0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6743 0.0387 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7722 -0.6139 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4818 0.8093 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4891 0.8514 2.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9275 0.6217 3.9597 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9669 0.6755 4.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2972 2.1428 2.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9951 2.2510 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3604 3.3016 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4709 -3.2749 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3957 -1.7899 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6808 -2.9238 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0866 -0.1919 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8482 1.5600 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4163 -0.0083 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6201 1.3088 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0718 1.5234 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9217 2.4911 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4694 1.7260 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5361 1.2041 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6060 -1.6323 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5516 -0.6606 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3947 0.8487 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7068 -0.1533 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6871 0.9624 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8617 -1.3166 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0826 0.9869 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6895 -1.7011 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 -0.4448 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6768 -2.1653 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7952 -1.3181 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1645 -0.0163 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5271 -0.0894 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.4441 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1721 -3.6025 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -2.3439 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4843 1.2987 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 1.1760 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 3.3688 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 3.3249 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 3.9726 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 3.4843 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5689 3.3490 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0992 4.9257 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6166 5.8359 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 6.1329 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 5.5653 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 2.3245 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 1.8144 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 2.0146 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 0.3833 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 1.5916 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 2.0407 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 2.9774 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 -2.5211 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -3.4177 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -3.8959 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -2.4312 4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -1.0760 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -2.6416 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -2.8219 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 -2.7286 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -0.0408 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -0.6172 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -0.7631 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -2.4646 -3.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -4.1331 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -2.7302 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 -4.0048 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -4.3829 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -3.0259 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.8649 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 0.0586 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 -2.0602 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6029 -1.2999 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -0.1143 -3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8222 -2.0324 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9955 -3.9948 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -4.0542 -4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -3.7244 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 -0.9585 -4.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.2033 -5.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -2.6214 -5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5085 -1.0069 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4129 2.7456 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8787 2.3172 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7304 2.3901 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2142 -0.4348 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8290 1.3813 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4558 0.7869 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1532 2.6399 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5012 2.5773 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4478 1.9991 -3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7876 2.5806 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5494 0.4165 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1797 -0.1537 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5457 -1.1644 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6184 1.3380 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2306 0.0105 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1815 1.3636 4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4675 -0.4101 4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7924 0.3038 4.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0553 2.1770 3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2541 2.1591 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7063 1.3794 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5419 3.2047 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9796 4.2261 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8298 3.4065 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6338 3.1634 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 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
5 8 1 1 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 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
11 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
19 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
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
48 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
64 67 1 1 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
44 40 1 0 0 0 0
73 69 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
4 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 1 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
18 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 1 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
23109 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
49137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 6 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
55146 1 0 0 0 0
56147 1 1 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
58150 1 6 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
63157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
73170 1 6 0 0 0
76171 1 0 0 0 0
77172 1 6 0 0 0
78173 1 0 0 0 0
78174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 1 0 0 0
81177 1 0 0 0 0
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>
NP0022360
> <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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([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/c1-30(2)24-36(59-47(75)40(28-44(58)72)64-52(80)55(12,13)65-35(11)71)45(73)60-38(26-32(5)6)48(76)66-56(14,15)53(81)68-22-18-20-42(68)50(78)62-37(25-31(3)4)46(74)61-39(27-33(7)8)49(77)67-57(16,17)54(82)69-23-19-21-43(69)51(79)63-41(29-70)34(9)10/h30-34,36-43,70H,18-29H2,1-17H3,(H2,58,72)(H,59,75)(H,60,73)(H,61,74)(H,62,78)(H,63,79)(H,64,80)(H,65,71)(H,66,76)(H,67,77)/t36-,37-,38-,39+,40-,41-,42-,43+/m1/s1
> <INCHI_KEY>
FQNMAOLKCZCGJN-UHFFFAOYSA-N
> <FORMULA>
C57H100N12O13
> <MOLECULAR_WEIGHT>
1161.498
> <EXACT_MASS>
1160.753281328
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
129.38942563710137
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]butanediamide
> <ALOGPS_LOGP>
2.23
> <JCHEM_LOGP>
-0.14651908666666735
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.877695205983844
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.490996497795024
> <JCHEM_POLAR_SURFACE_AREA>
365.8399999999999
> <JCHEM_REFRACTIVITY>
304.11340000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022360 (Trichorovin-Vb)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
-18.5667 -2.4615 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3049 -1.6569 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3048 -2.0400 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.2278 -0.4848 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.0412 0.3381 -0.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7012 0.8282 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3491 1.5791 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9025 -0.4400 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0192 -1.6762 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6713 0.1699 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5026 -0.5348 1.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4502 -0.2392 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6669 -0.7491 3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7327 0.0971 3.5728 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.7674 -1.9799 3.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2784 0.0093 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3982 1.0062 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9794 -0.5085 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8282 0.0780 0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0538 -0.9266 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7948 -1.5880 -1.8368 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3132 -0.6501 -2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8770 -2.5868 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9059 0.5392 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1606 0.3801 2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 1.1753 0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 1.6779 1.7114 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7807 3.1354 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 4.0782 0.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6772 3.9035 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 5.5194 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 1.1717 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2975 0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 1.6147 2.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 1.0694 1.6558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7342 1.3379 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 1.9593 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -0.3105 2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -0.6820 2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 -1.3313 2.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -2.6517 2.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -2.8291 3.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -2.0163 2.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -1.7370 1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1816 -1.0336 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.1242 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -1.7612 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0988 -1.1635 -0.9630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.2629 -2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -2.6054 -2.8407 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1501 -3.3775 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -3.4872 -3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 -1.4867 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -2.4444 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -0.7677 -1.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 -1.0900 -1.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4805 -1.1399 -3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9968 -2.0910 -4.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0304 -3.5473 -3.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -1.7061 -4.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 -0.0896 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0427 0.8080 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0448 -0.2045 -0.9546 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9627 0.6842 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7869 2.0979 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5514 0.5856 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3109 0.1250 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3572 -1.1567 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5357 0.7089 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9706 2.0388 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9634 1.8411 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4540 0.4456 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7769 -0.0918 -0.7283 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6743 0.0387 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7722 -0.6139 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4818 0.8093 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4891 0.8514 2.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9275 0.6217 3.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9669 0.6755 4.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2972 2.1428 2.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9951 2.2510 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3604 3.3016 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4709 -3.2749 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3957 -1.7899 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6808 -2.9238 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0866 -0.1919 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8482 1.5600 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4163 -0.0083 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6201 1.3088 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0718 1.5234 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9217 2.4911 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4694 1.7260 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5361 1.2041 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6060 -1.6323 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5516 -0.6606 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3947 0.8487 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7068 -0.1533 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6871 0.9624 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8617 -1.3166 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0826 0.9869 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6895 -1.7011 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 -0.4448 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6768 -2.1653 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7952 -1.3181 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1645 -0.0163 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5271 -0.0894 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9414 -2.4441 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1721 -3.6025 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8195 -2.3439 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4843 1.2987 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 1.1760 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 3.3688 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 3.3249 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 3.9726 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 3.4843 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5689 3.3490 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0992 4.9257 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6166 5.8359 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 6.1329 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 5.5653 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 2.3245 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 1.8144 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 2.0146 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 0.3833 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 1.5916 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 2.0407 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 2.9774 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 -2.5211 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -3.4177 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -3.8959 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -2.4312 4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -1.0760 3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -2.6416 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -2.8219 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 -2.7286 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -0.0408 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -0.6172 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -0.7631 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6363 -2.4646 -3.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -4.1331 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -2.7302 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 -4.0048 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -4.3829 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -3.0259 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.8649 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 0.0586 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9828 -2.0602 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6029 -1.2999 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -0.1143 -3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8222 -2.0324 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9955 -3.9948 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -4.0542 -4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -3.7244 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 -0.9585 -4.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.2033 -5.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 -2.6214 -5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5085 -1.0069 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4129 2.7456 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8787 2.3172 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7304 2.3901 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2142 -0.4348 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8290 1.3813 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4558 0.7869 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1532 2.6399 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5012 2.5773 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4478 1.9991 -3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7876 2.5806 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5494 0.4165 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1797 -0.1537 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5457 -1.1644 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6184 1.3380 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2306 0.0105 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1815 1.3636 4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4675 -0.4101 4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7924 0.3038 4.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0553 2.1770 3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2541 2.1591 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7063 1.3794 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5419 3.2047 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9796 4.2261 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8298 3.4065 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6338 3.1634 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 1
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
11 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
19 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
35 38 1 6
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
48 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
56 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
64 67 1 1
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
80 81 1 0
80 82 1 0
44 40 1 0
73 69 1 0
1 83 1 0
1 84 1 0
1 85 1 0
4 86 1 0
6 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
7 92 1 0
10 93 1 0
11 94 1 1
12 95 1 0
12 96 1 0
14 97 1 0
14 98 1 0
18 99 1 0
19100 1 6
20101 1 0
20102 1 0
21103 1 1
22104 1 0
22105 1 0
22106 1 0
23107 1 0
23108 1 0
23109 1 0
26110 1 0
27111 1 1
28112 1 0
28113 1 0
29114 1 6
30115 1 0
30116 1 0
30117 1 0
31118 1 0
31119 1 0
31120 1 0
34121 1 0
36122 1 0
36123 1 0
36124 1 0
37125 1 0
37126 1 0
37127 1 0
41128 1 0
41129 1 0
42130 1 0
42131 1 0
43132 1 0
43133 1 0
44134 1 6
47135 1 0
48136 1 1
49137 1 0
49138 1 0
50139 1 6
51140 1 0
51141 1 0
51142 1 0
52143 1 0
52144 1 0
52145 1 0
55146 1 0
56147 1 1
57148 1 0
57149 1 0
58150 1 6
59151 1 0
59152 1 0
59153 1 0
60154 1 0
60155 1 0
60156 1 0
63157 1 0
65158 1 0
65159 1 0
65160 1 0
66161 1 0
66162 1 0
66163 1 0
70164 1 0
70165 1 0
71166 1 0
71167 1 0
72168 1 0
72169 1 0
73170 1 6
76171 1 0
77172 1 6
78173 1 0
78174 1 0
79175 1 0
80176 1 1
81177 1 0
81178 1 0
81179 1 0
82180 1 0
82181 1 0
82182 1 0
M END
PDB for NP0022360 (Trichorovin-Vb)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 -18.567 -2.462 -1.187 0.00 0.00 C+0 HETATM 2 C UNK 0 -17.305 -1.657 -1.139 0.00 0.00 C+0 HETATM 3 O UNK 0 -16.305 -2.040 -1.790 0.00 0.00 O+0 HETATM 4 N UNK 0 -17.228 -0.485 -0.375 0.00 0.00 N+0 HETATM 5 C UNK 0 -16.041 0.338 -0.282 0.00 0.00 C+0 HETATM 6 C UNK 0 -15.701 0.828 -1.698 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.349 1.579 0.507 0.00 0.00 C+0 HETATM 8 C UNK 0 -14.902 -0.440 0.257 0.00 0.00 C+0 HETATM 9 O UNK 0 -15.019 -1.676 0.472 0.00 0.00 O+0 HETATM 10 N UNK 0 -13.671 0.170 0.540 0.00 0.00 N+0 HETATM 11 C UNK 0 -12.503 -0.535 1.058 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.450 -0.239 2.569 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.667 -0.749 3.226 0.00 0.00 C+0 HETATM 14 N UNK 0 -14.733 0.097 3.573 0.00 0.00 N+0 HETATM 15 O UNK 0 -13.767 -1.980 3.488 0.00 0.00 O+0 HETATM 16 C UNK 0 -11.278 0.009 0.459 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.398 1.006 -0.327 0.00 0.00 O+0 HETATM 18 N UNK 0 -9.979 -0.508 0.699 0.00 0.00 N+0 HETATM 19 C UNK 0 -8.828 0.078 0.070 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.054 -0.927 -0.726 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.795 -1.588 -1.837 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.313 -0.650 -2.892 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.877 -2.587 -2.559 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.906 0.539 1.166 0.00 0.00 C+0 HETATM 25 O UNK 0 -8.161 0.380 2.380 0.00 0.00 O+0 HETATM 26 N UNK 0 -6.705 1.175 0.790 0.00 0.00 N+0 HETATM 27 C UNK 0 -5.701 1.678 1.711 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.781 3.135 2.006 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.627 4.078 0.876 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.677 3.904 -0.167 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.632 5.519 1.407 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.375 1.172 1.373 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.280 0.298 0.443 0.00 0.00 O+0 HETATM 34 N UNK 0 -3.210 1.615 2.031 0.00 0.00 N+0 HETATM 35 C UNK 0 -1.856 1.069 1.656 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.734 1.338 0.193 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.837 1.959 2.388 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.825 -0.311 2.105 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.950 -0.682 2.709 0.00 0.00 O+0 HETATM 40 N UNK 0 -0.889 -1.331 2.054 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.276 -2.652 2.775 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.035 -2.829 3.623 0.00 0.00 C+0 HETATM 43 C UNK 0 1.076 -2.016 2.937 0.00 0.00 C+0 HETATM 44 C UNK 0 0.377 -1.737 1.588 0.00 0.00 C+0 HETATM 45 C UNK 0 1.182 -1.034 0.643 0.00 0.00 C+0 HETATM 46 O UNK 0 1.066 0.124 0.279 0.00 0.00 O+0 HETATM 47 N UNK 0 2.273 -1.761 0.010 0.00 0.00 N+0 HETATM 48 C UNK 0 3.099 -1.163 -0.963 0.00 0.00 C+0 HETATM 49 C UNK 0 2.460 -1.263 -2.354 0.00 0.00 C+0 HETATM 50 C UNK 0 2.135 -2.605 -2.841 0.00 0.00 C+0 HETATM 51 C UNK 0 1.150 -3.377 -2.005 0.00 0.00 C+0 HETATM 52 C UNK 0 3.326 -3.487 -3.102 0.00 0.00 C+0 HETATM 53 C UNK 0 4.529 -1.487 -0.997 0.00 0.00 C+0 HETATM 54 O UNK 0 5.032 -2.444 -0.309 0.00 0.00 O+0 HETATM 55 N UNK 0 5.465 -0.768 -1.787 0.00 0.00 N+0 HETATM 56 C UNK 0 6.851 -1.090 -1.837 0.00 0.00 C+0 HETATM 57 C UNK 0 7.481 -1.140 -3.178 0.00 0.00 C+0 HETATM 58 C UNK 0 6.997 -2.091 -4.198 0.00 0.00 C+0 HETATM 59 C UNK 0 7.030 -3.547 -3.799 0.00 0.00 C+0 HETATM 60 C UNK 0 5.737 -1.706 -4.900 0.00 0.00 C+0 HETATM 61 C UNK 0 7.654 -0.090 -1.011 0.00 0.00 C+0 HETATM 62 O UNK 0 7.043 0.808 -0.418 0.00 0.00 O+0 HETATM 63 N UNK 0 9.045 -0.205 -0.955 0.00 0.00 N+0 HETATM 64 C UNK 0 9.963 0.684 -0.248 0.00 0.00 C+0 HETATM 65 C UNK 0 9.787 2.098 -0.660 0.00 0.00 C+0 HETATM 66 C UNK 0 9.551 0.586 1.226 0.00 0.00 C+0 HETATM 67 C UNK 0 11.311 0.125 -0.338 0.00 0.00 C+0 HETATM 68 O UNK 0 11.357 -1.157 -0.080 0.00 0.00 O+0 HETATM 69 N UNK 0 12.536 0.709 -0.655 0.00 0.00 N+0 HETATM 70 C UNK 0 12.971 2.039 -1.022 0.00 0.00 C+0 HETATM 71 C UNK 0 13.963 1.841 -2.165 0.00 0.00 C+0 HETATM 72 C UNK 0 14.454 0.446 -1.983 0.00 0.00 C+0 HETATM 73 C UNK 0 13.777 -0.092 -0.728 0.00 0.00 C+0 HETATM 74 C UNK 0 14.674 0.039 0.396 0.00 0.00 C+0 HETATM 75 O UNK 0 15.772 -0.614 0.335 0.00 0.00 O+0 HETATM 76 N UNK 0 14.482 0.809 1.564 0.00 0.00 N+0 HETATM 77 C UNK 0 15.489 0.851 2.604 0.00 0.00 C+0 HETATM 78 C UNK 0 14.928 0.622 3.960 0.00 0.00 C+0 HETATM 79 O UNK 0 15.967 0.676 4.925 0.00 0.00 O+0 HETATM 80 C UNK 0 16.297 2.143 2.527 0.00 0.00 C+0 HETATM 81 C UNK 0 16.995 2.251 1.186 0.00 0.00 C+0 HETATM 82 C UNK 0 15.360 3.302 2.668 0.00 0.00 C+0 HETATM 83 H UNK 0 -18.471 -3.275 -0.440 0.00 0.00 H+0 HETATM 84 H UNK 0 -19.396 -1.790 -0.888 0.00 0.00 H+0 HETATM 85 H UNK 0 -18.681 -2.924 -2.172 0.00 0.00 H+0 HETATM 86 H UNK 0 -18.087 -0.192 0.164 0.00 0.00 H+0 HETATM 87 H UNK 0 -14.848 1.560 -1.617 0.00 0.00 H+0 HETATM 88 H UNK 0 -15.416 -0.008 -2.368 0.00 0.00 H+0 HETATM 89 H UNK 0 -16.620 1.309 -2.074 0.00 0.00 H+0 HETATM 90 H UNK 0 -16.072 1.523 1.573 0.00 0.00 H+0 HETATM 91 H UNK 0 -15.922 2.491 0.042 0.00 0.00 H+0 HETATM 92 H UNK 0 -17.469 1.726 0.482 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.536 1.204 0.384 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.606 -1.632 0.920 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.552 -0.661 3.037 0.00 0.00 H+0 HETATM 96 H UNK 0 -12.395 0.849 2.695 0.00 0.00 H+0 HETATM 97 H UNK 0 -15.707 -0.153 3.224 0.00 0.00 H+0 HETATM 98 H UNK 0 -14.687 0.962 4.144 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.862 -1.317 1.330 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.083 0.987 -0.519 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.689 -1.701 -0.017 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.151 -0.445 -1.156 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.677 -2.165 -1.467 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.795 -1.318 -3.670 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.165 -0.016 -2.542 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.527 -0.089 -3.421 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.941 -2.444 -3.654 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.172 -3.603 -2.262 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.819 -2.344 -2.282 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.484 1.299 -0.224 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.987 1.176 2.700 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.998 3.369 2.755 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.759 3.325 2.523 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.637 3.973 0.375 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.255 3.484 -1.091 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.569 3.349 0.179 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.099 4.926 -0.441 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.617 5.836 1.765 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.226 6.133 0.584 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.876 5.565 2.241 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.297 2.325 2.786 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.648 1.814 -0.203 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.890 2.015 -0.080 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.646 0.383 -0.403 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.635 1.592 3.416 0.00 0.00 H+0 HETATM 126 H UNK 0 0.045 2.041 1.747 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.304 2.977 2.401 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.197 -2.521 3.308 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.259 -3.418 1.982 0.00 0.00 H+0 HETATM 130 H UNK 0 0.276 -3.896 3.646 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.271 -2.431 4.630 0.00 0.00 H+0 HETATM 132 H UNK 0 1.245 -1.076 3.456 0.00 0.00 H+0 HETATM 133 H UNK 0 1.972 -2.642 2.791 0.00 0.00 H+0 HETATM 134 H UNK 0 0.189 -2.822 1.191 0.00 0.00 H+0 HETATM 135 H UNK 0 2.415 -2.729 0.322 0.00 0.00 H+0 HETATM 136 H UNK 0 3.029 -0.041 -0.778 0.00 0.00 H+0 HETATM 137 H UNK 0 1.549 -0.617 -2.329 0.00 0.00 H+0 HETATM 138 H UNK 0 3.171 -0.763 -3.035 0.00 0.00 H+0 HETATM 139 H UNK 0 1.636 -2.465 -3.852 0.00 0.00 H+0 HETATM 140 H UNK 0 1.589 -4.133 -1.340 0.00 0.00 H+0 HETATM 141 H UNK 0 0.380 -2.730 -1.547 0.00 0.00 H+0 HETATM 142 H UNK 0 0.554 -4.005 -2.744 0.00 0.00 H+0 HETATM 143 H UNK 0 3.263 -4.383 -2.404 0.00 0.00 H+0 HETATM 144 H UNK 0 4.300 -3.026 -2.868 0.00 0.00 H+0 HETATM 145 H UNK 0 3.316 -3.865 -4.153 0.00 0.00 H+0 HETATM 146 H UNK 0 5.086 0.059 -2.338 0.00 0.00 H+0 HETATM 147 H UNK 0 6.983 -2.060 -1.301 0.00 0.00 H+0 HETATM 148 H UNK 0 8.603 -1.300 -3.071 0.00 0.00 H+0 HETATM 149 H UNK 0 7.457 -0.114 -3.673 0.00 0.00 H+0 HETATM 150 H UNK 0 7.822 -2.032 -5.045 0.00 0.00 H+0 HETATM 151 H UNK 0 7.995 -3.995 -4.016 0.00 0.00 H+0 HETATM 152 H UNK 0 6.293 -4.054 -4.494 0.00 0.00 H+0 HETATM 153 H UNK 0 6.642 -3.724 -2.778 0.00 0.00 H+0 HETATM 154 H UNK 0 5.128 -0.959 -4.377 0.00 0.00 H+0 HETATM 155 H UNK 0 5.976 -1.203 -5.893 0.00 0.00 H+0 HETATM 156 H UNK 0 5.146 -2.621 -5.140 0.00 0.00 H+0 HETATM 157 H UNK 0 9.508 -1.007 -1.443 0.00 0.00 H+0 HETATM 158 H UNK 0 10.413 2.746 -0.002 0.00 0.00 H+0 HETATM 159 H UNK 0 9.879 2.317 -1.724 0.00 0.00 H+0 HETATM 160 H UNK 0 8.730 2.390 -0.324 0.00 0.00 H+0 HETATM 161 H UNK 0 9.214 -0.435 1.500 0.00 0.00 H+0 HETATM 162 H UNK 0 8.829 1.381 1.422 0.00 0.00 H+0 HETATM 163 H UNK 0 10.456 0.787 1.864 0.00 0.00 H+0 HETATM 164 H UNK 0 12.153 2.640 -1.476 0.00 0.00 H+0 HETATM 165 H UNK 0 13.501 2.577 -0.241 0.00 0.00 H+0 HETATM 166 H UNK 0 13.448 1.999 -3.135 0.00 0.00 H+0 HETATM 167 H UNK 0 14.788 2.581 -2.072 0.00 0.00 H+0 HETATM 168 H UNK 0 15.549 0.417 -1.879 0.00 0.00 H+0 HETATM 169 H UNK 0 14.180 -0.154 -2.891 0.00 0.00 H+0 HETATM 170 H UNK 0 13.546 -1.164 -0.951 0.00 0.00 H+0 HETATM 171 H UNK 0 13.618 1.338 1.697 0.00 0.00 H+0 HETATM 172 H UNK 0 16.231 0.011 2.391 0.00 0.00 H+0 HETATM 173 H UNK 0 14.181 1.364 4.237 0.00 0.00 H+0 HETATM 174 H UNK 0 14.467 -0.410 4.032 0.00 0.00 H+0 HETATM 175 H UNK 0 16.792 0.304 4.493 0.00 0.00 H+0 HETATM 176 H UNK 0 17.055 2.177 3.337 0.00 0.00 H+0 HETATM 177 H UNK 0 16.254 2.159 0.377 0.00 0.00 H+0 HETATM 178 H UNK 0 17.706 1.379 1.129 0.00 0.00 H+0 HETATM 179 H UNK 0 17.542 3.205 1.127 0.00 0.00 H+0 HETATM 180 H UNK 0 15.980 4.226 2.818 0.00 0.00 H+0 HETATM 181 H UNK 0 14.830 3.406 1.678 0.00 0.00 H+0 HETATM 182 H UNK 0 14.634 3.163 3.477 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 86 CONECT 5 4 6 7 8 CONECT 6 5 87 88 89 CONECT 7 5 90 91 92 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 93 CONECT 11 10 12 16 94 CONECT 12 11 13 95 96 CONECT 13 12 14 15 CONECT 14 13 97 98 CONECT 15 13 CONECT 16 11 17 18 CONECT 17 16 CONECT 18 16 19 99 CONECT 19 18 20 24 100 CONECT 20 19 21 101 102 CONECT 21 20 22 23 103 CONECT 22 21 104 105 106 CONECT 23 21 107 108 109 CONECT 24 19 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 53 136 CONECT 49 48 50 137 138 CONECT 50 49 51 52 139 CONECT 51 50 140 141 142 CONECT 52 50 143 144 145 CONECT 53 48 54 55 CONECT 54 53 CONECT 55 53 56 146 CONECT 56 55 57 61 147 CONECT 57 56 58 148 149 CONECT 58 57 59 60 150 CONECT 59 58 151 152 153 CONECT 60 58 154 155 156 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 157 CONECT 64 63 65 66 67 CONECT 65 64 158 159 160 CONECT 66 64 161 162 163 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 73 CONECT 70 69 71 164 165 CONECT 71 70 72 166 167 CONECT 72 71 73 168 169 CONECT 73 72 74 69 170 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 171 CONECT 77 76 78 80 172 CONECT 78 77 79 173 174 CONECT 79 78 175 CONECT 80 77 81 82 176 CONECT 81 80 177 178 179 CONECT 82 80 180 181 182 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 4 CONECT 87 6 CONECT 88 6 CONECT 89 6 CONECT 90 7 CONECT 91 7 CONECT 92 7 CONECT 93 10 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 14 CONECT 98 14 CONECT 99 18 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 23 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 49 CONECT 138 49 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 52 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 59 CONECT 154 60 CONECT 155 60 CONECT 156 60 CONECT 157 63 CONECT 158 65 CONECT 159 65 CONECT 160 65 CONECT 161 66 CONECT 162 66 CONECT 163 66 CONECT 164 70 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 72 CONECT 169 72 CONECT 170 73 CONECT 171 76 CONECT 172 77 CONECT 173 78 CONECT 174 78 CONECT 175 79 CONECT 176 80 CONECT 177 81 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 NP0022360 (Trichorovin-Vb)[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([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 NP0022360 (Trichorovin-Vb)InChI=1S/C57H100N12O13/c1-30(2)24-36(59-47(75)40(28-44(58)72)64-52(80)55(12,13)65-35(11)71)45(73)60-38(26-32(5)6)48(76)66-56(14,15)53(81)68-22-18-20-42(68)50(78)62-37(25-31(3)4)46(74)61-39(27-33(7)8)49(77)67-57(16,17)54(82)69-23-19-21-43(69)51(79)63-41(29-70)34(9)10/h30-34,36-43,70H,18-29H2,1-17H3,(H2,58,72)(H,59,75)(H,60,73)(H,61,74)(H,62,78)(H,63,79)(H,64,80)(H,65,71)(H,66,76)(H,67,77)/t36-,37-,38-,39+,40-,41-,42-,43+/m1/s1 3D Structure for NP0022360 (Trichorovin-Vb) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H100N12O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1161.4980 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1160.75328 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]butanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]succinamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(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(CC(C)C)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/c1-30(2)24-36(59-47(75)40(28-44(58)72)64-52(80)55(12,13)65-35(11)71)45(73)60-38(26-32(5)6)48(76)66-56(14,15)53(81)68-22-18-20-42(68)50(78)62-37(25-31(3)4)46(74)61-39(27-33(7)8)49(77)67-57(16,17)54(82)69-23-19-21-43(69)51(79)63-41(29-70)34(9)10/h30-34,36-43,70H,18-29H2,1-17H3,(H2,58,72)(H,59,75)(H,60,73)(H,61,74)(H,62,78)(H,63,79)(H,64,80)(H,65,71)(H,66,76)(H,67,77) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FQNMAOLKCZCGJN-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001709 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443899 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583578 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
