Showing NP-Card for Clavariopsin C (NP0019969)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:28:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:32:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019969 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Clavariopsin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Clavariopsin C is found in Clavariopsis aquatica. It was first documented in 2019 (PMID: 31244144). Based on a literature review very few articles have been published on Clavariopsin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019969 (Clavariopsin C)Mrv1652307042107503D 174176 0 0 0 0 999 V2000 -4.3092 6.5141 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 5.0734 1.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2965 5.0919 0.5383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7279 6.0838 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 3.7556 -0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2000 3.1524 -0.7363 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 1.9499 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 1.1440 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8607 1.2289 0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5176 0.6507 1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3552 -0.2867 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 1.5729 2.5644 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9332 2.1674 2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 0.3469 -0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5514 1.1216 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 -1.0364 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9753 -1.4892 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 -2.0970 -1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8470 -2.6543 -2.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5771 -1.5779 -3.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -0.9448 -3.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -1.2791 -3.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -3.2681 -0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -3.7974 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 -3.9044 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 -4.5336 1.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -3.9452 0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2382 -5.3980 -0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5855 -6.2901 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -5.8152 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -3.5782 1.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -3.0327 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -1.9415 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -3.6201 0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1431 -4.8875 1.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4316 -4.9223 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -5.4882 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -2.6400 0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.3008 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -1.9107 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.6204 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.3770 -1.5908 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6785 -3.3754 -2.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1555 -3.4134 -3.7199 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3990 -4.2753 -3.6922 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0437 -4.2544 -2.3018 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9689 -2.8997 -1.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -2.3067 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -2.4393 -2.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -1.4999 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3943 -2.4209 0.7081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8330 -1.7194 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 -3.0611 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -0.4042 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 0.7103 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 0.7827 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 2.0285 -0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4246 2.5077 1.3772 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8547 2.6905 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 1.7186 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9568 1.8758 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5666 3.0768 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9259 3.2525 2.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6478 2.2059 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 4.0858 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4933 3.9055 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 2.0406 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 2.3505 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 1.3652 -2.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 3.6270 -2.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4715 4.8337 -1.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9801 5.1909 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 6.1148 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 3.7715 -2.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 4.4671 -3.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 3.2659 -1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 2.7343 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 3.3021 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8308 2.4514 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 2.8907 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 2.4733 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 6.4632 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 6.9395 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 7.1394 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 4.5067 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 4.7923 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 5.5037 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 6.1400 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 7.0888 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 5.7176 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 4.1365 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 3.8840 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6944 2.0044 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 -0.0252 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -0.1778 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.2958 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 0.1092 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 2.4372 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 0.9688 3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 2.3606 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6889 1.4925 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 3.1512 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4514 0.5462 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 2.0505 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0034 1.3851 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -1.8262 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -3.4111 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7982 -3.1735 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -0.8512 -4.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8848 -3.7359 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3269 -4.8890 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8697 -3.3253 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -3.3288 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -5.5598 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -7.2027 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -5.7748 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 -6.6695 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -6.9342 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 -5.3698 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -5.5788 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 -3.7496 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -3.8313 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -5.6848 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -4.7097 3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -6.0053 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -4.3645 3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -5.9453 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -6.3422 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -4.7280 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -2.8478 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -1.2100 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -2.4530 3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.4756 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -2.9646 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -4.3938 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -3.8737 -4.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 -2.3830 -4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -5.3389 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -3.8855 -4.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 -4.5514 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -5.0338 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -1.3429 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 -3.2261 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -2.3160 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9291 -1.5521 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.7213 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 -3.2417 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 -2.4130 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -4.0596 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 2.8044 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 3.4819 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 1.8211 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 0.7674 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4982 1.0392 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0909 1.7634 4.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6084 2.5933 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9005 1.3829 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 5.0330 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 4.7009 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 1.7422 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 3.4573 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 4.6532 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 5.8800 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 4.2851 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 5.7084 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 5.9568 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 6.6423 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 6.8141 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 5.5263 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 4.0186 -4.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 4.3289 -4.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 4.3596 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 2.9224 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 1.4071 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 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 2 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 31 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 34 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 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 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 2 0 0 0 0 57 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 70 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 5 1 0 0 0 0 47 42 1 0 0 0 0 66 59 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 2 85 1 0 0 0 0 2 86 1 0 0 0 0 3 87 1 1 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 5 91 1 6 0 0 0 6 92 1 0 0 0 0 9 93 1 1 0 0 0 10 94 1 1 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 11 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 13102 1 0 0 0 0 15103 1 0 0 0 0 15104 1 0 0 0 0 15105 1 0 0 0 0 18106 1 1 0 0 0 19107 1 0 0 0 0 19108 1 0 0 0 0 22109 1 0 0 0 0 24110 1 0 0 0 0 24111 1 0 0 0 0 24112 1 0 0 0 0 27113 1 6 0 0 0 28114 1 6 0 0 0 29115 1 0 0 0 0 29116 1 0 0 0 0 29117 1 0 0 0 0 30118 1 0 0 0 0 30119 1 0 0 0 0 30120 1 0 0 0 0 31121 1 0 0 0 0 34122 1 6 0 0 0 35123 1 1 0 0 0 36124 1 0 0 0 0 36125 1 0 0 0 0 36126 1 0 0 0 0 37127 1 0 0 0 0 37128 1 0 0 0 0 37129 1 0 0 0 0 39130 1 0 0 0 0 39131 1 0 0 0 0 39132 1 0 0 0 0 42133 1 6 0 0 0 43134 1 0 0 0 0 43135 1 0 0 0 0 44136 1 0 0 0 0 44137 1 0 0 0 0 45138 1 0 0 0 0 45139 1 0 0 0 0 46140 1 0 0 0 0 46141 1 0 0 0 0 50142 1 1 0 0 0 51143 1 1 0 0 0 52144 1 0 0 0 0 52145 1 0 0 0 0 52146 1 0 0 0 0 53147 1 0 0 0 0 53148 1 0 0 0 0 53149 1 0 0 0 0 57150 1 6 0 0 0 58151 1 0 0 0 0 58152 1 0 0 0 0 60153 1 0 0 0 0 61154 1 0 0 0 0 64155 1 0 0 0 0 64156 1 0 0 0 0 64157 1 0 0 0 0 65158 1 0 0 0 0 66159 1 0 0 0 0 67160 1 0 0 0 0 70161 1 6 0 0 0 71162 1 1 0 0 0 72163 1 0 0 0 0 72164 1 0 0 0 0 72165 1 0 0 0 0 73166 1 0 0 0 0 73167 1 0 0 0 0 73168 1 0 0 0 0 75169 1 0 0 0 0 75170 1 0 0 0 0 75171 1 0 0 0 0 78172 1 0 0 0 0 78173 1 0 0 0 0 79174 1 0 0 0 0 M END 3D MOL for NP0019969 (Clavariopsin C)RDKit 3D 174176 0 0 0 0 0 0 0 0999 V2000 -4.3092 6.5141 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 5.0734 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 5.0919 0.5383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7279 6.0838 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 3.7556 -0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2000 3.1524 -0.7363 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 1.9499 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 1.1440 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8607 1.2289 0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5176 0.6507 1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3552 -0.2867 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 1.5729 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 2.1674 2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 0.3469 -0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5514 1.1216 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 -1.0364 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9753 -1.4892 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 -2.0970 -1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8470 -2.6543 -2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 -1.5779 -3.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -0.9448 -3.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -1.2791 -3.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -3.2681 -0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -3.7974 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 -3.9044 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 -4.5336 1.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -3.9452 0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2382 -5.3980 -0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5855 -6.2901 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -5.8152 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -3.5782 1.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -3.0327 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -1.9415 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -3.6201 0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1431 -4.8875 1.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4316 -4.9223 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -5.4882 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -2.6400 0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.3008 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -1.9107 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.6204 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.3770 -1.5908 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6785 -3.3754 -2.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -3.4134 -3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -4.2753 -3.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -4.2544 -2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -2.8997 -1.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -2.3067 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -2.4393 -2.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -1.4999 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3943 -2.4209 0.7081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8330 -1.7194 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 -3.0611 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 2.8871 3.6270 -2.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4715 4.8337 -1.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9801 5.1909 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 6.1148 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 3.7715 -2.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 4.4671 -3.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 3.2659 -1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 2.7343 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 3.3021 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8308 2.4514 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 2.8907 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 2.4733 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 6.4632 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 6.9395 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 7.1394 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 4.5067 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 4.7923 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 5.5037 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 6.1400 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 7.0888 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 5.7176 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0 0 0 0 0 0 -7.3269 -4.8890 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8697 -3.3253 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -3.3288 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -5.5598 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -7.2027 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -5.7748 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 -6.6695 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -6.9342 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 -5.3698 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -5.5788 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 -3.7496 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -3.8313 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -5.6848 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 -4.7097 3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -6.0053 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -4.3645 3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -5.9453 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -6.3422 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -4.7280 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -2.8478 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -1.2100 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -2.4530 3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.4756 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -2.9646 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -4.3938 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -3.8737 -4.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 -2.3830 -4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -5.3389 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -3.8855 -4.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 -4.5514 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -5.0338 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -1.3429 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 -3.2261 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -2.3160 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9291 -1.5521 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.7213 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 -3.2417 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 -2.4130 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -4.0596 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 2.8044 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 3.4819 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 1.8211 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 0.7674 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4982 1.0392 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0909 1.7634 4.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6084 2.5933 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9005 1.3829 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 5.0330 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 4.7009 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 1.7422 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 3.4573 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 4.6532 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 5.8800 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 4.2851 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 5.7084 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 5.9568 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 6.6423 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 6.8141 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 5.5263 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 4.0186 -4.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 4.3289 -4.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 4.3596 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 2.9224 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 1.4071 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 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 2 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 31 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 34 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 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 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 2 0 0 0 0 57 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 70 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 5 1 0 0 0 0 47 42 1 0 0 0 0 66 59 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 2 85 1 0 0 0 0 2 86 1 0 0 0 0 3 87 1 1 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 5 91 1 6 0 0 0 6 92 1 0 0 0 0 9 93 1 1 0 0 0 10 94 1 1 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 11 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 13102 1 0 0 0 0 15103 1 0 0 0 0 15104 1 0 0 0 0 15105 1 0 0 0 0 18106 1 1 0 0 0 19107 1 0 0 0 0 19108 1 0 0 0 0 22109 1 0 0 0 0 24110 1 0 0 0 0 24111 1 0 0 0 0 24112 1 0 0 0 0 27113 1 6 0 0 0 28114 1 6 0 0 0 29115 1 0 0 0 0 29116 1 0 0 0 0 29117 1 0 0 0 0 30118 1 0 0 0 0 30119 1 0 0 0 0 30120 1 0 0 0 0 31121 1 0 0 0 0 34122 1 6 0 0 0 35123 1 1 0 0 0 36124 1 0 0 0 0 36125 1 0 0 0 0 36126 1 0 0 0 0 37127 1 0 0 0 0 37128 1 0 0 0 0 37129 1 0 0 0 0 39130 1 0 0 0 0 39131 1 0 0 0 0 39132 1 0 0 0 0 42133 1 6 0 0 0 43134 1 0 0 0 0 43135 1 0 0 0 0 44136 1 0 0 0 0 44137 1 0 0 0 0 45138 1 0 0 0 0 45139 1 0 0 0 0 46140 1 0 0 0 0 46141 1 0 0 0 0 50142 1 1 0 0 0 51143 1 1 0 0 0 52144 1 0 0 0 0 52145 1 0 0 0 0 52146 1 0 0 0 0 53147 1 0 0 0 0 53148 1 0 0 0 0 53149 1 0 0 0 0 57150 1 6 0 0 0 58151 1 0 0 0 0 58152 1 0 0 0 0 60153 1 0 0 0 0 61154 1 0 0 0 0 64155 1 0 0 0 0 64156 1 0 0 0 0 64157 1 0 0 0 0 65158 1 0 0 0 0 66159 1 0 0 0 0 67160 1 0 0 0 0 70161 1 6 0 0 0 71162 1 1 0 0 0 72163 1 0 0 0 0 72164 1 0 0 0 0 72165 1 0 0 0 0 73166 1 0 0 0 0 73167 1 0 0 0 0 73168 1 0 0 0 0 75169 1 0 0 0 0 75170 1 0 0 0 0 75171 1 0 0 0 0 78172 1 0 0 0 0 78173 1 0 0 0 0 79174 1 0 0 0 0 M END > <DATABASE_ID> NP0019969 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 > <INCHI_KEY> ONVRPXLSGWVKAY-RKXBODORSA-N > <FORMULA> C58H93N9O14 > <MOLECULAR_WEIGHT> 1140.431 > <EXACT_MASS> 1139.684198711 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 174 > <JCHEM_AVERAGE_POLARIZABILITY> 123.34590069175817 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,21,27-tetrakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid > <ALOGPS_LOGP> 3.67 > <JCHEM_LOGP> 3.47809674366667 > <ALOGPS_LOGS> -4.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.683537004790644 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.2729156661037555 > <JCHEM_PKA_STRONGEST_BASIC> -2.899444179502869 > <JCHEM_POLAR_SURFACE_AREA> 290.78 > <JCHEM_REFRACTIVITY> 298.70040000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.23e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-3,6,21,27-tetraisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-octadecahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019969 (Clavariopsin C)RDKit 3D 174176 0 0 0 0 0 0 0 0999 V2000 -4.3092 6.5141 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 5.0734 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 5.0919 0.5383 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7279 6.0838 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 3.7556 -0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2000 3.1524 -0.7363 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 1.9499 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4746 1.1440 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8607 1.2289 0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5176 0.6507 1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3552 -0.2867 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 1.5729 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 2.1674 2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 0.3469 -0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5514 1.1216 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 -1.0364 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9753 -1.4892 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 -2.0970 -1.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8470 -2.6543 -2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 -1.5779 -3.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -0.9448 -3.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -1.2791 -3.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -3.2681 -0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -3.7974 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 -3.9044 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 -4.5336 1.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -3.9452 0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2382 -5.3980 -0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5855 -6.2901 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -5.8152 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -3.5782 1.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -3.0327 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -1.9415 2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -3.6201 0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1431 -4.8875 1.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4316 -4.9223 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -5.4882 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -2.6400 0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.3008 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -1.9107 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.6204 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.3770 -1.5908 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6785 -3.3754 -2.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -3.4134 -3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -4.2753 -3.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -4.2544 -2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -2.8997 -1.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -2.3067 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -2.4393 -2.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -1.4999 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3943 -2.4209 0.7081 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8330 -1.7194 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 -3.0611 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -0.4042 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 0.7103 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 0.7827 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 2.0285 -0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4246 2.5077 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 2.6905 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 1.7186 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9568 1.8758 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5666 3.0768 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9259 3.2525 2.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6478 2.2059 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 4.0858 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4933 3.9055 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 2.0406 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 2.3505 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 1.3652 -2.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 3.6270 -2.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4715 4.8337 -1.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9801 5.1909 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 6.1148 -2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 3.7715 -2.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 4.4671 -3.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 3.2659 -1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 2.7343 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 3.3021 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 2.4514 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 2.8907 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 2.4733 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 6.4632 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 6.9395 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 7.1394 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 4.5067 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 4.7923 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 5.5037 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 6.1400 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 7.0888 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 5.7176 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 4.1365 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 3.8840 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6944 2.0044 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 -0.0252 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -0.1778 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 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0 0 0 0 0 9.3040 5.0330 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 4.7009 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 1.7422 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 3.4573 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 4.6532 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 5.8800 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 4.2851 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 5.7084 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 5.9568 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 6.6423 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 6.8141 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 5.5263 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 4.0186 -4.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 4.3289 -4.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 4.3596 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 2.9224 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 1.4071 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 18 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 27 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 34 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 50 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 62 65 1 0 65 66 2 0 57 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 70 74 1 0 74 75 1 0 74 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 5 1 0 47 42 1 0 66 59 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 1 4 88 1 0 4 89 1 0 4 90 1 0 5 91 1 6 6 92 1 0 9 93 1 1 10 94 1 1 11 95 1 0 11 96 1 0 11 97 1 0 12 98 1 0 12 99 1 0 13100 1 0 13101 1 0 13102 1 0 15103 1 0 15104 1 0 15105 1 0 18106 1 1 19107 1 0 19108 1 0 22109 1 0 24110 1 0 24111 1 0 24112 1 0 27113 1 6 28114 1 6 29115 1 0 29116 1 0 29117 1 0 30118 1 0 30119 1 0 30120 1 0 31121 1 0 34122 1 6 35123 1 1 36124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 37129 1 0 39130 1 0 39131 1 0 39132 1 0 42133 1 6 43134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 50142 1 1 51143 1 1 52144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 53149 1 0 57150 1 6 58151 1 0 58152 1 0 60153 1 0 61154 1 0 64155 1 0 64156 1 0 64157 1 0 65158 1 0 66159 1 0 67160 1 0 70161 1 6 71162 1 1 72163 1 0 72164 1 0 72165 1 0 73166 1 0 73167 1 0 73168 1 0 75169 1 0 75170 1 0 75171 1 0 78172 1 0 78173 1 0 79174 1 0 M END PDB for NP0019969 (Clavariopsin C)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 -4.309 6.514 2.208 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.268 5.073 1.660 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.297 5.092 0.538 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.728 6.084 -0.561 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.049 3.756 -0.140 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.200 3.152 -0.736 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.855 1.950 -0.711 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.475 1.144 -1.724 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.861 1.229 0.065 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.518 0.651 1.384 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.355 -0.287 1.445 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.523 1.573 2.564 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.933 2.167 2.736 0.00 0.00 C+0 HETATM 14 N UNK 0 -6.678 0.347 -0.761 0.00 0.00 N+0 HETATM 15 C UNK 0 -7.551 1.122 -1.708 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.774 -1.036 -0.792 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.975 -1.489 -0.591 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.785 -2.097 -1.010 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.847 -2.654 -2.454 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.577 -1.578 -3.416 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.506 -0.945 -3.934 0.00 0.00 O+0 HETATM 22 O UNK 0 -4.239 -1.279 -3.737 0.00 0.00 O+0 HETATM 23 N UNK 0 -5.984 -3.268 -0.145 0.00 0.00 N+0 HETATM 24 C UNK 0 -7.331 -3.797 -0.065 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.984 -3.904 0.589 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.308 -4.534 1.656 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.528 -3.945 0.275 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.238 -5.398 -0.117 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.586 -6.290 1.056 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.154 -5.815 -1.251 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.778 -3.578 1.459 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.503 -3.033 1.545 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.364 -1.942 2.209 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.258 -3.620 0.917 0.00 0.00 C+0 HETATM 35 C UNK 0 0.143 -4.888 1.545 0.00 0.00 C+0 HETATM 36 C UNK 0 0.432 -4.922 2.997 0.00 0.00 C+0 HETATM 37 C UNK 0 1.384 -5.488 0.858 0.00 0.00 C+0 HETATM 38 N UNK 0 0.784 -2.640 0.873 0.00 0.00 N+0 HETATM 39 C UNK 0 1.475 -2.301 2.117 0.00 0.00 C+0 HETATM 40 C UNK 0 1.202 -1.911 -0.286 0.00 0.00 C+0 HETATM 41 O UNK 0 1.176 -0.620 -0.104 0.00 0.00 O+0 HETATM 42 C UNK 0 1.634 -2.377 -1.591 0.00 0.00 C+0 HETATM 43 C UNK 0 0.679 -3.375 -2.253 0.00 0.00 C+0 HETATM 44 C UNK 0 1.155 -3.413 -3.720 0.00 0.00 C+0 HETATM 45 C UNK 0 2.399 -4.275 -3.692 0.00 0.00 C+0 HETATM 46 C UNK 0 3.044 -4.254 -2.302 0.00 0.00 C+0 HETATM 47 N UNK 0 2.969 -2.900 -1.717 0.00 0.00 N+0 HETATM 48 C UNK 0 4.189 -2.307 -1.406 0.00 0.00 C+0 HETATM 49 O UNK 0 5.168 -2.439 -2.245 0.00 0.00 O+0 HETATM 50 C UNK 0 4.568 -1.500 -0.194 0.00 0.00 C+0 HETATM 51 C UNK 0 5.394 -2.421 0.708 0.00 0.00 C+0 HETATM 52 C UNK 0 5.833 -1.719 1.970 0.00 0.00 C+0 HETATM 53 C UNK 0 6.531 -3.061 -0.009 0.00 0.00 C+0 HETATM 54 O UNK 0 5.235 -0.404 -0.650 0.00 0.00 O+0 HETATM 55 C UNK 0 5.832 0.710 -0.325 0.00 0.00 C+0 HETATM 56 O UNK 0 7.115 0.783 -0.225 0.00 0.00 O+0 HETATM 57 C UNK 0 5.197 2.029 -0.027 0.00 0.00 C+0 HETATM 58 C UNK 0 5.425 2.508 1.377 0.00 0.00 C+0 HETATM 59 C UNK 0 6.855 2.691 1.715 0.00 0.00 C+0 HETATM 60 C UNK 0 7.639 1.719 2.292 0.00 0.00 C+0 HETATM 61 C UNK 0 8.957 1.876 2.605 0.00 0.00 C+0 HETATM 62 C UNK 0 9.567 3.077 2.336 0.00 0.00 C+0 HETATM 63 O UNK 0 10.926 3.252 2.654 0.00 0.00 O+0 HETATM 64 C UNK 0 11.648 2.206 3.241 0.00 0.00 C+0 HETATM 65 C UNK 0 8.827 4.086 1.758 0.00 0.00 C+0 HETATM 66 C UNK 0 7.493 3.906 1.449 0.00 0.00 C+0 HETATM 67 N UNK 0 3.777 2.041 -0.291 0.00 0.00 N+0 HETATM 68 C UNK 0 3.078 2.350 -1.436 0.00 0.00 C+0 HETATM 69 O UNK 0 2.454 1.365 -2.018 0.00 0.00 O+0 HETATM 70 C UNK 0 2.887 3.627 -2.162 0.00 0.00 C+0 HETATM 71 C UNK 0 3.471 4.834 -1.551 0.00 0.00 C+0 HETATM 72 C UNK 0 2.980 5.191 -0.166 0.00 0.00 C+0 HETATM 73 C UNK 0 3.263 6.115 -2.378 0.00 0.00 C+0 HETATM 74 N UNK 0 1.513 3.772 -2.602 0.00 0.00 N+0 HETATM 75 C UNK 0 1.273 4.467 -3.881 0.00 0.00 C+0 HETATM 76 C UNK 0 0.393 3.266 -1.920 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.548 2.734 -2.616 0.00 0.00 O+0 HETATM 78 C UNK 0 0.222 3.302 -0.475 0.00 0.00 C+0 HETATM 79 N UNK 0 -0.831 2.451 0.044 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.085 2.891 0.546 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.379 2.473 1.720 0.00 0.00 O+0 HETATM 82 H UNK 0 -4.571 6.463 3.285 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.264 6.939 2.158 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.981 7.139 1.622 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.786 4.507 2.496 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.290 4.792 1.435 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.340 5.504 0.922 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.824 6.140 -0.583 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.335 7.089 -0.378 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.379 5.718 -1.565 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.386 4.136 -1.047 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.652 3.884 -1.458 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.694 2.004 0.397 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.480 -0.025 1.669 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.774 -0.178 0.504 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.681 -1.296 1.684 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.656 0.109 2.245 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.864 2.437 2.483 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.298 0.969 3.471 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.115 2.361 3.818 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.689 1.492 2.298 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.004 3.151 2.229 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.451 0.546 -1.972 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.898 2.050 -1.207 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.003 1.385 -2.605 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.737 -1.826 -0.887 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.047 -3.411 -2.585 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.798 -3.174 -2.644 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.081 -0.851 -4.628 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.885 -3.736 -1.023 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.327 -4.889 0.180 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.870 -3.325 0.780 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.341 -3.329 -0.602 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.219 -5.560 -0.466 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.925 -7.203 1.058 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.370 -5.775 2.021 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.608 -6.670 1.034 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.275 -6.934 -1.218 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.149 -5.370 -1.103 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.686 -5.579 -2.207 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.278 -3.750 2.390 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.644 -3.831 -0.138 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.648 -5.685 1.335 0.00 0.00 H+0 HETATM 124 H UNK 0 1.470 -4.710 3.304 0.00 0.00 H+0 HETATM 125 H UNK 0 0.292 -6.005 3.363 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.264 -4.364 3.651 0.00 0.00 H+0 HETATM 127 H UNK 0 1.079 -5.945 -0.104 0.00 0.00 H+0 HETATM 128 H UNK 0 1.768 -6.342 1.487 0.00 0.00 H+0 HETATM 129 H UNK 0 2.140 -4.728 0.672 0.00 0.00 H+0 HETATM 130 H UNK 0 2.429 -2.848 2.245 0.00 0.00 H+0 HETATM 131 H UNK 0 1.818 -1.210 2.066 0.00 0.00 H+0 HETATM 132 H UNK 0 0.877 -2.453 3.017 0.00 0.00 H+0 HETATM 133 H UNK 0 1.521 -1.476 -2.307 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.337 -2.965 -2.314 0.00 0.00 H+0 HETATM 135 H UNK 0 0.789 -4.394 -1.905 0.00 0.00 H+0 HETATM 136 H UNK 0 0.387 -3.874 -4.357 0.00 0.00 H+0 HETATM 137 H UNK 0 1.359 -2.383 -4.078 0.00 0.00 H+0 HETATM 138 H UNK 0 2.164 -5.339 -3.898 0.00 0.00 H+0 HETATM 139 H UNK 0 3.154 -3.886 -4.430 0.00 0.00 H+0 HETATM 140 H UNK 0 4.112 -4.551 -2.517 0.00 0.00 H+0 HETATM 141 H UNK 0 2.673 -5.034 -1.638 0.00 0.00 H+0 HETATM 142 H UNK 0 3.642 -1.343 0.383 0.00 0.00 H+0 HETATM 143 H UNK 0 4.692 -3.226 1.029 0.00 0.00 H+0 HETATM 144 H UNK 0 5.603 -2.316 2.881 0.00 0.00 H+0 HETATM 145 H UNK 0 6.929 -1.552 1.967 0.00 0.00 H+0 HETATM 146 H UNK 0 5.343 -0.721 2.032 0.00 0.00 H+0 HETATM 147 H UNK 0 7.345 -3.242 0.750 0.00 0.00 H+0 HETATM 148 H UNK 0 6.995 -2.413 -0.780 0.00 0.00 H+0 HETATM 149 H UNK 0 6.242 -4.060 -0.381 0.00 0.00 H+0 HETATM 150 H UNK 0 5.719 2.804 -0.674 0.00 0.00 H+0 HETATM 151 H UNK 0 4.929 3.482 1.551 0.00 0.00 H+0 HETATM 152 H UNK 0 5.004 1.821 2.141 0.00 0.00 H+0 HETATM 153 H UNK 0 7.179 0.767 2.515 0.00 0.00 H+0 HETATM 154 H UNK 0 9.498 1.039 3.064 0.00 0.00 H+0 HETATM 155 H UNK 0 11.091 1.763 4.116 0.00 0.00 H+0 HETATM 156 H UNK 0 12.608 2.593 3.646 0.00 0.00 H+0 HETATM 157 H UNK 0 11.900 1.383 2.546 0.00 0.00 H+0 HETATM 158 H UNK 0 9.304 5.033 1.546 0.00 0.00 H+0 HETATM 159 H UNK 0 6.918 4.701 0.996 0.00 0.00 H+0 HETATM 160 H UNK 0 3.188 1.742 0.561 0.00 0.00 H+0 HETATM 161 H UNK 0 3.537 3.457 -3.117 0.00 0.00 H+0 HETATM 162 H UNK 0 4.598 4.653 -1.515 0.00 0.00 H+0 HETATM 163 H UNK 0 3.707 5.880 0.345 0.00 0.00 H+0 HETATM 164 H UNK 0 2.978 4.285 0.464 0.00 0.00 H+0 HETATM 165 H UNK 0 2.016 5.708 -0.191 0.00 0.00 H+0 HETATM 166 H UNK 0 3.346 5.957 -3.448 0.00 0.00 H+0 HETATM 167 H UNK 0 2.347 6.642 -2.134 0.00 0.00 H+0 HETATM 168 H UNK 0 4.095 6.814 -2.043 0.00 0.00 H+0 HETATM 169 H UNK 0 1.012 5.526 -3.729 0.00 0.00 H+0 HETATM 170 H UNK 0 0.347 4.019 -4.349 0.00 0.00 H+0 HETATM 171 H UNK 0 2.080 4.329 -4.596 0.00 0.00 H+0 HETATM 172 H UNK 0 0.108 4.360 -0.139 0.00 0.00 H+0 HETATM 173 H UNK 0 1.153 2.922 0.047 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.608 1.407 0.042 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 80 91 CONECT 6 5 7 92 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 93 CONECT 10 9 11 12 94 CONECT 11 10 95 96 97 CONECT 12 10 13 98 99 CONECT 13 12 100 101 102 CONECT 14 9 15 16 CONECT 15 14 103 104 105 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 23 106 CONECT 19 18 20 107 108 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 109 CONECT 23 18 24 25 CONECT 24 23 110 111 112 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 31 113 CONECT 28 27 29 30 114 CONECT 29 28 115 116 117 CONECT 30 28 118 119 120 CONECT 31 27 32 121 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 122 CONECT 35 34 36 37 123 CONECT 36 35 124 125 126 CONECT 37 35 127 128 129 CONECT 38 34 39 40 CONECT 39 38 130 131 132 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 47 133 CONECT 43 42 44 134 135 CONECT 44 43 45 136 137 CONECT 45 44 46 138 139 CONECT 46 45 47 140 141 CONECT 47 46 48 42 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 142 CONECT 51 50 52 53 143 CONECT 52 51 144 145 146 CONECT 53 51 147 148 149 CONECT 54 50 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 67 150 CONECT 58 57 59 151 152 CONECT 59 58 60 66 CONECT 60 59 61 153 CONECT 61 60 62 154 CONECT 62 61 63 65 CONECT 63 62 64 CONECT 64 63 155 156 157 CONECT 65 62 66 158 CONECT 66 65 59 159 CONECT 67 57 68 160 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 161 CONECT 71 70 72 73 162 CONECT 72 71 163 164 165 CONECT 73 71 166 167 168 CONECT 74 70 75 76 CONECT 75 74 169 170 171 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 172 173 CONECT 79 78 80 174 CONECT 80 79 81 5 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 6 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 13 CONECT 103 15 CONECT 104 15 CONECT 105 15 CONECT 106 18 CONECT 107 19 CONECT 108 19 CONECT 109 22 CONECT 110 24 CONECT 111 24 CONECT 112 24 CONECT 113 27 CONECT 114 28 CONECT 115 29 CONECT 116 29 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 30 CONECT 121 31 CONECT 122 34 CONECT 123 35 CONECT 124 36 CONECT 125 36 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 37 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 42 CONECT 134 43 CONECT 135 43 CONECT 136 44 CONECT 137 44 CONECT 138 45 CONECT 139 45 CONECT 140 46 CONECT 141 46 CONECT 142 50 CONECT 143 51 CONECT 144 52 CONECT 145 52 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 53 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 60 CONECT 154 61 CONECT 155 64 CONECT 156 64 CONECT 157 64 CONECT 158 65 CONECT 159 66 CONECT 160 67 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 72 CONECT 165 72 CONECT 166 73 CONECT 167 73 CONECT 168 73 CONECT 169 75 CONECT 170 75 CONECT 171 75 CONECT 172 78 CONECT 173 78 CONECT 174 79 MASTER 0 0 0 0 0 0 0 0 174 0 352 0 END SMILES for NP0019969 (Clavariopsin C)[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019969 (Clavariopsin C)InChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 3D Structure for NP0019969 (Clavariopsin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C58H93N9O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1140.4310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1139.68420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,21,27-tetrakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-bis[(2S)-butan-2-yl]-3,6,21,27-tetraisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,20-tetramethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-octadecahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H](OC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ONVRPXLSGWVKAY-RKXBODORSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA025208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145720977 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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