Showing NP-Card for Locillomycin A (NP0014397)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:34:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:17:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014397 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Locillomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Locillomycin A is found in Bacillus. It was first documented in 2015 (PMID: 26162886). Based on a literature review very few articles have been published on Locillomycin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014397 (Locillomycin A)Mrv1652307042107013D 160161 0 0 0 0 999 V2000 16.7635 -0.2556 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2726 -0.4920 -1.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4848 0.1815 -0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0192 -0.1110 -0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1444 0.5221 0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7011 0.1548 0.4167 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7414 0.7346 1.4072 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3102 0.4037 1.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8911 0.9207 -0.2234 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4276 0.6052 -0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1565 -0.8624 -0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7068 -1.1952 -0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7687 -0.6148 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 0.0169 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -0.7559 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -0.2473 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5643 -1.2118 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.5665 2.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -2.5736 1.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -3.6118 0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0236 -3.5584 -0.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6440 -2.4389 -1.3174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3762 -2.6468 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -1.6598 -3.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -3.6549 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -3.8754 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -2.8422 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -5.0872 1.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -6.2782 0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3370 -7.4722 1.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0799 -8.7498 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -9.0175 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -9.6700 1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 -6.3367 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -6.7311 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -5.9962 -0.9938 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -4.8305 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6812 -5.1872 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 -6.4427 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 -4.2636 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9966 -3.0162 0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5136 -3.2048 0.9273 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0113 -4.3065 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1766 -4.9870 -0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2071 -4.6489 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5763 -1.8843 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -2.2109 2.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 -0.5375 1.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4606 0.1353 0.4867 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6436 0.4966 1.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7098 1.1784 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8333 2.4208 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6741 0.4012 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 1.4033 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7665 1.9706 -0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7140 2.0342 0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 1.5864 -0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0083 2.1351 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 1.2242 -2.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 3.4580 -1.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 4.4099 -1.4006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2119 5.8141 -1.8348 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4713 6.2828 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 6.9461 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 7.4367 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 7.2300 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 7.7230 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 6.5829 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 6.1033 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 4.4905 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 4.4727 0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 4.5886 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 4.2219 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8872 5.4657 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2219 5.1115 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 6.6399 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 3.2957 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 3.7512 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.1218 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 0.8941 0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8904 0.8543 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1523 -0.8845 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9225 0.8015 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2827 -0.5288 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9583 -0.0604 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0699 -1.5650 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7713 -0.2168 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6506 1.2791 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7499 0.3042 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8139 -1.1976 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4139 0.0615 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2838 1.6102 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6373 -0.9472 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5239 0.5776 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9205 1.8229 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0124 0.2922 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -0.7006 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 0.8541 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5395 0.6316 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 2.0438 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 0.9787 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 1.2310 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 -1.3817 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -1.3128 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 -0.8188 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.3023 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -1.2952 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 0.3141 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -3.0314 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -4.6101 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -4.5595 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -3.5125 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -2.4468 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -1.4449 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -0.8147 -3.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -1.7560 -4.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -5.1608 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -6.4209 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 -7.3448 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -7.4350 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -10.2120 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -6.6365 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -4.0198 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2443 -4.3804 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -4.4769 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -2.8165 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0480 -2.2988 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7903 -3.3779 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1098 -6.0081 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6244 -4.4147 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -0.0026 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8358 -0.5370 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9706 -0.3629 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2103 1.2508 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9890 -0.4245 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7807 2.9788 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 1.8026 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 0.4553 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 3.8223 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 4.2575 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 6.5816 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 5.8229 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 7.1281 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 7.9505 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2661 8.6537 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 6.4363 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 5.6295 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 4.9713 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 3.7617 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.7914 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 5.9108 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 4.1900 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 4.8716 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 6.8341 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 6.4799 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 7.5668 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.7136 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 1.4346 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -0.1559 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 1.3888 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 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 43 45 2 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 46 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 51 52 2 0 0 0 0 51 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 61 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 73 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 16 1 0 0 0 0 69 63 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 0 0 0 0 3 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 5 91 1 0 0 0 0 5 92 1 0 0 0 0 6 93 1 0 0 0 0 6 94 1 0 0 0 0 7 95 1 0 0 0 0 7 96 1 0 0 0 0 8 97 1 0 0 0 0 8 98 1 0 0 0 0 9 99 1 0 0 0 0 9100 1 0 0 0 0 10101 1 0 0 0 0 10102 1 0 0 0 0 11103 1 0 0 0 0 11104 1 0 0 0 0 12105 1 0 0 0 0 12106 1 0 0 0 0 15107 1 0 0 0 0 16108 1 1 0 0 0 19109 1 0 0 0 0 20110 1 1 0 0 0 21111 1 0 0 0 0 21112 1 0 0 0 0 22113 1 0 0 0 0 22114 1 0 0 0 0 24115 1 0 0 0 0 24116 1 0 0 0 0 28117 1 0 0 0 0 29118 1 6 0 0 0 30119 1 0 0 0 0 30120 1 0 0 0 0 33121 1 0 0 0 0 36122 1 0 0 0 0 37123 1 0 0 0 0 37124 1 0 0 0 0 40125 1 0 0 0 0 41126 1 6 0 0 0 42127 1 0 0 0 0 42128 1 0 0 0 0 44129 1 0 0 0 0 44130 1 0 0 0 0 48131 1 0 0 0 0 49132 1 6 0 0 0 50133 1 0 0 0 0 50134 1 0 0 0 0 53135 1 0 0 0 0 56136 1 0 0 0 0 57137 1 0 0 0 0 57138 1 0 0 0 0 60139 1 0 0 0 0 61140 1 6 0 0 0 62141 1 0 0 0 0 62142 1 0 0 0 0 64143 1 0 0 0 0 65144 1 0 0 0 0 67145 1 0 0 0 0 68146 1 0 0 0 0 69147 1 0 0 0 0 72148 1 0 0 0 0 73149 1 6 0 0 0 74150 1 1 0 0 0 75151 1 0 0 0 0 75152 1 0 0 0 0 75153 1 0 0 0 0 76154 1 0 0 0 0 76155 1 0 0 0 0 76156 1 0 0 0 0 80157 1 6 0 0 0 81158 1 0 0 0 0 81159 1 0 0 0 0 81160 1 0 0 0 0 M END 3D MOL for NP0014397 (Locillomycin A)RDKit 3D 160161 0 0 0 0 0 0 0 0999 V2000 16.7635 -0.2556 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2726 -0.4920 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4848 0.1815 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0192 -0.1110 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1444 0.5221 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7011 0.1548 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7414 0.7346 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 0.4037 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8911 0.9207 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 0.6052 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 -0.8624 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -1.1952 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -0.6148 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 0.0169 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -0.7559 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -0.2473 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5643 -1.2118 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.5665 2.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -2.5736 1.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -3.6118 0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0236 -3.5584 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -2.4389 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -2.6468 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -1.6598 -3.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -3.6549 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -3.8754 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -2.8422 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -5.0872 1.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -6.2782 0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3370 -7.4722 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -8.7498 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -9.0175 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -9.6700 1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 -6.3367 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -6.7311 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -5.9962 -0.9938 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -4.8305 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 -5.1872 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 -6.4427 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 -4.2636 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9966 -3.0162 0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5136 -3.2048 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0113 -4.3065 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1766 -4.9870 -0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2071 -4.6489 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5763 -1.8843 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -2.2109 2.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 -0.5375 1.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4606 0.1353 0.4867 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6436 0.4966 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7098 1.1784 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8333 2.4208 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6741 0.4012 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 1.4033 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7665 1.9706 -0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7140 2.0342 0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 1.5864 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 2.1351 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 1.2242 -2.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 3.4580 -1.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 4.4099 -1.4006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2119 5.8141 -1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 6.2828 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 6.9461 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 7.4367 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 7.2300 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 7.7230 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 6.5829 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 6.1033 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 4.4905 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 4.4727 0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 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-0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 6.4799 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 7.5668 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.7136 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 1.4346 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -0.1559 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 1.3888 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 20 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 0 41 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 49 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 66 68 1 0 68 69 2 0 61 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 73 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 80 81 1 0 80 16 1 0 69 63 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 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 10101 1 0 10102 1 0 11103 1 0 11104 1 0 12105 1 0 12106 1 0 15107 1 0 16108 1 1 19109 1 0 20110 1 1 21111 1 0 21112 1 0 22113 1 0 22114 1 0 24115 1 0 24116 1 0 28117 1 0 29118 1 6 30119 1 0 30120 1 0 33121 1 0 36122 1 0 37123 1 0 37124 1 0 40125 1 0 41126 1 6 42127 1 0 42128 1 0 44129 1 0 44130 1 0 48131 1 0 49132 1 6 50133 1 0 50134 1 0 53135 1 0 56136 1 0 57137 1 0 57138 1 0 60139 1 0 61140 1 6 62141 1 0 62142 1 0 64143 1 0 65144 1 0 67145 1 0 68146 1 0 69147 1 0 72148 1 0 73149 1 6 74150 1 1 75151 1 0 75152 1 0 75153 1 0 76154 1 0 76155 1 0 76156 1 0 80157 1 6 81158 1 0 81159 1 0 81160 1 0 M END 3D SDF for NP0014397 (Locillomycin A)Mrv1652307042107013D 160161 0 0 0 0 999 V2000 16.7635 -0.2556 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2726 -0.4920 -1.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4848 0.1815 -0.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0192 -0.1110 -0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1444 0.5221 0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7011 0.1548 0.4167 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7414 0.7346 1.4072 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3102 0.4037 1.1255 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8911 0.9207 -0.2234 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4276 0.6052 -0.5059 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1565 -0.8624 -0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7068 -1.1952 -0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7687 -0.6148 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 0.0169 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -0.7559 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -0.2473 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5643 -1.2118 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.5665 2.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -2.5736 1.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -3.6118 0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0236 -3.5584 -0.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6440 -2.4389 -1.3174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3762 -2.6468 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -1.6598 -3.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -3.6549 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -3.8754 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -2.8422 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -5.0872 1.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -6.2782 0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3370 -7.4722 1.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0799 -8.7498 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -9.0175 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -9.6700 1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 -6.3367 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -6.7311 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -5.9962 -0.9938 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -4.8305 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6812 -5.1872 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 -6.4427 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 -4.2636 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9966 -3.0162 0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 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C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4713 6.2828 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 6.9461 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 7.4367 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 7.2300 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 7.7230 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 6.5829 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 6.1033 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 4.4905 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 4.4727 0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 4.5886 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 4.2219 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8872 5.4657 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2219 5.1115 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 6.6399 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 3.2957 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 3.7512 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.1218 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 0.8941 0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8904 0.8543 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1523 -0.8845 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9225 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1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2661 8.6537 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 6.4363 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 5.6295 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 4.9713 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 3.7617 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.7914 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 5.9108 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 4.1900 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 4.8716 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 6.8341 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 6.4799 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 7.5668 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 0.7136 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 1.4346 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -0.1559 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 1.3888 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 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 43 45 2 0 0 0 0 41 46 1 0 0 0 0 46 47 2 0 0 0 0 46 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 51 52 2 0 0 0 0 51 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 61 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 73 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 16 1 0 0 0 0 69 63 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 0 0 0 0 3 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 5 91 1 0 0 0 0 5 92 1 0 0 0 0 6 93 1 0 0 0 0 6 94 1 0 0 0 0 7 95 1 0 0 0 0 7 96 1 0 0 0 0 8 97 1 0 0 0 0 8 98 1 0 0 0 0 9 99 1 0 0 0 0 9100 1 0 0 0 0 10101 1 0 0 0 0 10102 1 0 0 0 0 11103 1 0 0 0 0 11104 1 0 0 0 0 12105 1 0 0 0 0 12106 1 0 0 0 0 15107 1 0 0 0 0 16108 1 1 0 0 0 19109 1 0 0 0 0 20110 1 1 0 0 0 21111 1 0 0 0 0 21112 1 0 0 0 0 22113 1 0 0 0 0 22114 1 0 0 0 0 24115 1 0 0 0 0 24116 1 0 0 0 0 28117 1 0 0 0 0 29118 1 6 0 0 0 30119 1 0 0 0 0 30120 1 0 0 0 0 33121 1 0 0 0 0 36122 1 0 0 0 0 37123 1 0 0 0 0 37124 1 0 0 0 0 40125 1 0 0 0 0 41126 1 6 0 0 0 42127 1 0 0 0 0 42128 1 0 0 0 0 44129 1 0 0 0 0 44130 1 0 0 0 0 48131 1 0 0 0 0 49132 1 6 0 0 0 50133 1 0 0 0 0 50134 1 0 0 0 0 53135 1 0 0 0 0 56136 1 0 0 0 0 57137 1 0 0 0 0 57138 1 0 0 0 0 60139 1 0 0 0 0 61140 1 6 0 0 0 62141 1 0 0 0 0 62142 1 0 0 0 0 64143 1 0 0 0 0 65144 1 0 0 0 0 67145 1 0 0 0 0 68146 1 0 0 0 0 69147 1 0 0 0 0 72148 1 0 0 0 0 73149 1 6 0 0 0 74150 1 1 0 0 0 75151 1 0 0 0 0 75152 1 0 0 0 0 75153 1 0 0 0 0 76154 1 0 0 0 0 76155 1 0 0 0 0 76156 1 0 0 0 0 80157 1 6 0 0 0 81158 1 0 0 0 0 81159 1 0 0 0 0 81160 1 0 0 0 0 M END > <DATABASE_ID> NP0014397 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C52H79N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-39(67)62-45-29(4)81-52(80)44(28(2)3)63-50(78)33(22-30-16-18-31(64)19-17-30)57-40(68)26-55-47(75)36(25-43(72)73)61-49(77)34(23-38(54)66)58-41(69)27-56-46(74)35(24-42(70)71)60-48(76)32(59-51(45)79)20-21-37(53)65/h16-19,28-29,32-36,44-45,64H,5-15,20-27H2,1-4H3,(H2,53,65)(H2,54,66)(H,55,75)(H,56,74)(H,57,68)(H,58,69)(H,59,79)(H,60,76)(H,61,77)(H,62,67)(H,63,78)(H,70,71)(H,72,73)/t29-,32-,33+,34+,35+,36+,44+,45+/m1/s1 > <INCHI_KEY> ZLZLLLUTODJKJA-LQKZRONDSA-N > <FORMULA> C52H79N11O18 > <MOLECULAR_WEIGHT> 1146.263 > <EXACT_MASS> 1145.560454748 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 160 > <JCHEM_AVERAGE_POLARIZABILITY> 118.87651694345023 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-(propan-2-yl)-27-tridecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid > <ALOGPS_LOGP> 0.90 > <JCHEM_LOGP> -2.661401890333335 > <ALOGPS_LOGS> -5.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.163901821536624 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.5582565920296703 > <JCHEM_PKA_STRONGEST_BASIC> -5.95833158673942 > <JCHEM_POLAR_SURFACE_AREA> 469.20999999999987 > <JCHEM_REFRACTIVITY> 280.57620000000014 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.70e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-3-isopropyl-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-tridecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014397 (Locillomycin A)RDKit 3D 160161 0 0 0 0 0 0 0 0999 V2000 16.7635 -0.2556 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2726 -0.4920 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4848 0.1815 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0192 -0.1110 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1444 0.5221 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7011 0.1548 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7414 0.7346 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 0.4037 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8911 0.9207 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 0.6052 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 -0.8624 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -1.1952 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -0.6148 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 0.0169 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -0.7559 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -0.2473 0.9156 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5643 -1.2118 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.5665 2.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -2.5736 1.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -3.6118 0.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0236 -3.5584 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -2.4389 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -2.6468 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -1.6598 -3.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -3.6549 -3.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -3.8754 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -2.8422 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -5.0872 1.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -6.2782 0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3370 -7.4722 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -8.7498 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 -9.0175 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -9.6700 1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 -6.3367 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -6.7311 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -5.9962 -0.9938 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -4.8305 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 -5.1872 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 -6.4427 0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 -4.2636 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9966 -3.0162 0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5136 -3.2048 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0113 -4.3065 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1766 -4.9870 -0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2071 -4.6489 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5763 -1.8843 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -2.2109 2.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 -0.5375 1.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4606 0.1353 0.4867 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6436 0.4966 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7098 1.1784 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8333 2.4208 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6741 0.4012 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 1.4033 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7665 1.9706 -0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7140 2.0342 0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 1.5864 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 2.1351 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 1.2242 -2.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 3.4580 -1.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 4.4099 -1.4006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2119 5.8141 -1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 6.2828 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 6.9461 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 7.4367 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 7.2300 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 7.7230 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 6.5829 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 6.1033 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 4.4905 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 4.4727 0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 4.5886 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 4.2219 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8872 5.4657 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2219 5.1115 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 6.6399 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 3.2957 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 3.7512 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.1218 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 0.8941 0.2981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8904 0.8543 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1523 -0.8845 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9225 0.8015 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2827 -0.5288 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9583 -0.0604 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0699 -1.5650 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7713 -0.2168 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6506 1.2791 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7499 0.3042 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8139 -1.1976 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4139 0.0615 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2838 1.6102 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6373 -0.9472 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5239 0.5776 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9205 1.8229 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0124 0.2922 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -0.7006 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 0.8541 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5395 0.6316 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 2.0438 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 0.9787 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 1.2310 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 -1.3817 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -1.3128 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 -0.8188 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.3023 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -1.2952 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 0.3141 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -3.0314 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -4.6101 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -4.5595 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -3.5125 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -2.4468 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -1.4449 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -0.8147 -3.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -1.7560 -4.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -5.1608 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -6.4209 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 -7.3448 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -7.4350 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -10.2120 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -6.6365 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -4.0198 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2443 -4.3804 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -4.4769 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -2.8165 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0480 -2.2988 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7903 -3.3779 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1098 -6.0081 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6244 -4.4147 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -0.0026 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8358 -0.5370 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9706 -0.3629 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2103 1.2508 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9890 -0.4245 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7807 2.9788 0.7036 H 0 0 0 0 0 0 0 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2 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 10101 1 0 10102 1 0 11103 1 0 11104 1 0 12105 1 0 12106 1 0 15107 1 0 16108 1 1 19109 1 0 20110 1 1 21111 1 0 21112 1 0 22113 1 0 22114 1 0 24115 1 0 24116 1 0 28117 1 0 29118 1 6 30119 1 0 30120 1 0 33121 1 0 36122 1 0 37123 1 0 37124 1 0 40125 1 0 41126 1 6 42127 1 0 42128 1 0 44129 1 0 44130 1 0 48131 1 0 49132 1 6 50133 1 0 50134 1 0 53135 1 0 56136 1 0 57137 1 0 57138 1 0 60139 1 0 61140 1 6 62141 1 0 62142 1 0 64143 1 0 65144 1 0 67145 1 0 68146 1 0 69147 1 0 72148 1 0 73149 1 6 74150 1 1 75151 1 0 75152 1 0 75153 1 0 76154 1 0 76155 1 0 76156 1 0 80157 1 6 81158 1 0 81159 1 0 81160 1 0 M END PDB for NP0014397 (Locillomycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 16.764 -0.256 -1.022 0.00 0.00 C+0 HETATM 2 C UNK 0 15.273 -0.492 -1.172 0.00 0.00 C+0 HETATM 3 C UNK 0 14.485 0.182 -0.080 0.00 0.00 C+0 HETATM 4 C UNK 0 13.019 -0.111 -0.306 0.00 0.00 C+0 HETATM 5 C UNK 0 12.144 0.522 0.754 0.00 0.00 C+0 HETATM 6 C UNK 0 10.701 0.155 0.417 0.00 0.00 C+0 HETATM 7 C UNK 0 9.741 0.735 1.407 0.00 0.00 C+0 HETATM 8 C UNK 0 8.310 0.404 1.125 0.00 0.00 C+0 HETATM 9 C UNK 0 7.891 0.921 -0.223 0.00 0.00 C+0 HETATM 10 C UNK 0 6.428 0.605 -0.506 0.00 0.00 C+0 HETATM 11 C UNK 0 6.157 -0.862 -0.475 0.00 0.00 C+0 HETATM 12 C UNK 0 4.707 -1.195 -0.750 0.00 0.00 C+0 HETATM 13 C UNK 0 3.769 -0.615 0.221 0.00 0.00 C+0 HETATM 14 O UNK 0 4.215 0.017 1.205 0.00 0.00 O+0 HETATM 15 N UNK 0 2.396 -0.756 0.061 0.00 0.00 N+0 HETATM 16 C UNK 0 1.367 -0.247 0.916 0.00 0.00 C+0 HETATM 17 C UNK 0 0.564 -1.212 1.672 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.193 -0.567 2.531 0.00 0.00 O+0 HETATM 19 N UNK 0 0.430 -2.574 1.694 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.131 -3.612 0.884 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.024 -3.558 -0.577 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.644 -2.439 -1.317 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.376 -2.647 -2.777 0.00 0.00 C+0 HETATM 24 N UNK 0 -0.826 -1.660 -3.673 0.00 0.00 N+0 HETATM 25 O UNK 0 0.220 -3.655 -3.188 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.557 -3.875 1.335 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.124 -2.842 1.786 0.00 0.00 O+0 HETATM 28 N UNK 0 -2.242 -5.087 1.293 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.931 -6.278 0.541 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.337 -7.472 1.419 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.080 -8.750 0.763 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.646 -9.018 -0.321 0.00 0.00 O+0 HETATM 33 O UNK 0 -1.219 -9.670 1.316 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.630 -6.337 -0.768 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.964 -6.731 -1.788 0.00 0.00 O+0 HETATM 36 N UNK 0 -3.969 -5.996 -0.994 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.669 -4.830 -0.488 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.681 -5.187 0.530 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.854 -6.443 0.717 0.00 0.00 O+0 HETATM 40 N UNK 0 -6.420 -4.264 1.263 0.00 0.00 N+0 HETATM 41 C UNK 0 -6.997 -3.016 0.812 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.514 -3.205 0.927 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.011 -4.306 0.096 0.00 0.00 C+0 HETATM 44 N UNK 0 -8.177 -4.987 -0.802 0.00 0.00 N+0 HETATM 45 O UNK 0 -10.207 -4.649 0.186 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.576 -1.884 1.676 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.270 -2.211 2.878 0.00 0.00 O+0 HETATM 48 N UNK 0 -6.482 -0.538 1.327 0.00 0.00 N+0 HETATM 49 C UNK 0 -7.461 0.135 0.487 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.644 0.497 1.401 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.710 1.178 0.670 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.833 2.421 0.583 0.00 0.00 O+0 HETATM 53 O UNK 0 -10.674 0.401 0.007 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.941 1.403 -0.060 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.766 1.971 -0.891 0.00 0.00 O+0 HETATM 56 N UNK 0 -5.714 2.034 0.208 0.00 0.00 N+0 HETATM 57 C UNK 0 -4.382 1.586 -0.116 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.008 2.135 -1.434 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.889 1.224 -2.359 0.00 0.00 O+0 HETATM 60 N UNK 0 -3.772 3.458 -1.820 0.00 0.00 N+0 HETATM 61 C UNK 0 -2.788 4.410 -1.401 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.212 5.814 -1.835 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.471 6.283 -1.247 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.448 6.946 -0.035 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.585 7.437 0.584 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.776 7.230 -0.080 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.945 7.723 0.537 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.845 6.583 -1.275 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.675 6.103 -1.867 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.557 4.490 0.053 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.547 4.473 0.814 0.00 0.00 O+0 HETATM 72 N UNK 0 -1.289 4.589 0.663 0.00 0.00 N+0 HETATM 73 C UNK 0 -0.016 4.222 0.083 0.00 0.00 C+0 HETATM 74 C UNK 0 0.887 5.466 0.018 0.00 0.00 C+0 HETATM 75 C UNK 0 2.222 5.112 -0.596 0.00 0.00 C+0 HETATM 76 C UNK 0 0.212 6.640 -0.611 0.00 0.00 C+0 HETATM 77 C UNK 0 0.737 3.296 1.017 0.00 0.00 C+0 HETATM 78 O UNK 0 0.856 3.751 2.185 0.00 0.00 O+0 HETATM 79 O UNK 0 1.185 2.122 0.512 0.00 0.00 O+0 HETATM 80 C UNK 0 0.563 0.894 0.298 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.890 0.854 0.615 0.00 0.00 C+0 HETATM 82 H UNK 0 17.152 -0.885 -0.184 0.00 0.00 H+0 HETATM 83 H UNK 0 16.922 0.802 -0.781 0.00 0.00 H+0 HETATM 84 H UNK 0 17.283 -0.529 -1.957 0.00 0.00 H+0 HETATM 85 H UNK 0 14.958 -0.060 -2.146 0.00 0.00 H+0 HETATM 86 H UNK 0 15.070 -1.565 -1.170 0.00 0.00 H+0 HETATM 87 H UNK 0 14.771 -0.217 0.894 0.00 0.00 H+0 HETATM 88 H UNK 0 14.651 1.279 -0.126 0.00 0.00 H+0 HETATM 89 H UNK 0 12.750 0.304 -1.311 0.00 0.00 H+0 HETATM 90 H UNK 0 12.814 -1.198 -0.377 0.00 0.00 H+0 HETATM 91 H UNK 0 12.414 0.062 1.729 0.00 0.00 H+0 HETATM 92 H UNK 0 12.284 1.610 0.806 0.00 0.00 H+0 HETATM 93 H UNK 0 10.637 -0.947 0.460 0.00 0.00 H+0 HETATM 94 H UNK 0 10.524 0.578 -0.589 0.00 0.00 H+0 HETATM 95 H UNK 0 9.921 1.823 1.525 0.00 0.00 H+0 HETATM 96 H UNK 0 10.012 0.292 2.410 0.00 0.00 H+0 HETATM 97 H UNK 0 8.196 -0.701 1.205 0.00 0.00 H+0 HETATM 98 H UNK 0 7.700 0.854 1.938 0.00 0.00 H+0 HETATM 99 H UNK 0 8.540 0.632 -1.045 0.00 0.00 H+0 HETATM 100 H UNK 0 7.946 2.044 -0.145 0.00 0.00 H+0 HETATM 101 H UNK 0 6.221 0.979 -1.540 0.00 0.00 H+0 HETATM 102 H UNK 0 5.846 1.231 0.164 0.00 0.00 H+0 HETATM 103 H UNK 0 6.440 -1.382 0.443 0.00 0.00 H+0 HETATM 104 H UNK 0 6.745 -1.313 -1.322 0.00 0.00 H+0 HETATM 105 H UNK 0 4.497 -0.819 -1.795 0.00 0.00 H+0 HETATM 106 H UNK 0 4.588 -2.302 -0.839 0.00 0.00 H+0 HETATM 107 H UNK 0 2.062 -1.295 -0.775 0.00 0.00 H+0 HETATM 108 H UNK 0 1.975 0.314 1.721 0.00 0.00 H+0 HETATM 109 H UNK 0 0.858 -3.031 2.612 0.00 0.00 H+0 HETATM 110 H UNK 0 0.361 -4.610 1.179 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.311 -4.559 -0.970 0.00 0.00 H+0 HETATM 112 H UNK 0 1.087 -3.513 -0.814 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.770 -2.447 -1.252 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.255 -1.445 -1.098 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.248 -0.815 -3.847 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.729 -1.756 -4.168 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.123 -5.161 1.896 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.845 -6.421 0.398 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.417 -7.345 1.713 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.769 -7.435 2.369 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.532 -10.212 2.109 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.569 -6.636 -1.600 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.998 -4.020 -0.170 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.244 -4.380 -1.353 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.597 -4.477 2.292 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.767 -2.817 -0.254 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.048 -2.299 0.637 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.790 -3.378 2.008 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.110 -6.008 -0.804 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.624 -4.415 -1.470 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.668 -0.003 1.708 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.836 -0.537 -0.332 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.971 -0.363 2.003 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.210 1.251 2.115 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.989 -0.425 0.486 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.781 2.979 0.704 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.650 1.803 0.688 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.379 0.455 -0.186 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.423 3.822 -2.596 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.815 4.258 -1.954 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.455 6.582 -1.637 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.300 5.823 -2.976 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.520 7.128 0.490 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.546 7.950 1.526 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.266 8.654 0.348 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.782 6.436 -1.767 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.781 5.630 -2.796 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.200 4.971 1.661 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.169 3.762 -0.888 0.00 0.00 H+0 HETATM 150 H UNK 0 1.136 5.791 1.072 0.00 0.00 H+0 HETATM 151 H UNK 0 2.542 5.911 -1.283 0.00 0.00 H+0 HETATM 152 H UNK 0 2.058 4.190 -1.207 0.00 0.00 H+0 HETATM 153 H UNK 0 2.979 4.872 0.178 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.734 6.834 -0.034 0.00 0.00 H+0 HETATM 155 H UNK 0 0.030 6.480 -1.690 0.00 0.00 H+0 HETATM 156 H UNK 0 0.807 7.567 -0.512 0.00 0.00 H+0 HETATM 157 H UNK 0 0.644 0.714 -0.821 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.416 1.435 -0.200 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.276 -0.156 0.557 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.156 1.389 1.553 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 87 88 CONECT 4 3 5 89 90 CONECT 5 4 6 91 92 CONECT 6 5 7 93 94 CONECT 7 6 8 95 96 CONECT 8 7 9 97 98 CONECT 9 8 10 99 100 CONECT 10 9 11 101 102 CONECT 11 10 12 103 104 CONECT 12 11 13 105 106 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 107 CONECT 16 15 17 80 108 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 109 CONECT 20 19 21 26 110 CONECT 21 20 22 111 112 CONECT 22 21 23 113 114 CONECT 23 22 24 25 CONECT 24 23 115 116 CONECT 25 23 CONECT 26 20 27 28 CONECT 27 26 CONECT 28 26 29 117 CONECT 29 28 30 34 118 CONECT 30 29 31 119 120 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 121 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 122 CONECT 37 36 38 123 124 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 125 CONECT 41 40 42 46 126 CONECT 42 41 43 127 128 CONECT 43 42 44 45 CONECT 44 43 129 130 CONECT 45 43 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 131 CONECT 49 48 50 54 132 CONECT 50 49 51 133 134 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 135 CONECT 54 49 55 56 CONECT 55 54 CONECT 56 54 57 136 CONECT 57 56 58 137 138 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 139 CONECT 61 60 62 70 140 CONECT 62 61 63 141 142 CONECT 63 62 64 69 CONECT 64 63 65 143 CONECT 65 64 66 144 CONECT 66 65 67 68 CONECT 67 66 145 CONECT 68 66 69 146 CONECT 69 68 63 147 CONECT 70 61 71 72 CONECT 71 70 CONECT 72 70 73 148 CONECT 73 72 74 77 149 CONECT 74 73 75 76 150 CONECT 75 74 151 152 153 CONECT 76 74 154 155 156 CONECT 77 73 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 81 16 157 CONECT 81 80 158 159 160 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 12 CONECT 107 15 CONECT 108 16 CONECT 109 19 CONECT 110 20 CONECT 111 21 CONECT 112 21 CONECT 113 22 CONECT 114 22 CONECT 115 24 CONECT 116 24 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 33 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 40 CONECT 126 41 CONECT 127 42 CONECT 128 42 CONECT 129 44 CONECT 130 44 CONECT 131 48 CONECT 132 49 CONECT 133 50 CONECT 134 50 CONECT 135 53 CONECT 136 56 CONECT 137 57 CONECT 138 57 CONECT 139 60 CONECT 140 61 CONECT 141 62 CONECT 142 62 CONECT 143 64 CONECT 144 65 CONECT 145 67 CONECT 146 68 CONECT 147 69 CONECT 148 72 CONECT 149 73 CONECT 150 74 CONECT 151 75 CONECT 152 75 CONECT 153 75 CONECT 154 76 CONECT 155 76 CONECT 156 76 CONECT 157 80 CONECT 158 81 CONECT 159 81 CONECT 160 81 MASTER 0 0 0 0 0 0 0 0 160 0 322 0 END SMILES for NP0014397 (Locillomycin A)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0014397 (Locillomycin A)InChI=1S/C52H79N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-39(67)62-45-29(4)81-52(80)44(28(2)3)63-50(78)33(22-30-16-18-31(64)19-17-30)57-40(68)26-55-47(75)36(25-43(72)73)61-49(77)34(23-38(54)66)58-41(69)27-56-46(74)35(24-42(70)71)60-48(76)32(59-51(45)79)20-21-37(53)65/h16-19,28-29,32-36,44-45,64H,5-15,20-27H2,1-4H3,(H2,53,65)(H2,54,66)(H,55,75)(H,56,74)(H,57,68)(H,58,69)(H,59,79)(H,60,76)(H,61,77)(H,62,67)(H,63,78)(H,70,71)(H,72,73)/t29-,32-,33+,34+,35+,36+,44+,45+/m1/s1 3D Structure for NP0014397 (Locillomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H79N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1146.2630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1145.56045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-(propan-2-yl)-27-tridecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,12S,15S,21S,24R,27S,28R)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-3-isopropyl-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-tridecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCC(=O)N[C@H]1C(C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H79N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-39(67)62-45-29(4)81-52(80)44(28(2)3)63-50(78)33(22-30-16-18-31(64)19-17-30)57-40(68)26-55-47(75)36(25-43(72)73)61-49(77)34(23-38(54)66)58-41(69)27-56-46(74)35(24-42(70)71)60-48(76)32(59-51(45)79)20-21-37(53)65/h16-19,28-29,32-36,44-45,64H,5-15,20-27H2,1-4H3,(H2,53,65)(H2,54,66)(H,55,75)(H,56,74)(H,57,68)(H,58,69)(H,59,79)(H,60,76)(H,61,77)(H,62,67)(H,63,78)(H,70,71)(H,72,73)/t29?,32-,33+,34+,35+,36+,44+,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZLZLLLUTODJKJA-LQKZRONDSA-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 | NPA024857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145720662 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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