Showing NP-Card for Locillomycin C (NP0014399)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:34:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:17:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Locillomycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Locillomycin C is found in Bacillus. It was first documented in 2015 (PMID: 26162886). Based on a literature review very few articles have been published on 2-[(3S,6S,12S,15S,21S,24R,27S)-21-(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-24-[2-(C-hydroxycarbonimidoyl)ethyl]-15-[(C-hydroxycarbonimidoyl)methyl]-27-[(1-hydroxypentadecylidene)amino]-6-[(4-hydroxyphenyl)methyl]-28-methyl-2-oxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-12-yl]acetic acid (PMID: 31299361). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014399 (Locillomycin C)Mrv1652307042107013D 166167 0 0 0 0 999 V2000 15.4512 -1.4180 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2093 -2.2758 -1.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6378 -1.9796 0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2795 -0.5276 0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2554 -0.1527 -0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8547 1.3061 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2811 1.6066 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0557 0.8193 1.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0083 1.1333 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6931 0.4159 0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0651 0.7350 1.6503 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7603 0.0250 1.8527 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7730 0.4161 0.7895 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4434 -0.2405 0.9575 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5170 0.1901 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 0.9250 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.2099 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.2486 -1.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8639 1.0423 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 0.4447 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 2.4138 -0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 3.4899 -0.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0873 3.8567 0.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8385 4.9686 1.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2497 4.7675 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 5.8217 0.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 3.6843 0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 4.6179 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 4.5139 -2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 5.7524 -1.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 5.8059 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4217 6.6527 0.6966 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0192 8.0312 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 8.8676 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 8.4176 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 6.4929 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 7.3135 -2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 6.2668 -1.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5543 4.9702 -1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2840 4.9636 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 6.0964 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8349 3.8465 0.8203 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 2.8680 0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8035 3.4788 -0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6199 4.4881 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4661 4.7552 1.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4936 5.1498 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 1.7815 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 2.1161 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 0.4453 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8961 -0.5728 0.1367 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2762 -0.1263 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1687 -1.2927 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5717 -1.6048 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5473 -2.0249 -1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4986 -1.6436 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -1.4727 -2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 -2.8152 -0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -3.6677 0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0651 -4.4326 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5199 -5.4030 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -4.3179 1.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -4.6554 0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0534 -5.3427 -0.9805 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7161 -6.6545 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 -6.7616 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 -7.9983 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 -9.1284 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6501 -10.3551 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -9.0352 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -7.8125 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 -3.4471 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 -2.7931 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -2.9371 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -3.4117 0.6653 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1825 -4.8517 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6976 -5.2256 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -5.2881 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -2.9146 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -3.3109 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -2.1708 -1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.9340 -1.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5044 -0.6357 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1131 -1.8621 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -0.4188 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9438 -1.3586 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4759 -2.0970 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5247 -3.3590 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6786 -2.5581 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3656 -2.3205 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8481 -0.4165 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1676 0.1329 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6670 -0.2709 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3761 -0.8092 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7932 1.8913 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1892 1.5926 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0578 2.7131 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0969 1.4809 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 -0.2600 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7144 0.9833 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 2.2388 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 0.8432 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 0.7253 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8398 -0.6786 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 0.6314 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 1.8385 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.3601 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -1.0617 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 1.5123 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 0.0942 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -0.1421 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -1.3450 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -0.8098 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.9390 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 2.7052 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 3.1592 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 3.9714 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 2.9359 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 5.9179 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 5.2199 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 6.2570 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 6.2362 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 6.7039 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 4.7986 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 6.2436 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 6.7261 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 9.0889 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 7.1212 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 4.7777 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 4.2304 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 3.6786 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3578 2.4433 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3170 3.9782 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5137 2.6744 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 3.9402 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2786 5.7172 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 0.0880 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 -0.9884 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2519 0.1454 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6986 0.6705 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7442 -2.9954 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -3.0836 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -4.3541 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 -2.9844 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -3.8697 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -5.3864 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -4.7186 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -5.6132 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 -5.9215 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7998 -8.0509 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 -10.8808 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -9.9357 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -7.7586 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.0226 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -2.8773 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -5.4836 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -5.2716 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -4.4385 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -6.1864 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -4.6253 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -6.2613 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -5.5891 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -0.9430 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -1.4423 -3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -0.4184 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 0.3025 -3.3030 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 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 45 47 2 0 0 0 0 43 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 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 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 67 68 2 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 63 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 75 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 18 1 0 0 0 0 71 65 1 0 0 0 0 1 84 1 0 0 0 0 1 85 1 0 0 0 0 1 86 1 0 0 0 0 2 87 1 0 0 0 0 2 88 1 0 0 0 0 3 89 1 0 0 0 0 3 90 1 0 0 0 0 4 91 1 0 0 0 0 4 92 1 0 0 0 0 5 93 1 0 0 0 0 5 94 1 0 0 0 0 6 95 1 0 0 0 0 6 96 1 0 0 0 0 7 97 1 0 0 0 0 7 98 1 0 0 0 0 8 99 1 0 0 0 0 8100 1 0 0 0 0 9101 1 0 0 0 0 9102 1 0 0 0 0 10103 1 0 0 0 0 10104 1 0 0 0 0 11105 1 0 0 0 0 11106 1 0 0 0 0 12107 1 0 0 0 0 12108 1 0 0 0 0 13109 1 0 0 0 0 13110 1 0 0 0 0 14111 1 0 0 0 0 14112 1 0 0 0 0 17113 1 0 0 0 0 18114 1 6 0 0 0 21115 1 0 0 0 0 22116 1 6 0 0 0 23117 1 0 0 0 0 23118 1 0 0 0 0 24119 1 0 0 0 0 24120 1 0 0 0 0 26121 1 0 0 0 0 26122 1 0 0 0 0 30123 1 0 0 0 0 31124 1 1 0 0 0 32125 1 0 0 0 0 32126 1 0 0 0 0 35127 1 0 0 0 0 38128 1 0 0 0 0 39129 1 0 0 0 0 39130 1 0 0 0 0 42131 1 0 0 0 0 43132 1 1 0 0 0 44133 1 0 0 0 0 44134 1 0 0 0 0 46135 1 0 0 0 0 46136 1 0 0 0 0 50137 1 0 0 0 0 51138 1 1 0 0 0 52139 1 0 0 0 0 52140 1 0 0 0 0 55141 1 0 0 0 0 58142 1 0 0 0 0 59143 1 0 0 0 0 59144 1 0 0 0 0 62145 1 0 0 0 0 63146 1 1 0 0 0 64147 1 0 0 0 0 64148 1 0 0 0 0 66149 1 0 0 0 0 67150 1 0 0 0 0 69151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 0 0 0 0 74154 1 0 0 0 0 75155 1 1 0 0 0 76156 1 6 0 0 0 77157 1 0 0 0 0 77158 1 0 0 0 0 77159 1 0 0 0 0 78160 1 0 0 0 0 78161 1 0 0 0 0 78162 1 0 0 0 0 82163 1 6 0 0 0 83164 1 0 0 0 0 83165 1 0 0 0 0 83166 1 0 0 0 0 M END 3D MOL for NP0014399 (Locillomycin C)RDKit 3D 166167 0 0 0 0 0 0 0 0999 V2000 15.4512 -1.4180 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2093 -2.2758 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6378 -1.9796 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2795 -0.5276 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2554 -0.1527 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8547 1.3061 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2811 1.6066 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0557 0.8193 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 1.1333 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 0.4159 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 0.7350 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 0.0250 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 0.4161 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 -0.2405 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 0.1901 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 0.9250 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.2099 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.2486 -1.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8639 1.0423 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 0.4447 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 2.4138 -0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 3.4899 -0.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0873 3.8567 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 4.9686 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 4.7675 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 5.8217 0.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 3.6843 0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 4.6179 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 4.5139 -2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 5.7524 -1.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 5.8059 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4217 6.6527 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 8.0312 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 8.8676 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 8.4176 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 6.4929 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 7.3135 -2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 6.2668 -1.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5543 4.9702 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 4.9636 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 6.0964 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8349 3.8465 0.8203 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 2.8680 0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8035 3.4788 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 4.4881 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4661 4.7552 1.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4936 5.1498 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 1.7815 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 2.1161 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 0.4453 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8961 -0.5728 0.1367 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2762 -0.1263 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1687 -1.2927 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5717 -1.6048 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5473 -2.0249 -1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4986 -1.6436 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -1.4727 -2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 -2.8152 -0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -3.6677 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -4.4326 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5199 -5.4030 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -4.3179 1.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -4.6554 0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0534 -5.3427 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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 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 22 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 31 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 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 45 47 2 0 43 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 51 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 68 70 1 0 70 71 2 0 63 72 1 0 72 73 2 0 72 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 75 79 1 0 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 82 18 1 0 71 65 1 0 1 84 1 0 1 85 1 0 1 86 1 0 2 87 1 0 2 88 1 0 3 89 1 0 3 90 1 0 4 91 1 0 4 92 1 0 5 93 1 0 5 94 1 0 6 95 1 0 6 96 1 0 7 97 1 0 7 98 1 0 8 99 1 0 8100 1 0 9101 1 0 9102 1 0 10103 1 0 10104 1 0 11105 1 0 11106 1 0 12107 1 0 12108 1 0 13109 1 0 13110 1 0 14111 1 0 14112 1 0 17113 1 0 18114 1 6 21115 1 0 22116 1 6 23117 1 0 23118 1 0 24119 1 0 24120 1 0 26121 1 0 26122 1 0 30123 1 0 31124 1 1 32125 1 0 32126 1 0 35127 1 0 38128 1 0 39129 1 0 39130 1 0 42131 1 0 43132 1 1 44133 1 0 44134 1 0 46135 1 0 46136 1 0 50137 1 0 51138 1 1 52139 1 0 52140 1 0 55141 1 0 58142 1 0 59143 1 0 59144 1 0 62145 1 0 63146 1 1 64147 1 0 64148 1 0 66149 1 0 67150 1 0 69151 1 0 70152 1 0 71153 1 0 74154 1 0 75155 1 1 76156 1 6 77157 1 0 77158 1 0 77159 1 0 78160 1 0 78161 1 0 78162 1 0 82163 1 6 83164 1 0 83165 1 0 83166 1 0 M END 3D SDF for NP0014399 (Locillomycin C)Mrv1652307042107013D 166167 0 0 0 0 999 V2000 15.4512 -1.4180 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2093 -2.2758 -1.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6378 -1.9796 0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2795 -0.5276 0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2554 -0.1527 -0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8547 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0 14.5247 -3.3590 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6786 -2.5581 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3656 -2.3205 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8481 -0.4165 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1676 0.1329 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6670 -0.2709 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3761 -0.8092 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7932 1.8913 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1892 1.5926 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0578 2.7131 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0969 1.4809 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 -0.2600 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7144 0.9833 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 2.2388 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 0.8432 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 0.7253 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8398 -0.6786 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 0.6314 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 1.8385 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.3601 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -1.0617 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 1.5123 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 0.0942 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -0.1421 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -1.3450 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -0.8098 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.9390 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 2.7052 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 3.1592 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 3.9714 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 2.9359 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 5.9179 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 5.2199 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 6.2570 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 6.2362 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 6.7039 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 4.7986 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 6.2436 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 6.7261 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 9.0889 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 7.1212 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 4.7777 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 4.2304 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 3.6786 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3578 2.4433 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3170 3.9782 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5137 2.6744 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 3.9402 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2786 5.7172 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 0.0880 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 -0.9884 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2519 0.1454 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6986 0.6705 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7442 -2.9954 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -3.0836 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -4.3541 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 -2.9844 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -3.8697 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -5.3864 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -4.7186 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -5.6132 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 -5.9215 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7998 -8.0509 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 -10.8808 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -9.9357 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -7.7586 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.0226 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -2.8773 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -5.4836 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -5.2716 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -4.4385 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -6.1864 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -4.6253 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -6.2613 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -5.5891 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -0.9430 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -1.4423 -3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -0.4184 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 0.3025 -3.3030 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 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 45 47 2 0 0 0 0 43 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 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 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 67 68 2 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 63 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 75 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 18 1 0 0 0 0 71 65 1 0 0 0 0 1 84 1 0 0 0 0 1 85 1 0 0 0 0 1 86 1 0 0 0 0 2 87 1 0 0 0 0 2 88 1 0 0 0 0 3 89 1 0 0 0 0 3 90 1 0 0 0 0 4 91 1 0 0 0 0 4 92 1 0 0 0 0 5 93 1 0 0 0 0 5 94 1 0 0 0 0 6 95 1 0 0 0 0 6 96 1 0 0 0 0 7 97 1 0 0 0 0 7 98 1 0 0 0 0 8 99 1 0 0 0 0 8100 1 0 0 0 0 9101 1 0 0 0 0 9102 1 0 0 0 0 10103 1 0 0 0 0 10104 1 0 0 0 0 11105 1 0 0 0 0 11106 1 0 0 0 0 12107 1 0 0 0 0 12108 1 0 0 0 0 13109 1 0 0 0 0 13110 1 0 0 0 0 14111 1 0 0 0 0 14112 1 0 0 0 0 17113 1 0 0 0 0 18114 1 6 0 0 0 21115 1 0 0 0 0 22116 1 6 0 0 0 23117 1 0 0 0 0 23118 1 0 0 0 0 24119 1 0 0 0 0 24120 1 0 0 0 0 26121 1 0 0 0 0 26122 1 0 0 0 0 30123 1 0 0 0 0 31124 1 1 0 0 0 32125 1 0 0 0 0 32126 1 0 0 0 0 35127 1 0 0 0 0 38128 1 0 0 0 0 39129 1 0 0 0 0 39130 1 0 0 0 0 42131 1 0 0 0 0 43132 1 1 0 0 0 44133 1 0 0 0 0 44134 1 0 0 0 0 46135 1 0 0 0 0 46136 1 0 0 0 0 50137 1 0 0 0 0 51138 1 1 0 0 0 52139 1 0 0 0 0 52140 1 0 0 0 0 55141 1 0 0 0 0 58142 1 0 0 0 0 59143 1 0 0 0 0 59144 1 0 0 0 0 62145 1 0 0 0 0 63146 1 1 0 0 0 64147 1 0 0 0 0 64148 1 0 0 0 0 66149 1 0 0 0 0 67150 1 0 0 0 0 69151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 0 0 0 0 74154 1 0 0 0 0 75155 1 1 0 0 0 76156 1 6 0 0 0 77157 1 0 0 0 0 77158 1 0 0 0 0 77159 1 0 0 0 0 78160 1 0 0 0 0 78161 1 0 0 0 0 78162 1 0 0 0 0 82163 1 6 0 0 0 83164 1 0 0 0 0 83165 1 0 0 0 0 83166 1 0 0 0 0 M END > <DATABASE_ID> NP0014399 > <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])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/C54H83N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-41(69)64-47-31(4)83-54(82)46(30(2)3)65-52(80)35(24-32-18-20-33(66)21-19-32)59-42(70)28-57-49(77)38(27-45(74)75)63-51(79)36(25-40(56)68)60-43(71)29-58-48(76)37(26-44(72)73)62-50(78)34(61-53(47)81)22-23-39(55)67/h18-21,30-31,34-38,46-47,66H,5-17,22-29H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,77)(H,58,76)(H,59,70)(H,60,71)(H,61,81)(H,62,78)(H,63,79)(H,64,69)(H,65,80)(H,72,73)(H,74,75)/t31-,34+,35-,36-,37-,38-,46-,47-/m0/s1 > <INCHI_KEY> RTROBJGJIRFPPO-FICQDJQNSA-N > <FORMULA> C54H83N11O18 > <MOLECULAR_WEIGHT> 1174.317 > <EXACT_MASS> 1173.591754877 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 166 > <JCHEM_AVERAGE_POLARIZABILITY> 123.29985762619914 > <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,28S)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-pentadecanamido-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid > <ALOGPS_LOGP> 1.35 > <JCHEM_LOGP> -1.772264560333332 > <ALOGPS_LOGS> -5.28 > <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> 289.7782000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 26 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,12S,15S,21S,24R,27S,28S)-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-pentadecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014399 (Locillomycin C)RDKit 3D 166167 0 0 0 0 0 0 0 0999 V2000 15.4512 -1.4180 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2093 -2.2758 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6378 -1.9796 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2795 -0.5276 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2554 -0.1527 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8547 1.3061 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2811 1.6066 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0557 0.8193 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 1.1333 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 0.4159 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 0.7350 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 0.0250 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 0.4161 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 -0.2405 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 0.1901 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 0.9250 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.2099 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.2486 -1.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8639 1.0423 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 0.4447 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 2.4138 -0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 3.4899 -0.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0873 3.8567 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 4.9686 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 4.7675 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 5.8217 0.9312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 3.6843 0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 4.6179 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 4.5139 -2.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 5.7524 -1.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 5.8059 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4217 6.6527 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 8.0312 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 8.8676 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 8.4176 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 6.4929 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 7.3135 -2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 6.2668 -1.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5543 4.9702 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 4.9636 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 6.0964 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8349 3.8465 0.8203 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 2.8680 0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8035 3.4788 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 4.4881 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4661 4.7552 1.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4936 5.1498 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 1.7815 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 2.1161 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 0.4453 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8961 -0.5728 0.1367 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2762 -0.1263 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1687 -1.2927 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5717 -1.6048 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5473 -2.0249 -1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4986 -1.6436 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -1.4727 -2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 -2.8152 -0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -3.6677 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -4.4326 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5199 -5.4030 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -4.3179 1.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -4.6554 0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0534 -5.3427 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 -6.6545 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 -6.7616 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 -7.9983 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 -9.1284 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6501 -10.3551 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -9.0352 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -7.8125 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 -3.4471 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 -2.7931 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -2.9371 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -3.4117 0.6653 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1825 -4.8517 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6976 -5.2256 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -5.2881 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -2.9146 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -3.3109 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -2.1708 -1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.9340 -1.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5044 -0.6357 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1131 -1.8621 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -0.4188 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9438 -1.3586 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4759 -2.0970 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5247 -3.3590 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6786 -2.5581 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3656 -2.3205 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8481 -0.4165 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1676 0.1329 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6670 -0.2709 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3761 -0.8092 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7932 1.8913 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1892 1.5926 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0578 2.7131 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0969 1.4809 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 -0.2600 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7144 0.9833 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 2.2388 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 0.8432 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 0.7253 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8398 -0.6786 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 0.6314 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 1.8385 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.3601 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 -1.0617 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 1.5123 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 0.0942 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -0.1421 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -1.3450 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -0.8098 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.9390 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 2.7052 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 3.1592 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 3.9714 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 2.9359 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 5.9179 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 5.2199 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 6.2570 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 6.2362 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 6.7039 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 4.7986 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 6.2436 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 6.7261 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 9.0889 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 7.1212 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 4.7777 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 4.2304 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 3.6786 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3578 2.4433 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3170 3.9782 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5137 2.6744 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 3.9402 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2786 5.7172 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 0.0880 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 -0.9884 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2519 0.1454 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6986 0.6705 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7442 -2.9954 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -3.0836 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -4.3541 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 -2.9844 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -3.8697 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -5.3864 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -4.7186 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -5.6132 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 -5.9215 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7998 -8.0509 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 -10.8808 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -9.9357 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 -7.7586 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.0226 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -2.8773 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -5.4836 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -5.2716 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -4.4385 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -6.1864 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -4.6253 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -6.2613 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -5.5891 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -0.9430 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -1.4423 -3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -0.4184 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 0.3025 -3.3030 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 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 22 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 31 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 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 45 47 2 0 43 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 51 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 68 70 1 0 70 71 2 0 63 72 1 0 72 73 2 0 72 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 75 79 1 0 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 82 18 1 0 71 65 1 0 1 84 1 0 1 85 1 0 1 86 1 0 2 87 1 0 2 88 1 0 3 89 1 0 3 90 1 0 4 91 1 0 4 92 1 0 5 93 1 0 5 94 1 0 6 95 1 0 6 96 1 0 7 97 1 0 7 98 1 0 8 99 1 0 8100 1 0 9101 1 0 9102 1 0 10103 1 0 10104 1 0 11105 1 0 11106 1 0 12107 1 0 12108 1 0 13109 1 0 13110 1 0 14111 1 0 14112 1 0 17113 1 0 18114 1 6 21115 1 0 22116 1 6 23117 1 0 23118 1 0 24119 1 0 24120 1 0 26121 1 0 26122 1 0 30123 1 0 31124 1 1 32125 1 0 32126 1 0 35127 1 0 38128 1 0 39129 1 0 39130 1 0 42131 1 0 43132 1 1 44133 1 0 44134 1 0 46135 1 0 46136 1 0 50137 1 0 51138 1 1 52139 1 0 52140 1 0 55141 1 0 58142 1 0 59143 1 0 59144 1 0 62145 1 0 63146 1 1 64147 1 0 64148 1 0 66149 1 0 67150 1 0 69151 1 0 70152 1 0 71153 1 0 74154 1 0 75155 1 1 76156 1 6 77157 1 0 77158 1 0 77159 1 0 78160 1 0 78161 1 0 78162 1 0 82163 1 6 83164 1 0 83165 1 0 83166 1 0 M END PDB for NP0014399 (Locillomycin 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 15.451 -1.418 -1.290 0.00 0.00 C+0 HETATM 2 C UNK 0 14.209 -2.276 -1.136 0.00 0.00 C+0 HETATM 3 C UNK 0 13.638 -1.980 0.228 0.00 0.00 C+0 HETATM 4 C UNK 0 13.280 -0.528 0.374 0.00 0.00 C+0 HETATM 5 C UNK 0 12.255 -0.153 -0.645 0.00 0.00 C+0 HETATM 6 C UNK 0 11.855 1.306 -0.548 0.00 0.00 C+0 HETATM 7 C UNK 0 11.281 1.607 0.810 0.00 0.00 C+0 HETATM 8 C UNK 0 10.056 0.819 1.146 0.00 0.00 C+0 HETATM 9 C UNK 0 9.008 1.133 0.129 0.00 0.00 C+0 HETATM 10 C UNK 0 7.693 0.416 0.339 0.00 0.00 C+0 HETATM 11 C UNK 0 7.065 0.735 1.650 0.00 0.00 C+0 HETATM 12 C UNK 0 5.760 0.025 1.853 0.00 0.00 C+0 HETATM 13 C UNK 0 4.773 0.416 0.790 0.00 0.00 C+0 HETATM 14 C UNK 0 3.443 -0.241 0.958 0.00 0.00 C+0 HETATM 15 C UNK 0 2.517 0.190 -0.110 0.00 0.00 C+0 HETATM 16 O UNK 0 2.972 0.925 -1.029 0.00 0.00 O+0 HETATM 17 N UNK 0 1.134 -0.210 -0.109 0.00 0.00 N+0 HETATM 18 C UNK 0 0.278 0.249 -1.173 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.864 1.042 -0.662 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.724 0.445 0.079 0.00 0.00 O+0 HETATM 21 N UNK 0 -1.099 2.414 -0.917 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.151 3.490 -0.765 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.087 3.857 0.691 0.00 0.00 C+0 HETATM 24 C UNK 0 0.839 4.969 1.030 0.00 0.00 C+0 HETATM 25 C UNK 0 2.250 4.768 0.721 0.00 0.00 C+0 HETATM 26 N UNK 0 3.171 5.822 0.931 0.00 0.00 N+0 HETATM 27 O UNK 0 2.664 3.684 0.276 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.564 4.618 -1.625 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.202 4.514 -2.847 0.00 0.00 O+0 HETATM 30 N UNK 0 -1.287 5.752 -1.251 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.547 5.806 -0.540 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.422 6.653 0.697 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.019 8.031 0.284 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.856 8.868 -0.164 0.00 0.00 O+0 HETATM 35 O UNK 0 -0.703 8.418 0.386 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.545 6.493 -1.419 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.067 7.314 -2.278 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.941 6.267 -1.327 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.554 4.970 -1.117 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.284 4.964 0.172 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.430 6.096 0.766 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.835 3.846 0.820 0.00 0.00 N+0 HETATM 43 C UNK 0 -7.756 2.868 0.291 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.803 3.479 -0.611 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.620 4.488 0.112 0.00 0.00 C+0 HETATM 46 N UNK 0 -9.466 4.755 1.492 0.00 0.00 N+0 HETATM 47 O UNK 0 -10.494 5.150 -0.500 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.008 1.782 -0.377 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.401 2.116 -1.459 0.00 0.00 O+0 HETATM 50 N UNK 0 -6.880 0.445 0.021 0.00 0.00 N+0 HETATM 51 C UNK 0 -7.896 -0.573 0.137 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.276 -0.126 -0.259 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.169 -1.293 -0.088 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.572 -1.605 1.045 0.00 0.00 O+0 HETATM 55 O UNK 0 -10.547 -2.025 -1.187 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.499 -1.644 -0.823 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.808 -1.473 -2.031 0.00 0.00 O+0 HETATM 58 N UNK 0 -6.802 -2.815 -0.428 0.00 0.00 N+0 HETATM 59 C UNK 0 -7.164 -3.668 0.665 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.065 -4.433 1.287 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.520 -5.403 2.050 0.00 0.00 O+0 HETATM 62 N UNK 0 -4.701 -4.318 1.219 0.00 0.00 N+0 HETATM 63 C UNK 0 -3.675 -4.655 0.277 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.053 -5.343 -0.981 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.716 -6.654 -0.822 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.081 -6.762 -0.863 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.718 -7.998 -0.692 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.981 -9.128 -0.481 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.650 -10.355 -0.313 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.616 -9.035 -0.439 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.998 -7.813 -0.608 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.873 -3.447 -0.032 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.290 -2.793 -1.055 0.00 0.00 O+0 HETATM 74 N UNK 0 -1.745 -2.937 0.638 0.00 0.00 N+0 HETATM 75 C UNK 0 -0.395 -3.412 0.665 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.183 -4.852 0.963 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.698 -5.226 2.346 0.00 0.00 C+0 HETATM 78 C UNK 0 1.261 -5.288 0.928 0.00 0.00 C+0 HETATM 79 C UNK 0 0.432 -2.915 -0.503 0.00 0.00 C+0 HETATM 80 O UNK 0 1.627 -3.311 -0.419 0.00 0.00 O+0 HETATM 81 O UNK 0 -0.110 -2.171 -1.440 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.157 -0.934 -1.991 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.504 -0.636 -2.690 0.00 0.00 C+0 HETATM 84 H UNK 0 16.113 -1.862 -2.037 0.00 0.00 H+0 HETATM 85 H UNK 0 15.116 -0.419 -1.641 0.00 0.00 H+0 HETATM 86 H UNK 0 15.944 -1.359 -0.289 0.00 0.00 H+0 HETATM 87 H UNK 0 13.476 -2.097 -1.927 0.00 0.00 H+0 HETATM 88 H UNK 0 14.525 -3.359 -1.096 0.00 0.00 H+0 HETATM 89 H UNK 0 12.679 -2.558 0.321 0.00 0.00 H+0 HETATM 90 H UNK 0 14.366 -2.321 0.996 0.00 0.00 H+0 HETATM 91 H UNK 0 12.848 -0.417 1.411 0.00 0.00 H+0 HETATM 92 H UNK 0 14.168 0.133 0.372 0.00 0.00 H+0 HETATM 93 H UNK 0 12.667 -0.271 -1.677 0.00 0.00 H+0 HETATM 94 H UNK 0 11.376 -0.809 -0.536 0.00 0.00 H+0 HETATM 95 H UNK 0 12.793 1.891 -0.673 0.00 0.00 H+0 HETATM 96 H UNK 0 11.189 1.593 -1.385 0.00 0.00 H+0 HETATM 97 H UNK 0 11.058 2.713 0.812 0.00 0.00 H+0 HETATM 98 H UNK 0 12.097 1.481 1.551 0.00 0.00 H+0 HETATM 99 H UNK 0 10.307 -0.260 1.094 0.00 0.00 H+0 HETATM 100 H UNK 0 9.714 0.983 2.189 0.00 0.00 H+0 HETATM 101 H UNK 0 8.821 2.239 0.086 0.00 0.00 H+0 HETATM 102 H UNK 0 9.362 0.843 -0.886 0.00 0.00 H+0 HETATM 103 H UNK 0 7.044 0.725 -0.511 0.00 0.00 H+0 HETATM 104 H UNK 0 7.840 -0.679 0.242 0.00 0.00 H+0 HETATM 105 H UNK 0 7.751 0.631 2.512 0.00 0.00 H+0 HETATM 106 H UNK 0 6.814 1.839 1.638 0.00 0.00 H+0 HETATM 107 H UNK 0 5.318 0.360 2.831 0.00 0.00 H+0 HETATM 108 H UNK 0 5.888 -1.062 1.946 0.00 0.00 H+0 HETATM 109 H UNK 0 4.669 1.512 0.719 0.00 0.00 H+0 HETATM 110 H UNK 0 5.152 0.094 -0.224 0.00 0.00 H+0 HETATM 111 H UNK 0 3.006 -0.142 1.967 0.00 0.00 H+0 HETATM 112 H UNK 0 3.603 -1.345 0.802 0.00 0.00 H+0 HETATM 113 H UNK 0 0.823 -0.810 0.676 0.00 0.00 H+0 HETATM 114 H UNK 0 0.887 0.939 -1.814 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.077 2.705 -1.252 0.00 0.00 H+0 HETATM 116 H UNK 0 0.864 3.159 -1.074 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.088 3.971 1.150 0.00 0.00 H+0 HETATM 118 H UNK 0 0.331 2.936 1.204 0.00 0.00 H+0 HETATM 119 H UNK 0 0.434 5.918 0.555 0.00 0.00 H+0 HETATM 120 H UNK 0 0.790 5.220 2.131 0.00 0.00 H+0 HETATM 121 H UNK 0 3.690 6.257 0.112 0.00 0.00 H+0 HETATM 122 H UNK 0 3.403 6.236 1.854 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.885 6.704 -1.510 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.953 4.799 -0.329 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.742 6.244 1.451 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.438 6.726 1.157 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.270 9.089 -0.256 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.559 7.121 -1.421 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.169 4.778 -2.002 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.726 4.230 -1.132 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.546 3.679 1.845 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.358 2.443 1.160 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.317 3.978 -1.453 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.514 2.674 -0.948 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.553 3.940 2.146 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.279 5.717 1.800 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.902 0.088 0.273 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.950 -0.988 1.168 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.252 0.145 -1.314 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.699 0.671 0.392 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.744 -2.995 -1.212 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.959 -3.084 -0.982 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.025 -4.354 0.383 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.662 -2.984 1.416 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.245 -3.870 2.113 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.978 -5.386 0.805 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.525 -4.719 -1.762 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.050 -5.613 -1.470 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.738 -5.922 -1.040 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.800 -8.051 -0.728 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.821 -10.881 -1.161 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.045 -9.936 -0.272 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.909 -7.759 -0.571 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.886 -2.023 1.224 0.00 0.00 H+0 HETATM 155 H UNK 0 0.093 -2.877 1.574 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.693 -5.484 0.179 0.00 0.00 H+0 HETATM 157 H UNK 0 0.135 -5.272 3.066 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.411 -4.439 2.654 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.249 -6.186 2.273 0.00 0.00 H+0 HETATM 160 H UNK 0 1.951 -4.625 1.470 0.00 0.00 H+0 HETATM 161 H UNK 0 1.306 -6.261 1.510 0.00 0.00 H+0 HETATM 162 H UNK 0 1.610 -5.589 -0.087 0.00 0.00 H+0 HETATM 163 H UNK 0 0.544 -0.943 -2.894 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.708 -1.442 -3.407 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.304 -0.418 -1.991 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.374 0.303 -3.303 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 89 90 CONECT 4 3 5 91 92 CONECT 5 4 6 93 94 CONECT 6 5 7 95 96 CONECT 7 6 8 97 98 CONECT 8 7 9 99 100 CONECT 9 8 10 101 102 CONECT 10 9 11 103 104 CONECT 11 10 12 105 106 CONECT 12 11 13 107 108 CONECT 13 12 14 109 110 CONECT 14 13 15 111 112 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 113 CONECT 18 17 19 82 114 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 115 CONECT 22 21 23 28 116 CONECT 23 22 24 117 118 CONECT 24 23 25 119 120 CONECT 25 24 26 27 CONECT 26 25 121 122 CONECT 27 25 CONECT 28 22 29 30 CONECT 29 28 CONECT 30 28 31 123 CONECT 31 30 32 36 124 CONECT 32 31 33 125 126 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 127 CONECT 36 31 37 38 CONECT 37 36 CONECT 38 36 39 128 CONECT 39 38 40 129 130 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 131 CONECT 43 42 44 48 132 CONECT 44 43 45 133 134 CONECT 45 44 46 47 CONECT 46 45 135 136 CONECT 47 45 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 137 CONECT 51 50 52 56 138 CONECT 52 51 53 139 140 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 141 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 142 CONECT 59 58 60 143 144 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 145 CONECT 63 62 64 72 146 CONECT 64 63 65 147 148 CONECT 65 64 66 71 CONECT 66 65 67 149 CONECT 67 66 68 150 CONECT 68 67 69 70 CONECT 69 68 151 CONECT 70 68 71 152 CONECT 71 70 65 153 CONECT 72 63 73 74 CONECT 73 72 CONECT 74 72 75 154 CONECT 75 74 76 79 155 CONECT 76 75 77 78 156 CONECT 77 76 157 158 159 CONECT 78 76 160 161 162 CONECT 79 75 80 81 CONECT 80 79 CONECT 81 79 82 CONECT 82 81 83 18 163 CONECT 83 82 164 165 166 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 6 CONECT 96 6 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 8 CONECT 101 9 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 11 CONECT 107 12 CONECT 108 12 CONECT 109 13 CONECT 110 13 CONECT 111 14 CONECT 112 14 CONECT 113 17 CONECT 114 18 CONECT 115 21 CONECT 116 22 CONECT 117 23 CONECT 118 23 CONECT 119 24 CONECT 120 24 CONECT 121 26 CONECT 122 26 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 32 CONECT 127 35 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 46 CONECT 136 46 CONECT 137 50 CONECT 138 51 CONECT 139 52 CONECT 140 52 CONECT 141 55 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 62 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 66 CONECT 150 67 CONECT 151 69 CONECT 152 70 CONECT 153 71 CONECT 154 74 CONECT 155 75 CONECT 156 76 CONECT 157 77 CONECT 158 77 CONECT 159 77 CONECT 160 78 CONECT 161 78 CONECT 162 78 CONECT 163 82 CONECT 164 83 CONECT 165 83 CONECT 166 83 MASTER 0 0 0 0 0 0 0 0 166 0 334 0 END SMILES for NP0014399 (Locillomycin C)[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])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 NP0014399 (Locillomycin C)InChI=1S/C54H83N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-41(69)64-47-31(4)83-54(82)46(30(2)3)65-52(80)35(24-32-18-20-33(66)21-19-32)59-42(70)28-57-49(77)38(27-45(74)75)63-51(79)36(25-40(56)68)60-43(71)29-58-48(76)37(26-44(72)73)62-50(78)34(61-53(47)81)22-23-39(55)67/h18-21,30-31,34-38,46-47,66H,5-17,22-29H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,77)(H,58,76)(H,59,70)(H,60,71)(H,61,81)(H,62,78)(H,63,79)(H,64,69)(H,65,80)(H,72,73)(H,74,75)/t31-,34+,35-,36-,37-,38-,46-,47-/m0/s1 3D Structure for NP0014399 (Locillomycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H83N11O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1174.3170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1173.59175 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,12S,15S,21S,24R,27S,28S)-24-(2-carbamoylethyl)-15-(carbamoylmethyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-27-pentadecanamido-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,12S,15S,21S,24R,27S,28S)-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-pentadecanamido-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-21-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCC(=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/C54H83N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-41(69)64-47-31(4)83-54(82)46(30(2)3)65-52(80)35(24-32-18-20-33(66)21-19-32)59-42(70)28-57-49(77)38(27-45(74)75)63-51(79)36(25-40(56)68)60-43(71)29-58-48(76)37(26-44(72)73)62-50(78)34(61-53(47)81)22-23-39(55)67/h18-21,30-31,34-38,46-47,66H,5-17,22-29H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,77)(H,58,76)(H,59,70)(H,60,71)(H,61,81)(H,62,78)(H,63,79)(H,64,69)(H,65,80)(H,72,73)(H,74,75)/t31?,34-,35+,36+,37+,38+,46+,47+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RTROBJGJIRFPPO-FICQDJQNSA-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 | NPA024859 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145720664 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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