Showing NP-Card for Locillomycin C (NP0014399)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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. 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. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
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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
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43 48 1 0 0 0 0
48 49 2 0 0 0 0
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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
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56 57 2 0 0 0 0
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59 60 1 0 0 0 0
60 61 2 0 0 0 0
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65 66 2 0 0 0 0
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67 68 2 0 0 0 0
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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
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75 76 1 0 0 0 0
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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
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9102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
11105 1 0 0 0 0
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12107 1 0 0 0 0
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13109 1 0 0 0 0
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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
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32126 1 0 0 0 0
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39130 1 0 0 0 0
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43132 1 1 0 0 0
44133 1 0 0 0 0
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46135 1 0 0 0 0
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50137 1 0 0 0 0
51138 1 1 0 0 0
52139 1 0 0 0 0
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70152 1 0 0 0 0
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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
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-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
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-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
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-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
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-4.0534 -5.3427 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6162 -9.0352 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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-0.1825 -4.8517 0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
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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
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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
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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
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-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
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-9.5533 3.9402 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
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-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
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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
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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
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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 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
> <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
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1.3056 -6.2613 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
