Showing NP-Card for Lysobactin (NP0021040)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:20:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021040 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lysobactin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lysobactin is found in Cytophaga sp. PBJ-5356, Lysobacter and Lysobacter sp. SC 14067 (ATCC 53042). It was first documented in 1988 (PMID: 3209465). Based on a literature review very few articles have been published on (2S)-2-{[(2R)-2-amino-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-15-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-5,8,11,14,17,20,23,26-octahydroxy-6-[(S)-hydroxy(C-hydroxycarbonimidoyl)methyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2-oxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-27-yl]-4-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021040 (Lysobactin)
Mrv1652307042107563D
187188 0 0 0 0 999 V2000
-9.4885 0.4198 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9846 0.4528 0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3794 0.0492 -0.7319 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7781 -1.3292 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 0.4520 -0.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9760 0.0564 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -0.9604 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -0.6803 2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -2.4380 0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6802 -3.1120 1.4207 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7360 -4.5739 1.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8167 -5.4172 0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9342 -6.8057 0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 -7.4755 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 -8.9240 1.4566 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 -6.9462 2.3094 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 -2.7563 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -2.4199 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -2.0120 -2.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -2.4174 -1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2386 -3.7397 -1.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7696 -4.9476 -1.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4794 -5.0420 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -6.1567 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -2.0454 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -1.1457 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -0.1793 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -1.1447 -0.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0295 -2.1410 0.1174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2412 -1.8687 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -2.6641 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9166 -3.3720 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -3.7165 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 0.1814 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 0.8184 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 1.2975 -1.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 1.0474 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2260 1.0158 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 -0.0065 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -0.9177 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5086 -0.2351 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2410 0.7095 -1.0187 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4290 2.0745 -0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2213 2.8768 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3160 2.0739 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 -1.6244 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6495 -2.5017 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3546 -2.0342 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8527 -3.8955 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8488 -4.2696 -1.3473 N 0 0 1 0 0 0 0 0 0 0 0 0
8.9310 -4.8051 0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1395 -6.2497 0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0197 -6.7989 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -6.3675 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 2.3831 1.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6207 3.4021 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 4.1262 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 5.1093 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 5.4181 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5654 4.7231 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 3.7415 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 2.8240 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 3.8095 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 4.7937 2.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 3.9126 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2780 5.1295 -0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3962 4.9564 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 3.9063 1.2235 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 4.9831 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 4.9007 3.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 6.2678 1.3808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2120 7.4587 2.0310 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4279 7.3671 3.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 8.7320 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 9.5906 2.4339 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 9.1197 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 6.4562 1.7531 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 6.1264 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 6.9867 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6439 4.8424 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7882 4.1183 0.8096 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0409 4.0751 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0648 4.1608 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1878 3.9400 -1.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6497 4.1050 -1.7119 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2610 5.3502 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4416 3.0305 -1.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5398 2.8288 -1.9411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 1.7946 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 1.9986 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8130 0.4329 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9409 1.3145 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9461 -0.4541 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 -0.3020 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6728 1.4515 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 0.7216 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -1.8026 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 -1.9830 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3471 -1.2815 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 -0.2905 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 0.7663 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -2.7127 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 -2.6507 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6542 -2.7875 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 -4.8395 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -4.9444 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 -5.3107 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6429 -5.1396 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 -9.3295 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1627 -9.5428 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3693 -6.8914 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5086 -6.6133 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0422 -3.3351 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -1.6699 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -3.7952 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -3.7815 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -5.1196 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4899 -4.6284 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 -6.1398 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -4.6828 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -7.0563 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -6.2964 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -6.0073 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -2.4735 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.6330 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -3.0582 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -2.1336 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 -1.8628 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -3.8348 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -2.6514 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -4.1821 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -4.4569 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -3.2973 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 -4.2659 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 0.8837 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 0.2050 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5078 1.7813 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1406 -0.2325 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2685 0.2808 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7526 0.8161 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5261 2.6171 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5421 3.8277 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1373 2.2516 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6421 2.9818 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2641 1.5331 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5648 3.1310 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7549 1.6942 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -1.9564 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8246 -3.9149 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8779 -4.1180 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9628 -3.7033 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0040 -4.7308 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8023 -4.4945 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1692 -6.8469 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9185 -7.9028 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1866 -6.6251 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 -6.3702 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1312 -5.5047 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3041 -6.3976 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 -7.2714 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 2.1244 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 3.9004 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 5.6696 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2498 6.1993 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 4.9866 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 3.1868 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 3.0429 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 5.0821 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4498 6.0634 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 5.8560 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 2.9502 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 6.3744 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 7.4481 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 8.1131 3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 9.2270 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 10.6064 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 6.8779 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 4.2744 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7872 5.0746 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 3.6430 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 4.9221 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6954 4.2091 -2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9537 5.8340 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4826 6.0254 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8908 5.0503 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9991 3.1630 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7343 2.8550 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 3 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
28 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
37 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
55 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
71 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 5 1 0 0 0 0
61 56 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
2 95 1 0 0 0 0
3 96 1 6 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
5100 1 6 0 0 0
6101 1 0 0 0 0
9102 1 1 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
15109 1 0 0 0 0
15110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 0 0 0 0
20114 1 6 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 1 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
23120 1 0 0 0 0
24121 1 0 0 0 0
24122 1 0 0 0 0
24123 1 0 0 0 0
25124 1 0 0 0 0
28125 1 6 0 0 0
29126 1 1 0 0 0
30127 1 0 0 0 0
31128 1 6 0 0 0
32129 1 0 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 0 0 0 0
33133 1 0 0 0 0
33134 1 0 0 0 0
34135 1 0 0 0 0
37136 1 1 0 0 0
38137 1 0 0 0 0
41138 1 1 0 0 0
42139 1 0 0 0 0
42140 1 0 0 0 0
43141 1 1 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
44144 1 0 0 0 0
45145 1 0 0 0 0
45146 1 0 0 0 0
45147 1 0 0 0 0
46148 1 0 0 0 0
49149 1 6 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
51152 1 0 0 0 0
51153 1 0 0 0 0
52154 1 1 0 0 0
53155 1 0 0 0 0
53156 1 0 0 0 0
53157 1 0 0 0 0
54158 1 0 0 0 0
54159 1 0 0 0 0
54160 1 0 0 0 0
55161 1 1 0 0 0
57162 1 0 0 0 0
58163 1 0 0 0 0
59164 1 0 0 0 0
60165 1 0 0 0 0
61166 1 0 0 0 0
65167 1 6 0 0 0
66168 1 0 0 0 0
66169 1 0 0 0 0
67170 1 0 0 0 0
68171 1 0 0 0 0
71172 1 6 0 0 0
72173 1 1 0 0 0
73174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
77177 1 0 0 0 0
80178 1 0 0 0 0
80179 1 0 0 0 0
81180 1 0 0 0 0
84181 1 6 0 0 0
85182 1 6 0 0 0
86183 1 0 0 0 0
86184 1 0 0 0 0
86185 1 0 0 0 0
87186 1 0 0 0 0
88187 1 0 0 0 0
M END
3D MOL for NP0021040 (Lysobactin)
RDKit 3D
187188 0 0 0 0 0 0 0 0999 V2000
-9.4885 0.4198 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9846 0.4528 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3794 0.0492 -0.7319 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7781 -1.3292 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 0.4520 -0.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9760 0.0564 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -0.9604 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -0.6803 2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -2.4380 0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6802 -3.1120 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7360 -4.5739 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8167 -5.4172 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9342 -6.8057 0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 -7.4755 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 -8.9240 1.4566 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 -6.9462 2.3094 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 -2.7563 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -2.4199 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -2.0120 -2.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -2.4174 -1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2386 -3.7397 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -4.9476 -1.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4794 -5.0420 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -6.1567 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -2.0454 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -1.1457 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -0.1793 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -1.1447 -0.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0295 -2.1410 0.1174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2412 -1.8687 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -2.6641 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9166 -3.3720 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -3.7165 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 0.1814 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 0.8184 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 1.2975 -1.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 1.0474 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2260 1.0158 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 -0.0065 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -0.9177 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5086 -0.2351 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2410 0.7095 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4290 2.0745 -0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2213 2.8768 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3160 2.0739 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 -1.6244 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6495 -2.5017 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3546 -2.0342 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8527 -3.8955 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8488 -4.2696 -1.3473 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9310 -4.8051 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1395 -6.2497 0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0197 -6.7989 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -6.3675 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 2.3831 1.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6207 3.4021 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 4.1262 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 5.1093 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 5.4181 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5654 4.7231 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 3.7415 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 2.8240 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 3.8095 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 4.7937 2.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 3.9126 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2780 5.1295 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 4.9564 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 3.9063 1.2235 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 4.9831 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 4.9007 3.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 6.2678 1.3808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2120 7.4587 2.0310 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4279 7.3671 3.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 8.7320 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 9.5906 2.4339 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 9.1197 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 6.4562 1.7531 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 6.1264 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 6.9867 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6439 4.8424 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7882 4.1183 0.8096 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0409 4.0751 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0648 4.1608 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1878 3.9400 -1.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6497 4.1050 -1.7119 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2610 5.3502 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4416 3.0305 -1.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5398 2.8288 -1.9411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 1.7946 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 1.9986 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8130 0.4329 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9409 1.3145 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9461 -0.4541 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 -0.3020 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6728 1.4515 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 0.7216 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -1.8026 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 -1.9830 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3471 -1.2815 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 -0.2905 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 0.7663 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -2.7127 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 -2.6507 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6542 -2.7875 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 -4.8395 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -4.9444 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 -5.3107 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6429 -5.1396 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 -9.3295 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1627 -9.5428 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3693 -6.8914 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5086 -6.6133 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0422 -3.3351 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -1.6699 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -3.7952 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -3.7815 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -5.1196 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4899 -4.6284 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 -6.1398 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -4.6828 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -7.0563 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -6.2964 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -6.0073 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -2.4735 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.6330 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -3.0582 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -2.1336 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 -1.8628 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -3.8348 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -2.6514 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -4.1821 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -4.4569 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -3.2973 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 -4.2659 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 0.8837 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 0.2050 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5078 1.7813 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1406 -0.2325 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2685 0.2808 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7526 0.8161 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5261 2.6171 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5421 3.8277 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1373 2.2516 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6421 2.9818 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2641 1.5331 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5648 3.1310 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7549 1.6942 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -1.9564 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8246 -3.9149 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8779 -4.1180 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9628 -3.7033 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0040 -4.7308 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8023 -4.4945 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1692 -6.8469 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9185 -7.9028 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1866 -6.6251 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 -6.3702 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1312 -5.5047 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3041 -6.3976 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 -7.2714 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 2.1244 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 3.9004 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 5.6696 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2498 6.1993 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 4.9866 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 3.1868 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 3.0429 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 5.0821 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4498 6.0634 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 5.8560 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 2.9502 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 6.3744 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 7.4481 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 8.1131 3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 9.2270 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 10.6064 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 6.8779 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 4.2744 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7872 5.0746 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 3.6430 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 4.9221 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6954 4.2091 -2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9537 5.8340 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4826 6.0254 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8908 5.0503 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9991 3.1630 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7343 2.8550 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 3
14 15 1 0
14 16 1 0
9 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
20 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
28 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
41 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
37 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
55 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 2 0
71 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
85 87 1 0
84 88 1 0
88 89 1 0
89 90 2 0
89 5 1 0
61 56 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
2 95 1 0
3 96 1 6
4 97 1 0
4 98 1 0
4 99 1 0
5100 1 6
6101 1 0
9102 1 1
10103 1 0
10104 1 0
11105 1 0
11106 1 0
12107 1 0
12108 1 0
15109 1 0
15110 1 0
16111 1 0
16112 1 0
17113 1 0
20114 1 6
21115 1 0
21116 1 0
22117 1 1
23118 1 0
23119 1 0
23120 1 0
24121 1 0
24122 1 0
24123 1 0
25124 1 0
28125 1 6
29126 1 1
30127 1 0
31128 1 6
32129 1 0
32130 1 0
32131 1 0
33132 1 0
33133 1 0
33134 1 0
34135 1 0
37136 1 1
38137 1 0
41138 1 1
42139 1 0
42140 1 0
43141 1 1
44142 1 0
44143 1 0
44144 1 0
45145 1 0
45146 1 0
45147 1 0
46148 1 0
49149 1 6
50150 1 0
50151 1 0
51152 1 0
51153 1 0
52154 1 1
53155 1 0
53156 1 0
53157 1 0
54158 1 0
54159 1 0
54160 1 0
55161 1 1
57162 1 0
58163 1 0
59164 1 0
60165 1 0
61166 1 0
65167 1 6
66168 1 0
66169 1 0
67170 1 0
68171 1 0
71172 1 6
72173 1 1
73174 1 0
75175 1 0
75176 1 0
77177 1 0
80178 1 0
80179 1 0
81180 1 0
84181 1 6
85182 1 6
86183 1 0
86184 1 0
86185 1 0
87186 1 0
88187 1 0
M END
3D SDF for NP0021040 (Lysobactin)
Mrv1652307042107563D
187188 0 0 0 0 999 V2000
-9.4885 0.4198 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9846 0.4528 0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3794 0.0492 -0.7319 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7781 -1.3292 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 0.4520 -0.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9760 0.0564 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -0.9604 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -0.6803 2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -2.4380 0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6802 -3.1120 1.4207 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7360 -4.5739 1.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8167 -5.4172 0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9342 -6.8057 0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 -7.4755 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 -8.9240 1.4566 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 -6.9462 2.3094 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 -2.7563 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -2.4199 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -2.0120 -2.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -2.4174 -1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2386 -3.7397 -1.8605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7696 -4.9476 -1.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4794 -5.0420 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -6.1567 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -2.0454 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -1.1457 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -0.1793 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -1.1447 -0.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0295 -2.1410 0.1174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2412 -1.8687 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -2.6641 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9166 -3.3720 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -3.7165 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 0.1814 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 0.8184 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 1.2975 -1.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 1.0474 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2260 1.0158 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 -0.0065 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -0.9177 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5086 -0.2351 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2410 0.7095 -1.0187 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4290 2.0745 -0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2213 2.8768 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3160 2.0739 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 -1.6244 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6495 -2.5017 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3546 -2.0342 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8527 -3.8955 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8488 -4.2696 -1.3473 N 0 0 1 0 0 0 0 0 0 0 0 0
8.9310 -4.8051 0.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1395 -6.2497 0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0197 -6.7989 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -6.3675 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 2.3831 1.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6207 3.4021 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 4.1262 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 5.1093 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 5.4181 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5654 4.7231 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 3.7415 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 2.8240 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 3.8095 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 4.7937 2.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 3.9126 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2780 5.1295 -0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3962 4.9564 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 3.9063 1.2235 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 4.9831 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 4.9007 3.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 6.2678 1.3808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2120 7.4587 2.0310 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4279 7.3671 3.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 8.7320 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 9.5906 2.4339 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 9.1197 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 6.4562 1.7531 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 6.1264 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 6.9867 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6439 4.8424 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7882 4.1183 0.8096 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0409 4.0751 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0648 4.1608 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1878 3.9400 -1.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6497 4.1050 -1.7119 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2610 5.3502 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4416 3.0305 -1.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5398 2.8288 -1.9411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 1.7946 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 1.9986 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8130 0.4329 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9409 1.3145 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9461 -0.4541 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7498 -0.3020 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6728 1.4515 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 0.7216 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -1.8026 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 -1.9830 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3471 -1.2815 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6937 -0.2905 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 0.7663 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -2.7127 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 -2.6507 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6542 -2.7875 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 -4.8395 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -4.9444 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 -5.3107 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6429 -5.1396 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 -9.3295 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1627 -9.5428 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3693 -6.8914 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5086 -6.6133 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0422 -3.3351 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -1.6699 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -3.7952 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -3.7815 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -5.1196 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4899 -4.6284 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 -6.1398 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -4.6828 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -7.0563 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -6.2964 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -6.0073 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -2.4735 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.6330 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -3.0582 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -2.1336 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 -1.8628 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -3.8348 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -2.6514 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -4.1821 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -4.4569 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -3.2973 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 -4.2659 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 0.8837 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 0.2050 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5078 1.7813 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1406 -0.2325 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2685 0.2808 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7526 0.8161 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5261 2.6171 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5421 3.8277 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1373 2.2516 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6421 2.9818 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2641 1.5331 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5648 3.1310 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7549 1.6942 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -1.9564 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8246 -3.9149 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8779 -4.1180 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9628 -3.7033 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0040 -4.7308 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8023 -4.4945 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1692 -6.8469 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9185 -7.9028 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1866 -6.6251 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 -6.3702 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1312 -5.5047 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3041 -6.3976 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9860 -7.2714 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 2.1244 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 3.9004 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 5.6696 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2498 6.1993 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 4.9866 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6463 3.1868 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 3.0429 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 5.0821 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4498 6.0634 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 5.8560 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 2.9502 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 6.3744 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 7.4481 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 8.1131 3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 9.2270 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 10.6064 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 6.8779 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6971 4.2744 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7872 5.0746 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 3.6430 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 4.9221 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6954 4.2091 -2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9537 5.8340 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4826 6.0254 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8908 5.0503 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9991 3.1630 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7343 2.8550 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 3 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
28 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
37 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
55 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
71 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 5 1 0 0 0 0
61 56 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
2 95 1 0 0 0 0
3 96 1 6 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
5100 1 6 0 0 0
6101 1 0 0 0 0
9102 1 1 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
15109 1 0 0 0 0
15110 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 0 0 0 0
20114 1 6 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 1 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
23120 1 0 0 0 0
24121 1 0 0 0 0
24122 1 0 0 0 0
24123 1 0 0 0 0
25124 1 0 0 0 0
28125 1 6 0 0 0
29126 1 1 0 0 0
30127 1 0 0 0 0
31128 1 6 0 0 0
32129 1 0 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 0 0 0 0
33133 1 0 0 0 0
33134 1 0 0 0 0
34135 1 0 0 0 0
37136 1 1 0 0 0
38137 1 0 0 0 0
41138 1 1 0 0 0
42139 1 0 0 0 0
42140 1 0 0 0 0
43141 1 1 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
44144 1 0 0 0 0
45145 1 0 0 0 0
45146 1 0 0 0 0
45147 1 0 0 0 0
46148 1 0 0 0 0
49149 1 6 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
51152 1 0 0 0 0
51153 1 0 0 0 0
52154 1 1 0 0 0
53155 1 0 0 0 0
53156 1 0 0 0 0
53157 1 0 0 0 0
54158 1 0 0 0 0
54159 1 0 0 0 0
54160 1 0 0 0 0
55161 1 1 0 0 0
57162 1 0 0 0 0
58163 1 0 0 0 0
59164 1 0 0 0 0
60165 1 0 0 0 0
61166 1 0 0 0 0
65167 1 6 0 0 0
66168 1 0 0 0 0
66169 1 0 0 0 0
67170 1 0 0 0 0
68171 1 0 0 0 0
71172 1 6 0 0 0
72173 1 1 0 0 0
73174 1 0 0 0 0
75175 1 0 0 0 0
75176 1 0 0 0 0
77177 1 0 0 0 0
80178 1 0 0 0 0
80179 1 0 0 0 0
81180 1 0 0 0 0
84181 1 6 0 0 0
85182 1 6 0 0 0
86183 1 0 0 0 0
86184 1 0 0 0 0
86185 1 0 0 0 0
87186 1 0 0 0 0
88187 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021040
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31-,33+,34+,35-,36-,37-,39-,40-,41-,42-,43-,44+,45-,46+/m0/s1
> <INCHI_KEY>
KQMKBWMQSNKASI-AVSFGBOWSA-N
> <FORMULA>
C58H97N15O17
> <MOLECULAR_WEIGHT>
1276.502
> <EXACT_MASS>
1275.718686723
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
134.85495193521643
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-15-[(2S)-butan-2-yl]-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-5.010179968739581
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.447165891016962
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.588756992997801
> <JCHEM_PKA_STRONGEST_BASIC>
11.101619159611102
> <JCHEM_POLAR_SURFACE_AREA>
531.7299999999999
> <JCHEM_REFRACTIVITY>
320.7222000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.81e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-15-[(2S)-butan-2-yl]-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021040 (Lysobactin)
RDKit 3D
187188 0 0 0 0 0 0 0 0999 V2000
-9.4885 0.4198 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9846 0.4528 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3794 0.0492 -0.7319 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7781 -1.3292 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 0.4520 -0.9641 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9760 0.0564 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -0.9604 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -0.6803 2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -2.4380 0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6802 -3.1120 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7360 -4.5739 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8167 -5.4172 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9342 -6.8057 0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6148 -7.4755 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4275 -8.9240 1.4566 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 -6.9462 2.3094 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 -2.7563 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -2.4199 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -2.0120 -2.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -2.4174 -1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2386 -3.7397 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -4.9476 -1.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4794 -5.0420 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -6.1567 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -2.0454 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -1.1457 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -0.1793 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -1.1447 -0.6330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0295 -2.1410 0.1174 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2412 -1.8687 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -2.6641 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9166 -3.3720 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -3.7165 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 0.1814 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 0.8184 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 1.2975 -1.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 1.0474 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021040 (Lysobactin)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 -9.489 0.420 0.450 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.985 0.453 0.594 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.379 0.049 -0.732 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.778 -1.329 -1.186 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.980 0.452 -0.964 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.976 0.056 -0.014 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.841 -0.960 0.878 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.952 -0.680 2.136 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.570 -2.438 0.711 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.680 -3.112 1.421 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.736 -4.574 1.534 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.817 -5.417 0.315 0.00 0.00 C+0 HETATM 13 N UNK 0 -5.934 -6.806 0.642 0.00 0.00 N+0 HETATM 14 C UNK 0 -6.615 -7.476 1.422 0.00 0.00 C+0 HETATM 15 N UNK 0 -6.428 -8.924 1.457 0.00 0.00 N+0 HETATM 16 N UNK 0 -7.587 -6.946 2.309 0.00 0.00 N+0 HETATM 17 N UNK 0 -4.282 -2.756 -0.638 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.201 -2.420 -1.457 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.605 -2.012 -2.641 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.761 -2.417 -1.314 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.239 -3.740 -1.861 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.770 -4.948 -1.176 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.479 -5.042 0.283 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.094 -6.157 -1.845 0.00 0.00 C+0 HETATM 25 N UNK 0 -1.161 -2.045 -0.095 0.00 0.00 N+0 HETATM 26 C UNK 0 -0.112 -1.146 0.081 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.224 -0.179 0.938 0.00 0.00 O+0 HETATM 28 C UNK 0 1.221 -1.145 -0.633 0.00 0.00 C+0 HETATM 29 C UNK 0 2.030 -2.141 0.117 0.00 0.00 C+0 HETATM 30 O UNK 0 2.241 -1.869 1.453 0.00 0.00 O+0 HETATM 31 C UNK 0 3.242 -2.664 -0.594 0.00 0.00 C+0 HETATM 32 C UNK 0 2.917 -3.372 -1.888 0.00 0.00 C+0 HETATM 33 C UNK 0 3.886 -3.716 0.313 0.00 0.00 C+0 HETATM 34 N UNK 0 1.675 0.181 -0.753 0.00 0.00 N+0 HETATM 35 C UNK 0 2.931 0.818 -0.740 0.00 0.00 C+0 HETATM 36 O UNK 0 3.416 1.298 -1.845 0.00 0.00 O+0 HETATM 37 C UNK 0 3.848 1.047 0.408 0.00 0.00 C+0 HETATM 38 N UNK 0 5.226 1.016 -0.098 0.00 0.00 N+0 HETATM 39 C UNK 0 6.132 -0.007 0.228 0.00 0.00 C+0 HETATM 40 O UNK 0 5.632 -0.918 1.010 0.00 0.00 O+0 HETATM 41 C UNK 0 7.509 -0.235 -0.148 0.00 0.00 C+0 HETATM 42 C UNK 0 8.241 0.710 -1.019 0.00 0.00 C+0 HETATM 43 C UNK 0 8.429 2.075 -0.463 0.00 0.00 C+0 HETATM 44 C UNK 0 9.221 2.877 -1.513 0.00 0.00 C+0 HETATM 45 C UNK 0 9.316 2.074 0.775 0.00 0.00 C+0 HETATM 46 N UNK 0 7.707 -1.624 -0.549 0.00 0.00 N+0 HETATM 47 C UNK 0 8.649 -2.502 0.044 0.00 0.00 C+0 HETATM 48 O UNK 0 9.355 -2.034 0.984 0.00 0.00 O+0 HETATM 49 C UNK 0 8.853 -3.896 -0.368 0.00 0.00 C+0 HETATM 50 N UNK 0 7.849 -4.270 -1.347 0.00 0.00 N+0 HETATM 51 C UNK 0 8.931 -4.805 0.808 0.00 0.00 C+0 HETATM 52 C UNK 0 9.139 -6.250 0.430 0.00 0.00 C+0 HETATM 53 C UNK 0 8.020 -6.799 -0.430 0.00 0.00 C+0 HETATM 54 C UNK 0 10.467 -6.367 -0.321 0.00 0.00 C+0 HETATM 55 C UNK 0 3.574 2.383 1.112 0.00 0.00 C+0 HETATM 56 C UNK 0 4.621 3.402 0.816 0.00 0.00 C+0 HETATM 57 C UNK 0 4.625 4.126 -0.361 0.00 0.00 C+0 HETATM 58 C UNK 0 5.545 5.109 -0.639 0.00 0.00 C+0 HETATM 59 C UNK 0 6.528 5.418 0.275 0.00 0.00 C+0 HETATM 60 C UNK 0 6.565 4.723 1.459 0.00 0.00 C+0 HETATM 61 C UNK 0 5.625 3.741 1.706 0.00 0.00 C+0 HETATM 62 O UNK 0 2.293 2.824 0.980 0.00 0.00 O+0 HETATM 63 C UNK 0 1.456 3.809 1.179 0.00 0.00 C+0 HETATM 64 O UNK 0 1.419 4.794 2.003 0.00 0.00 O+0 HETATM 65 C UNK 0 0.209 3.913 0.297 0.00 0.00 C+0 HETATM 66 C UNK 0 0.278 5.130 -0.579 0.00 0.00 C+0 HETATM 67 O UNK 0 1.396 4.956 -1.423 0.00 0.00 O+0 HETATM 68 N UNK 0 -0.898 3.906 1.224 0.00 0.00 N+0 HETATM 69 C UNK 0 -1.449 4.983 1.936 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.570 4.901 3.211 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.939 6.268 1.381 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.212 7.459 2.031 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.428 7.367 3.406 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.773 8.732 1.524 0.00 0.00 C+0 HETATM 75 N UNK 0 -2.446 9.591 2.434 0.00 0.00 N+0 HETATM 76 O UNK 0 -1.701 9.120 0.333 0.00 0.00 O+0 HETATM 77 N UNK 0 -3.345 6.456 1.753 0.00 0.00 N+0 HETATM 78 C UNK 0 -4.453 6.126 0.979 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.395 6.987 0.869 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.644 4.842 0.258 0.00 0.00 C+0 HETATM 81 N UNK 0 -5.788 4.118 0.810 0.00 0.00 N+0 HETATM 82 C UNK 0 -7.041 4.075 0.137 0.00 0.00 C+0 HETATM 83 O UNK 0 -8.065 4.161 0.858 0.00 0.00 O+0 HETATM 84 C UNK 0 -7.188 3.940 -1.304 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.650 4.105 -1.712 0.00 0.00 C+0 HETATM 86 C UNK 0 -9.261 5.350 -1.155 0.00 0.00 C+0 HETATM 87 O UNK 0 -9.442 3.030 -1.411 0.00 0.00 O+0 HETATM 88 N UNK 0 -6.540 2.829 -1.941 0.00 0.00 N+0 HETATM 89 C UNK 0 -5.734 1.795 -1.544 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.442 1.999 -1.702 0.00 0.00 O+0 HETATM 91 H UNK 0 -9.813 0.433 -0.608 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.941 1.315 0.943 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.946 -0.454 0.997 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.750 -0.302 1.386 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.673 1.452 0.845 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.975 0.722 -1.478 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.389 -1.803 -0.383 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.898 -1.983 -1.325 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.347 -1.282 -2.148 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.694 -0.291 -1.863 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.127 0.766 -0.002 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.658 -2.713 1.330 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.671 -2.651 2.473 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.654 -2.788 0.942 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.658 -4.840 2.163 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.857 -4.944 2.156 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.880 -5.311 -0.323 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.643 -5.140 -0.369 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.550 -9.329 1.096 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.163 -9.543 1.842 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.369 -6.891 3.339 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.509 -6.613 1.965 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.042 -3.335 -1.123 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.361 -1.670 -2.088 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.157 -3.795 -1.930 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.625 -3.781 -2.921 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.852 -5.120 -1.371 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.490 -4.628 0.519 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.395 -6.140 0.543 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.303 -4.683 0.933 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.734 -7.056 -1.679 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.076 -6.296 -1.450 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.049 -6.007 -2.933 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.498 -2.474 0.821 0.00 0.00 H+0 HETATM 125 H UNK 0 0.984 -1.633 -1.616 0.00 0.00 H+0 HETATM 126 H UNK 0 1.338 -3.058 0.161 0.00 0.00 H+0 HETATM 127 H UNK 0 1.483 -2.134 2.022 0.00 0.00 H+0 HETATM 128 H UNK 0 3.952 -1.863 -0.881 0.00 0.00 H+0 HETATM 129 H UNK 0 3.836 -3.835 -2.309 0.00 0.00 H+0 HETATM 130 H UNK 0 2.451 -2.651 -2.565 0.00 0.00 H+0 HETATM 131 H UNK 0 2.166 -4.182 -1.687 0.00 0.00 H+0 HETATM 132 H UNK 0 3.050 -4.457 0.494 0.00 0.00 H+0 HETATM 133 H UNK 0 4.268 -3.297 1.246 0.00 0.00 H+0 HETATM 134 H UNK 0 4.609 -4.266 -0.309 0.00 0.00 H+0 HETATM 135 H UNK 0 0.867 0.884 -0.916 0.00 0.00 H+0 HETATM 136 H UNK 0 3.807 0.205 1.123 0.00 0.00 H+0 HETATM 137 H UNK 0 5.508 1.781 -0.732 0.00 0.00 H+0 HETATM 138 H UNK 0 8.141 -0.233 0.866 0.00 0.00 H+0 HETATM 139 H UNK 0 9.268 0.281 -1.174 0.00 0.00 H+0 HETATM 140 H UNK 0 7.753 0.816 -2.016 0.00 0.00 H+0 HETATM 141 H UNK 0 7.526 2.617 -0.202 0.00 0.00 H+0 HETATM 142 H UNK 0 9.542 3.828 -1.057 0.00 0.00 H+0 HETATM 143 H UNK 0 10.137 2.252 -1.694 0.00 0.00 H+0 HETATM 144 H UNK 0 8.642 2.982 -2.441 0.00 0.00 H+0 HETATM 145 H UNK 0 10.264 1.533 0.618 0.00 0.00 H+0 HETATM 146 H UNK 0 9.565 3.131 0.997 0.00 0.00 H+0 HETATM 147 H UNK 0 8.755 1.694 1.659 0.00 0.00 H+0 HETATM 148 H UNK 0 7.093 -1.956 -1.326 0.00 0.00 H+0 HETATM 149 H UNK 0 9.825 -3.915 -0.942 0.00 0.00 H+0 HETATM 150 H UNK 0 6.878 -4.118 -0.970 0.00 0.00 H+0 HETATM 151 H UNK 0 7.963 -3.703 -2.220 0.00 0.00 H+0 HETATM 152 H UNK 0 8.004 -4.731 1.411 0.00 0.00 H+0 HETATM 153 H UNK 0 9.802 -4.495 1.422 0.00 0.00 H+0 HETATM 154 H UNK 0 9.169 -6.847 1.353 0.00 0.00 H+0 HETATM 155 H UNK 0 7.918 -7.903 -0.301 0.00 0.00 H+0 HETATM 156 H UNK 0 8.187 -6.625 -1.505 0.00 0.00 H+0 HETATM 157 H UNK 0 7.052 -6.370 -0.125 0.00 0.00 H+0 HETATM 158 H UNK 0 11.131 -5.505 -0.129 0.00 0.00 H+0 HETATM 159 H UNK 0 10.304 -6.398 -1.417 0.00 0.00 H+0 HETATM 160 H UNK 0 10.986 -7.271 0.041 0.00 0.00 H+0 HETATM 161 H UNK 0 3.754 2.124 2.204 0.00 0.00 H+0 HETATM 162 H UNK 0 3.870 3.900 -1.084 0.00 0.00 H+0 HETATM 163 H UNK 0 5.528 5.670 -1.566 0.00 0.00 H+0 HETATM 164 H UNK 0 7.250 6.199 0.056 0.00 0.00 H+0 HETATM 165 H UNK 0 7.349 4.987 2.156 0.00 0.00 H+0 HETATM 166 H UNK 0 5.646 3.187 2.640 0.00 0.00 H+0 HETATM 167 H UNK 0 0.132 3.043 -0.351 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.591 5.082 -1.250 0.00 0.00 H+0 HETATM 169 H UNK 0 0.450 6.063 -0.053 0.00 0.00 H+0 HETATM 170 H UNK 0 1.768 5.856 -1.680 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.351 2.950 1.395 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.858 6.374 0.303 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.132 7.448 1.794 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.905 8.113 3.819 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.200 9.227 3.087 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.235 10.606 2.500 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.499 6.878 2.717 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.697 4.274 0.340 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.787 5.075 -0.816 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.617 3.643 1.724 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.740 4.922 -1.722 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.695 4.209 -2.842 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.954 5.834 -1.871 0.00 0.00 H+0 HETATM 184 H UNK 0 -8.483 6.025 -0.794 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.891 5.050 -0.266 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.999 3.163 -0.592 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.734 2.855 -3.018 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 5 96 CONECT 4 3 97 98 99 CONECT 5 3 6 89 100 CONECT 6 5 7 101 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 102 CONECT 10 9 11 103 104 CONECT 11 10 12 105 106 CONECT 12 11 13 107 108 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 109 110 CONECT 16 14 111 112 CONECT 17 9 18 113 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 25 114 CONECT 21 20 22 115 116 CONECT 22 21 23 24 117 CONECT 23 22 118 119 120 CONECT 24 22 121 122 123 CONECT 25 20 26 124 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 125 CONECT 29 28 30 31 126 CONECT 30 29 127 CONECT 31 29 32 33 128 CONECT 32 31 129 130 131 CONECT 33 31 132 133 134 CONECT 34 28 35 135 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 55 136 CONECT 38 37 39 137 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 46 138 CONECT 42 41 43 139 140 CONECT 43 42 44 45 141 CONECT 44 43 142 143 144 CONECT 45 43 145 146 147 CONECT 46 41 47 148 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 149 CONECT 50 49 150 151 CONECT 51 49 52 152 153 CONECT 52 51 53 54 154 CONECT 53 52 155 156 157 CONECT 54 52 158 159 160 CONECT 55 37 56 62 161 CONECT 56 55 57 61 CONECT 57 56 58 162 CONECT 58 57 59 163 CONECT 59 58 60 164 CONECT 60 59 61 165 CONECT 61 60 56 166 CONECT 62 55 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 68 167 CONECT 66 65 67 168 169 CONECT 67 66 170 CONECT 68 65 69 171 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 77 172 CONECT 72 71 73 74 173 CONECT 73 72 174 CONECT 74 72 75 76 CONECT 75 74 175 176 CONECT 76 74 CONECT 77 71 78 177 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 178 179 CONECT 81 80 82 180 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 88 181 CONECT 85 84 86 87 182 CONECT 86 85 183 184 185 CONECT 87 85 186 CONECT 88 84 89 187 CONECT 89 88 90 5 CONECT 90 89 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 6 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 11 CONECT 107 12 CONECT 108 12 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 20 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 23 CONECT 121 24 CONECT 122 24 CONECT 123 24 CONECT 124 25 CONECT 125 28 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 32 CONECT 130 32 CONECT 131 32 CONECT 132 33 CONECT 133 33 CONECT 134 33 CONECT 135 34 CONECT 136 37 CONECT 137 38 CONECT 138 41 CONECT 139 42 CONECT 140 42 CONECT 141 43 CONECT 142 44 CONECT 143 44 CONECT 144 44 CONECT 145 45 CONECT 146 45 CONECT 147 45 CONECT 148 46 CONECT 149 49 CONECT 150 50 CONECT 151 50 CONECT 152 51 CONECT 153 51 CONECT 154 52 CONECT 155 53 CONECT 156 53 CONECT 157 53 CONECT 158 54 CONECT 159 54 CONECT 160 54 CONECT 161 55 CONECT 162 57 CONECT 163 58 CONECT 164 59 CONECT 165 60 CONECT 166 61 CONECT 167 65 CONECT 168 66 CONECT 169 66 CONECT 170 67 CONECT 171 68 CONECT 172 71 CONECT 173 72 CONECT 174 73 CONECT 175 75 CONECT 176 75 CONECT 177 77 CONECT 178 80 CONECT 179 80 CONECT 180 81 CONECT 181 84 CONECT 182 85 CONECT 183 86 CONECT 184 86 CONECT 185 86 CONECT 186 87 CONECT 187 88 MASTER 0 0 0 0 0 0 0 0 187 0 376 0 END SMILES for NP0021040 (Lysobactin)[H]OC([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[H] INCHI for NP0021040 (Lysobactin)InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31-,33+,34+,35-,36-,37-,39-,40-,41-,42-,43-,44+,45-,46+/m0/s1 3D Structure for NP0021040 (Lysobactin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H97N15O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1276.5020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1275.71869 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-15-[(2S)-butan-2-yl]-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-15-[(2S)-butan-2-yl]-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)[C@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)[C@H](C)O)[C@H](O)C(N)=O)C1=CC=CC=C1)[C@H](O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31-,33+,34+,35-,36-,37-,39-,40-,41-,42-,43-,44+,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KQMKBWMQSNKASI-AVSFGBOWSA-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 | NPA017094 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9868564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11693839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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