Showing NP-Card for Xenoamicin C (NP0012219)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:40:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:11:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012219 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Xenoamicin C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Xenoamicin C is found in Xenorhabdus and Xenorhabdus doucetiae. It was first documented in 2013 (PMID: 24203528). Based on a literature review very few articles have been published on (2S,3R)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-13-[(2R)-butan-2-yl]-1,8,11,14,17,20-hexahydroxy-6,19-dimethyl-4,24-dioxo-3,10,16-tris(propan-2-yl)-3H,4H,6H,7H,10H,13H,16H,19H,22H,23H,24H,26H,27H,28H,28aH-pyrrolo[2,1-f]1-oxa-4,7,11,14,17,20,23-heptaazacyclohexacosan-7-yl]-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-butanoylpyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-3-methylpentanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012219 (Xenoamicin C)Mrv1652307012121593D 204206 0 0 0 0 999 V2000 -0.1815 -2.6997 -5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -2.9181 -4.7237 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2785 -2.2103 -5.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1212 -0.7538 -5.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.1672 -4.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.0652 -6.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -0.4161 -6.9952 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2128 0.6611 -6.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4028 1.9470 -6.6122 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0133 1.5048 -6.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0536 1.9646 -7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 1.1498 -8.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 3.2489 -7.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 3.8640 -8.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6185 5.3260 -8.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 3.3704 -7.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.6035 -8.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.8610 -6.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 3.6495 -5.6609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3036 4.4857 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 5.6885 -4.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 3.9392 -3.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 4.8365 -1.9595 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7142 4.8858 -1.8061 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1167 5.8214 -0.8412 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4646 7.2819 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 5.7418 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 4.1335 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 3.8571 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 3.7803 0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 3.1333 1.5282 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6554 2.4934 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 2.7162 1.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 1.7127 3.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 1.0471 4.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7500 -0.3696 3.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -0.5973 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -1.4973 4.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -2.1615 5.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5966 -2.4321 6.9302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4823 -3.1448 7.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -1.1954 7.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -1.5399 5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -0.5235 6.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 -1.9601 5.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -2.1693 3.9924 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7143 -1.7902 3.7091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0414 -2.0524 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 -0.4655 4.1535 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1409 -0.1476 5.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -3.6141 3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 -4.3928 4.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -4.1791 2.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -4.3824 2.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0470 -5.9223 2.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5035 -6.5599 3.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -6.4404 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -3.7690 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.5305 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -3.4473 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -4.2739 0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3076 -4.3727 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -3.7936 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -4.7133 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -2.5058 -0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.2625 0.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2676 -0.3573 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5646 -0.9532 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -2.2110 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -0.2331 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 -0.4414 0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6685 0.9503 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5796 1.8750 0.8641 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5133 0.9394 1.4182 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8554 0.6916 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0940 0.4669 3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 0.6879 3.9099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 -0.0120 3.9714 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0020 -1.3857 4.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6181 -1.2634 5.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -2.1977 3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 0.7206 4.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.2046 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.8615 4.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.5827 3.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6635 3.0418 4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 2.3024 1.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8891 1.2926 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 3.0476 1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4659 2.2441 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 2.2088 -5.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8435 1.2354 -6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 2.1644 -4.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -1.9749 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -3.6852 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -2.5089 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -3.9960 -4.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -2.6096 -3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -2.6260 -6.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -2.4424 -4.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -1.3550 -6.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 -0.5071 -8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 0.5273 -5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 0.6790 -7.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 2.5794 -5.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 2.4621 -7.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.9204 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 3.8741 -6.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 3.3776 -9.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 5.6979 -8.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 5.8179 -7.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 5.7016 -9.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 4.5443 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 3.9498 -6.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 2.9750 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 5.8248 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 5.0935 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 3.8583 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 5.6944 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 7.6210 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 7.2801 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 7.9494 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 4.6619 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 6.3136 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 6.2172 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 3.9781 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 4.0252 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.5692 3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 1.3112 5.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -2.0073 4.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -3.2132 5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1013 6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.4180 8.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -3.6612 8.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -3.9325 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -1.4422 8.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -0.4310 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.8423 8.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 -2.1678 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -1.5354 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 -2.5561 4.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 -2.3906 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5019 -1.1348 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8426 -2.8350 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 -0.3056 3.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 0.3102 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 0.1534 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6435 -0.9113 6.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 0.7987 5.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -4.5750 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -4.0929 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -6.2389 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -6.6540 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -5.9212 4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -7.5523 3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -6.5665 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -7.4663 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -5.8384 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -2.4749 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -5.3514 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -5.3239 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -3.5751 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -4.2336 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -2.3958 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -0.6378 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -1.3933 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 0.6305 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.2223 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -1.0671 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 -0.9425 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0776 1.2312 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 0.9815 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 2.4743 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 2.4785 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 1.4118 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 1.2574 4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.0988 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -1.9293 4.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.9526 6.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -0.5965 5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -2.2703 6.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -1.9110 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -2.2281 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -3.2515 4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 1.3351 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 3.5412 4.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 3.6448 3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 3.1268 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 1.5886 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 1.2430 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 0.2232 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 1.4387 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 4.0643 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 3.2301 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 2.3883 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 1.1975 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 2.6466 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.8566 -4.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.6991 -6.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.5552 -7.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.3661 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 1.7995 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 1.3875 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 3.1543 -4.3431 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 2 0 0 0 0 4 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 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 1 0 0 0 0 23 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 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 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 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 54 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 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 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 78 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 31 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 19 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 10 6 1 0 0 0 0 85 35 1 0 0 0 0 74 70 1 0 0 0 0 1 94 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 2 97 1 0 0 0 0 2 98 1 0 0 0 0 3 99 1 0 0 0 0 3100 1 0 0 0 0 7101 1 0 0 0 0 7102 1 0 0 0 0 8103 1 0 0 0 0 8104 1 0 0 0 0 9105 1 0 0 0 0 9106 1 0 0 0 0 10107 1 1 0 0 0 13108 1 0 0 0 0 14109 1 6 0 0 0 15110 1 0 0 0 0 15111 1 0 0 0 0 15112 1 0 0 0 0 18113 1 0 0 0 0 19114 1 6 0 0 0 22115 1 0 0 0 0 23116 1 6 0 0 0 24117 1 0 0 0 0 24118 1 0 0 0 0 25119 1 1 0 0 0 26120 1 0 0 0 0 26121 1 0 0 0 0 26122 1 0 0 0 0 27123 1 0 0 0 0 27124 1 0 0 0 0 27125 1 0 0 0 0 30126 1 0 0 0 0 31127 1 1 0 0 0 34128 1 0 0 0 0 35129 1 1 0 0 0 38130 1 0 0 0 0 39131 1 6 0 0 0 40132 1 6 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 41135 1 0 0 0 0 42136 1 0 0 0 0 42137 1 0 0 0 0 42138 1 0 0 0 0 45139 1 0 0 0 0 46140 1 6 0 0 0 47141 1 1 0 0 0 48142 1 0 0 0 0 48143 1 0 0 0 0 48144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 50147 1 0 0 0 0 50148 1 0 0 0 0 50149 1 0 0 0 0 53150 1 0 0 0 0 54151 1 1 0 0 0 55152 1 6 0 0 0 56153 1 0 0 0 0 56154 1 0 0 0 0 56155 1 0 0 0 0 57156 1 0 0 0 0 57157 1 0 0 0 0 57158 1 0 0 0 0 60159 1 0 0 0 0 61160 1 6 0 0 0 62161 1 0 0 0 0 62162 1 0 0 0 0 62163 1 0 0 0 0 65164 1 0 0 0 0 66165 1 0 0 0 0 66166 1 0 0 0 0 67167 1 0 0 0 0 67168 1 0 0 0 0 71169 1 0 0 0 0 71170 1 0 0 0 0 72171 1 0 0 0 0 72172 1 0 0 0 0 73173 1 0 0 0 0 73174 1 0 0 0 0 74175 1 1 0 0 0 77176 1 0 0 0 0 78177 1 6 0 0 0 79178 1 1 0 0 0 80179 1 0 0 0 0 80180 1 0 0 0 0 80181 1 0 0 0 0 81182 1 0 0 0 0 81183 1 0 0 0 0 81184 1 0 0 0 0 85185 1 6 0 0 0 86186 1 0 0 0 0 86187 1 0 0 0 0 86188 1 0 0 0 0 87189 1 1 0 0 0 88190 1 0 0 0 0 88191 1 0 0 0 0 88192 1 0 0 0 0 89193 1 0 0 0 0 89194 1 0 0 0 0 90195 1 0 0 0 0 90196 1 0 0 0 0 90197 1 0 0 0 0 91198 1 1 0 0 0 92199 1 0 0 0 0 92200 1 0 0 0 0 92201 1 0 0 0 0 93202 1 0 0 0 0 93203 1 0 0 0 0 93204 1 0 0 0 0 M END 3D MOL for NP0012219 (Xenoamicin C)RDKit 3D 204206 0 0 0 0 0 0 0 0999 V2000 -0.1815 -2.6997 -5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -2.9181 -4.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -2.2103 -5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -0.7538 -5.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.1672 -4.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.0652 -6.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -0.4161 -6.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 0.6611 -6.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 1.9470 -6.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 1.5048 -6.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0536 1.9646 -7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 1.1498 -8.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 3.2489 -7.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 3.8640 -8.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6185 5.3260 -8.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 3.3704 -7.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.6035 -8.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.8610 -6.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 3.6495 -5.6609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3036 4.4857 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 5.6885 -4.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 3.9392 -3.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 4.8365 -1.9595 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7142 4.8858 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 5.8214 -0.8412 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4646 7.2819 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 5.7418 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 4.1335 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 3.8571 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 3.7803 0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 3.1333 1.5282 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6554 2.4934 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 2.7162 1.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 1.7127 3.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 1.0471 4.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7500 -0.3696 3.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -0.5973 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -1.4973 4.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -2.1615 5.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5966 -2.4321 6.9302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4823 -3.1448 7.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -1.1954 7.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -1.5399 5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -0.5235 6.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 -1.9601 5.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -2.1693 3.9924 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7143 -1.7902 3.7091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0414 -2.0524 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 -0.4655 4.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 -0.1476 5.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -3.6141 3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 -4.3928 4.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -4.1791 2.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -4.3824 2.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0470 -5.9223 2.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5035 -6.5599 3.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -6.4404 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -3.7690 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.5305 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -3.4473 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -4.2739 0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3076 -4.3727 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -3.7936 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -4.7133 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -2.5058 -0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.2625 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -0.3573 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -0.9532 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -2.2110 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -0.2331 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 -0.4414 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 0.9503 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 1.8750 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 0.9394 1.4182 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8554 0.6916 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0940 0.4669 3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 0.6879 3.9099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 -0.0120 3.9714 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0020 -1.3857 4.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6181 -1.2634 5.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -2.1977 3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 0.7206 4.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.2046 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.8615 4.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.5827 3.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6635 3.0418 4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 2.3024 1.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8891 1.2926 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 3.0476 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 2.2441 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 2.2088 -5.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8435 1.2354 -6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 2.1644 -4.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -1.9749 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -3.6852 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -2.5089 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -3.9960 -4.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -2.6096 -3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -2.6260 -6.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -2.4424 -4.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -1.3550 -6.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 -0.5071 -8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 0.5273 -5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 0.6790 -7.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 2.5794 -5.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 2.4621 -7.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.9204 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 3.8741 -6.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 3.3776 -9.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 5.6979 -8.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 5.8179 -7.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 5.7016 -9.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 4.5443 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 3.9498 -6.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 2.9750 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 5.8248 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 5.0935 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 3.8583 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 5.6944 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 7.6210 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 7.2801 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 7.9494 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 4.6619 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 6.3136 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 6.2172 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 3.9781 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 4.0252 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.5692 3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 1.3112 5.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -2.0073 4.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -3.2132 5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1013 6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.4180 8.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -3.6612 8.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -3.9325 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -1.4422 8.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -0.4310 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.8423 8.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 -2.1678 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -1.5354 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 -2.5561 4.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 -2.3906 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5019 -1.1348 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8426 -2.8350 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 -0.3056 3.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 0.3102 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 0.1534 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6435 -0.9113 6.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 0.7987 5.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -4.5750 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -4.0929 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -6.2389 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -6.6540 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -5.9212 4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -7.5523 3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -6.5665 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -7.4663 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -5.8384 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -2.4749 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -5.3514 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -5.3239 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -3.5751 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -4.2336 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -2.3958 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -0.6378 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -1.3933 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 0.6305 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.2223 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -1.0671 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 -0.9425 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0776 1.2312 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 0.9815 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 2.4743 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 2.4785 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 1.4118 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 1.2574 4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.0988 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -1.9293 4.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.9526 6.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -0.5965 5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -2.2703 6.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -1.9110 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -2.2281 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -3.2515 4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 1.3351 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 3.5412 4.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 3.6448 3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 3.1268 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 1.5886 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 1.2430 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 0.2232 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 1.4387 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 4.0643 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 3.2301 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 2.3883 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 1.1975 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 2.6466 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.8566 -4.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.6991 -6.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.5552 -7.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.3661 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 1.7995 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 1.3875 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 3.1543 -4.3431 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 2 0 4 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 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 23 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 39 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 46 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 54 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 78 82 1 0 82 83 2 0 82 84 1 0 84 85 1 0 85 86 1 0 31 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 19 91 1 0 91 92 1 0 91 93 1 0 10 6 1 0 85 35 1 0 74 70 1 0 1 94 1 0 1 95 1 0 1 96 1 0 2 97 1 0 2 98 1 0 3 99 1 0 3100 1 0 7101 1 0 7102 1 0 8103 1 0 8104 1 0 9105 1 0 9106 1 0 10107 1 1 13108 1 0 14109 1 6 15110 1 0 15111 1 0 15112 1 0 18113 1 0 19114 1 6 22115 1 0 23116 1 6 24117 1 0 24118 1 0 25119 1 1 26120 1 0 26121 1 0 26122 1 0 27123 1 0 27124 1 0 27125 1 0 30126 1 0 31127 1 1 34128 1 0 35129 1 1 38130 1 0 39131 1 6 40132 1 6 41133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 42138 1 0 45139 1 0 46140 1 6 47141 1 1 48142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 50149 1 0 53150 1 0 54151 1 1 55152 1 6 56153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 57158 1 0 60159 1 0 61160 1 6 62161 1 0 62162 1 0 62163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 71169 1 0 71170 1 0 72171 1 0 72172 1 0 73173 1 0 73174 1 0 74175 1 1 77176 1 0 78177 1 6 79178 1 1 80179 1 0 80180 1 0 80181 1 0 81182 1 0 81183 1 0 81184 1 0 85185 1 6 86186 1 0 86187 1 0 86188 1 0 87189 1 1 88190 1 0 88191 1 0 88192 1 0 89193 1 0 89194 1 0 90195 1 0 90196 1 0 90197 1 0 91198 1 1 92199 1 0 92200 1 0 92201 1 0 93202 1 0 93203 1 0 93204 1 0 M END 3D SDF for NP0012219 (Xenoamicin C)Mrv1652307012121593D 204206 0 0 0 0 999 V2000 -0.1815 -2.6997 -5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -2.9181 -4.7237 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2785 -2.2103 -5.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1212 -0.7538 -5.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.1672 -4.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.0652 -6.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -0.4161 -6.9952 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2128 0.6611 -6.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4028 1.9470 -6.6122 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0133 1.5048 -6.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0536 1.9646 -7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 1.1498 -8.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 3.2489 -7.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 3.8640 -8.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6185 5.3260 -8.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 3.3704 -7.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.6035 -8.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.8610 -6.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 3.6495 -5.6609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3036 4.4857 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 5.6885 -4.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 3.9392 -3.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 4.8365 -1.9595 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7142 4.8858 -1.8061 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1167 5.8214 -0.8412 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4646 7.2819 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 5.7418 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 4.1335 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 3.8571 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 3.7803 0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 3.1333 1.5282 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6554 2.4934 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 2.7162 1.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 1.7127 3.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 1.0471 4.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7500 -0.3696 3.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -0.5973 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -1.4973 4.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -2.1615 5.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5966 -2.4321 6.9302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4823 -3.1448 7.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -1.1954 7.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -1.5399 5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -0.5235 6.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 -1.9601 5.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -2.1693 3.9924 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7143 -1.7902 3.7091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0414 -2.0524 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 -0.4655 4.1535 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1409 -0.1476 5.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -3.6141 3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 -4.3928 4.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -4.1791 2.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -4.3824 2.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0470 -5.9223 2.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5035 -6.5599 3.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -6.4404 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -3.7690 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.5305 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -3.4473 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -4.2739 0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3076 -4.3727 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -3.7936 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -4.7133 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -2.5058 -0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.2625 0.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2676 -0.3573 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5646 -0.9532 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -2.2110 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -0.2331 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 -0.4414 0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6685 0.9503 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5796 1.8750 0.8641 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5133 0.9394 1.4182 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8554 0.6916 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0940 0.4669 3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 0.6879 3.9099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 -0.0120 3.9714 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0020 -1.3857 4.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6181 -1.2634 5.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -2.1977 3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 0.7206 4.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.2046 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.8615 4.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.5827 3.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6635 3.0418 4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 2.3024 1.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8891 1.2926 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 3.0476 1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4659 2.2441 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 2.2088 -5.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8435 1.2354 -6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 2.1644 -4.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -1.9749 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -3.6852 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -2.5089 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -3.9960 -4.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -2.6096 -3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -2.6260 -6.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -2.4424 -4.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -1.3550 -6.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 -0.5071 -8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 0.5273 -5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 0.6790 -7.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 2.5794 -5.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 2.4621 -7.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.9204 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 3.8741 -6.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 3.3776 -9.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 5.6979 -8.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 5.8179 -7.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 5.7016 -9.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 4.5443 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 3.9498 -6.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 2.9750 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 5.8248 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 5.0935 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 3.8583 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 5.6944 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 7.6210 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 7.2801 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 7.9494 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 4.6619 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 6.3136 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 6.2172 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 3.9781 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 4.0252 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.5692 3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 1.3112 5.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -2.0073 4.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -3.2132 5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1013 6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.4180 8.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -3.6612 8.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -3.9325 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -1.4422 8.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -0.4310 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.8423 8.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 -2.1678 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -1.5354 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 -2.5561 4.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 -2.3906 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5019 -1.1348 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8426 -2.8350 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 -0.3056 3.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 0.3102 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 0.1534 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6435 -0.9113 6.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 0.7987 5.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -4.5750 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -4.0929 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -6.2389 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -6.6540 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -5.9212 4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -7.5523 3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -6.5665 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -7.4663 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -5.8384 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -2.4749 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -5.3514 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -5.3239 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -3.5751 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -4.2336 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -2.3958 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -0.6378 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -1.3933 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 0.6305 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.2223 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -1.0671 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 -0.9425 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0776 1.2312 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 0.9815 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 2.4743 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 2.4785 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 1.4118 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 1.2574 4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.0988 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -1.9293 4.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.9526 6.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -0.5965 5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -2.2703 6.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -1.9110 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -2.2281 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -3.2515 4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 1.3351 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 3.5412 4.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 3.6448 3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 3.1268 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 1.5886 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 1.2430 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 0.2232 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 1.4387 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 4.0643 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 3.2301 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 2.3883 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 1.1975 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 2.6466 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.8566 -4.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.6991 -6.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.5552 -7.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.3661 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 1.7995 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 1.3875 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 3.1543 -4.3431 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 2 0 0 0 0 4 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 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 1 0 0 0 0 23 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 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 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 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 54 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 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 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 78 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 31 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 19 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 10 6 1 0 0 0 0 85 35 1 0 0 0 0 74 70 1 0 0 0 0 1 94 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 2 97 1 0 0 0 0 2 98 1 0 0 0 0 3 99 1 0 0 0 0 3100 1 0 0 0 0 7101 1 0 0 0 0 7102 1 0 0 0 0 8103 1 0 0 0 0 8104 1 0 0 0 0 9105 1 0 0 0 0 9106 1 0 0 0 0 10107 1 1 0 0 0 13108 1 0 0 0 0 14109 1 6 0 0 0 15110 1 0 0 0 0 15111 1 0 0 0 0 15112 1 0 0 0 0 18113 1 0 0 0 0 19114 1 6 0 0 0 22115 1 0 0 0 0 23116 1 6 0 0 0 24117 1 0 0 0 0 24118 1 0 0 0 0 25119 1 1 0 0 0 26120 1 0 0 0 0 26121 1 0 0 0 0 26122 1 0 0 0 0 27123 1 0 0 0 0 27124 1 0 0 0 0 27125 1 0 0 0 0 30126 1 0 0 0 0 31127 1 1 0 0 0 34128 1 0 0 0 0 35129 1 1 0 0 0 38130 1 0 0 0 0 39131 1 6 0 0 0 40132 1 6 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 41135 1 0 0 0 0 42136 1 0 0 0 0 42137 1 0 0 0 0 42138 1 0 0 0 0 45139 1 0 0 0 0 46140 1 6 0 0 0 47141 1 1 0 0 0 48142 1 0 0 0 0 48143 1 0 0 0 0 48144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 50147 1 0 0 0 0 50148 1 0 0 0 0 50149 1 0 0 0 0 53150 1 0 0 0 0 54151 1 1 0 0 0 55152 1 6 0 0 0 56153 1 0 0 0 0 56154 1 0 0 0 0 56155 1 0 0 0 0 57156 1 0 0 0 0 57157 1 0 0 0 0 57158 1 0 0 0 0 60159 1 0 0 0 0 61160 1 6 0 0 0 62161 1 0 0 0 0 62162 1 0 0 0 0 62163 1 0 0 0 0 65164 1 0 0 0 0 66165 1 0 0 0 0 66166 1 0 0 0 0 67167 1 0 0 0 0 67168 1 0 0 0 0 71169 1 0 0 0 0 71170 1 0 0 0 0 72171 1 0 0 0 0 72172 1 0 0 0 0 73173 1 0 0 0 0 73174 1 0 0 0 0 74175 1 1 0 0 0 77176 1 0 0 0 0 78177 1 6 0 0 0 79178 1 1 0 0 0 80179 1 0 0 0 0 80180 1 0 0 0 0 80181 1 0 0 0 0 81182 1 0 0 0 0 81183 1 0 0 0 0 81184 1 0 0 0 0 85185 1 6 0 0 0 86186 1 0 0 0 0 86187 1 0 0 0 0 86188 1 0 0 0 0 87189 1 1 0 0 0 88190 1 0 0 0 0 88191 1 0 0 0 0 88192 1 0 0 0 0 89193 1 0 0 0 0 89194 1 0 0 0 0 90195 1 0 0 0 0 90196 1 0 0 0 0 90197 1 0 0 0 0 91198 1 1 0 0 0 92199 1 0 0 0 0 92200 1 0 0 0 0 92201 1 0 0 0 0 93202 1 0 0 0 0 93203 1 0 0 0 0 93204 1 0 0 0 0 M END > <DATABASE_ID> NP0012219 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)[C@@]1([H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C65H111N13O15/c1-19-24-45(79)77-29-22-25-43(77)57(84)67-40(17)55(82)70-48(34(8)9)60(87)69-42(31-32(4)5)56(83)74-51(37(14)20-2)63(90)76-53-41(18)93-65(92)50(36(12)13)73-58(85)44-26-23-30-78(44)46(80)27-28-66-54(81)39(16)68-59(86)47(33(6)7)71-62(89)52(38(15)21-3)75-61(88)49(35(10)11)72-64(53)91/h32-44,47-53H,19-31H2,1-18H3,(H,66,81)(H,67,84)(H,68,86)(H,69,87)(H,70,82)(H,71,89)(H,72,91)(H,73,85)(H,74,83)(H,75,88)(H,76,90)/t37-,38-,39-,40-,41-,42-,43+,44-,47+,48+,49+,50+,51+,52-,53-/m1/s1 > <INCHI_KEY> RCNSZSLZDQBOEM-YXEJCLQBSA-N > <FORMULA> C65H111N13O15 > <MOLECULAR_WEIGHT> 1314.679 > <EXACT_MASS> 1313.832259926 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 204 > <JCHEM_AVERAGE_POLARIZABILITY> 140.7246397317278 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-13-[(2R)-butan-2-yl]-6,19-dimethyl-1,4,8,11,14,17,20,24-octaoxo-3,10,16-tris(propan-2-yl)-hexacosahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,11,14,17,20,23-heptaazacyclohexacosan-7-yl]-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamide > <ALOGPS_LOGP> 2.83 > <JCHEM_LOGP> 1.6629464786666683 > <ALOGPS_LOGS> -4.33 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.68762909462759 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.314038890702443 > <JCHEM_POLAR_SURFACE_AREA> 387.0199999999999 > <JCHEM_REFRACTIVITY> 341.641 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.11e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-13-[(2R)-butan-2-yl]-3,10,16-triisopropyl-6,19-dimethyl-1,4,8,11,14,17,20,24-octaoxo-octadecahydro-2H-pyrrolo[2,1-f]1-oxa-4,7,11,14,17,20,23-heptaazacyclohexacosan-7-yl]-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012219 (Xenoamicin C)RDKit 3D 204206 0 0 0 0 0 0 0 0999 V2000 -0.1815 -2.6997 -5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -2.9181 -4.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -2.2103 -5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -0.7538 -5.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -0.1672 -4.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.0652 -6.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -0.4161 -6.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 0.6611 -6.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 1.9470 -6.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 1.5048 -6.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0536 1.9646 -7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 1.1498 -8.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 3.2489 -7.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 3.8640 -8.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6185 5.3260 -8.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 3.3704 -7.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.6035 -8.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.8610 -6.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 3.6495 -5.6609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3036 4.4857 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 5.6885 -4.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 3.9392 -3.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 4.8365 -1.9595 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7142 4.8858 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 5.8214 -0.8412 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4646 7.2819 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 5.7418 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 4.1335 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 3.8571 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 3.7803 0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 3.1333 1.5282 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6554 2.4934 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 2.7162 1.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 1.7127 3.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 1.0471 4.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7500 -0.3696 3.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -0.5973 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -1.4973 4.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -2.1615 5.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5966 -2.4321 6.9302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4823 -3.1448 7.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -1.1954 7.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -1.5399 5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -0.5235 6.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 -1.9601 5.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -2.1693 3.9924 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7143 -1.7902 3.7091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0414 -2.0524 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 -0.4655 4.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 -0.1476 5.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -3.6141 3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 -4.3928 4.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -4.1791 2.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -4.3824 2.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0470 -5.9223 2.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5035 -6.5599 3.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -6.4404 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -3.7690 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.5305 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -3.4473 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -4.2739 0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3076 -4.3727 2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -3.7936 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -4.7133 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -2.5058 -0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.2625 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -0.3573 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -0.9532 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -2.2110 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -0.2331 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 -0.4414 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 0.9503 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 1.8750 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 0.9394 1.4182 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8554 0.6916 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0940 0.4669 3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 0.6879 3.9099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 -0.0120 3.9714 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0020 -1.3857 4.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6181 -1.2634 5.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -2.1977 3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 0.7206 4.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.2046 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.8615 4.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.5827 3.9508 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6635 3.0418 4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 2.3024 1.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8891 1.2926 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 3.0476 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 2.2441 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 2.2088 -5.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8435 1.2354 -6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 2.1644 -4.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -1.9749 -6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -3.6852 -5.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -2.5089 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -3.9960 -4.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -2.6096 -3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -2.6260 -6.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -2.4424 -4.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -1.3550 -6.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 -0.5071 -8.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 0.5273 -5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 0.6790 -7.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 2.5794 -5.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 2.4621 -7.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.9204 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 3.8741 -6.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 3.3776 -9.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 5.6979 -8.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 5.8179 -7.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 5.7016 -9.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 4.5443 -5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 3.9498 -6.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 2.9750 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 5.8248 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 5.0935 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 3.8583 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 5.6944 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 7.6210 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 7.2801 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 7.9494 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 4.6619 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 6.3136 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 6.2172 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 3.9781 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 4.0252 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.5692 3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 1.3112 5.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -2.0073 4.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -3.2132 5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 -3.1013 6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.4180 8.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -3.6612 8.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -3.9325 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -1.4422 8.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -0.4310 6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.8423 8.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 -2.1678 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -1.5354 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 -2.5561 4.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 -2.3906 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5019 -1.1348 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8426 -2.8350 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 -0.3056 3.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 0.3102 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 0.1534 5.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6435 -0.9113 6.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 0.7987 5.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -4.5750 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -4.0929 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -6.2389 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -6.6540 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -5.9212 4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -7.5523 3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -6.5665 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -7.4663 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -5.8384 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -2.4749 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -5.3514 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -5.3239 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -3.5751 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -4.2336 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -2.3958 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -0.6378 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -1.3933 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 0.6305 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.2223 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -1.0671 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 -0.9425 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0776 1.2312 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 0.9815 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 2.4743 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 2.4785 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 1.4118 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 1.2574 4.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.0988 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -1.9293 4.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.9526 6.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -0.5965 5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -2.2703 6.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -1.9110 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -2.2281 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -3.2515 4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 1.3351 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 3.5412 4.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 3.6448 3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 3.1268 5.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 1.5886 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 1.2430 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 0.2232 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 1.4387 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 4.0643 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 3.2301 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 2.3883 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 1.1975 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 2.6466 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.8566 -4.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.6991 -6.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.5552 -7.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.3661 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 1.7995 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 1.3875 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 3.1543 -4.3431 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 2 0 4 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 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 23 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 39 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 46 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 54 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 78 82 1 0 82 83 2 0 82 84 1 0 84 85 1 0 85 86 1 0 31 87 1 0 87 88 1 0 87 89 1 0 89 90 1 0 19 91 1 0 91 92 1 0 91 93 1 0 10 6 1 0 85 35 1 0 74 70 1 0 1 94 1 0 1 95 1 0 1 96 1 0 2 97 1 0 2 98 1 0 3 99 1 0 3100 1 0 7101 1 0 7102 1 0 8103 1 0 8104 1 0 9105 1 0 9106 1 0 10107 1 1 13108 1 0 14109 1 6 15110 1 0 15111 1 0 15112 1 0 18113 1 0 19114 1 6 22115 1 0 23116 1 6 24117 1 0 24118 1 0 25119 1 1 26120 1 0 26121 1 0 26122 1 0 27123 1 0 27124 1 0 27125 1 0 30126 1 0 31127 1 1 34128 1 0 35129 1 1 38130 1 0 39131 1 6 40132 1 6 41133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 42138 1 0 45139 1 0 46140 1 6 47141 1 1 48142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 50149 1 0 53150 1 0 54151 1 1 55152 1 6 56153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 57158 1 0 60159 1 0 61160 1 6 62161 1 0 62162 1 0 62163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 71169 1 0 71170 1 0 72171 1 0 72172 1 0 73173 1 0 73174 1 0 74175 1 1 77176 1 0 78177 1 6 79178 1 1 80179 1 0 80180 1 0 80181 1 0 81182 1 0 81183 1 0 81184 1 0 85185 1 6 86186 1 0 86187 1 0 86188 1 0 87189 1 1 88190 1 0 88191 1 0 88192 1 0 89193 1 0 89194 1 0 90195 1 0 90196 1 0 90197 1 0 91198 1 1 92199 1 0 92200 1 0 92201 1 0 93202 1 0 93203 1 0 93204 1 0 M END PDB for NP0012219 (Xenoamicin C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.182 -2.700 -5.203 0.00 0.00 C+0 HETATM 2 C UNK 0 1.211 -2.918 -4.724 0.00 0.00 C+0 HETATM 3 C UNK 0 2.279 -2.210 -5.523 0.00 0.00 C+0 HETATM 4 C UNK 0 2.121 -0.754 -5.531 0.00 0.00 C+0 HETATM 5 O UNK 0 1.165 -0.167 -4.919 0.00 0.00 O+0 HETATM 6 N UNK 0 3.040 0.065 -6.225 0.00 0.00 N+0 HETATM 7 C UNK 0 4.168 -0.416 -6.995 0.00 0.00 C+0 HETATM 8 C UNK 0 5.213 0.661 -6.738 0.00 0.00 C+0 HETATM 9 C UNK 0 4.403 1.947 -6.612 0.00 0.00 C+0 HETATM 10 C UNK 0 3.013 1.505 -6.240 0.00 0.00 C+0 HETATM 11 C UNK 0 2.054 1.965 -7.297 0.00 0.00 C+0 HETATM 12 O UNK 0 1.759 1.150 -8.203 0.00 0.00 O+0 HETATM 13 N UNK 0 1.521 3.249 -7.236 0.00 0.00 N+0 HETATM 14 C UNK 0 0.586 3.864 -8.108 0.00 0.00 C+0 HETATM 15 C UNK 0 0.619 5.326 -8.270 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.820 3.370 -7.654 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.385 2.603 -8.389 0.00 0.00 O+0 HETATM 18 N UNK 0 -1.245 3.861 -6.439 0.00 0.00 N+0 HETATM 19 C UNK 0 -2.453 3.650 -5.661 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.304 4.486 -4.434 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.016 5.689 -4.574 0.00 0.00 O+0 HETATM 22 N UNK 0 -2.448 3.939 -3.154 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.192 4.837 -1.960 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.714 4.886 -1.806 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.117 5.821 -0.841 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.465 7.282 -1.206 0.00 0.00 C+0 HETATM 27 C UNK 0 1.416 5.742 -1.075 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.927 4.133 -0.846 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.149 3.857 -1.027 0.00 0.00 O+0 HETATM 30 N UNK 0 -2.291 3.780 0.335 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.740 3.133 1.528 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.655 2.493 2.281 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.481 2.716 1.790 0.00 0.00 O+0 HETATM 34 N UNK 0 -1.824 1.713 3.413 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.846 1.047 4.228 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.750 -0.370 3.895 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.911 -0.597 2.622 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.517 -1.497 4.692 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.369 -2.162 5.638 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.597 -2.432 6.930 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.482 -3.145 7.938 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.016 -1.195 7.526 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.670 -1.540 5.888 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.656 -0.524 6.649 0.00 0.00 O+0 HETATM 45 N UNK 0 -3.924 -1.960 5.372 0.00 0.00 N+0 HETATM 46 C UNK 0 -4.268 -2.169 3.992 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.714 -1.790 3.709 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.041 -2.052 2.244 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.165 -0.466 4.154 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.141 -0.148 5.610 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.206 -3.614 3.583 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.851 -4.393 4.376 0.00 0.00 O+0 HETATM 53 N UNK 0 -3.564 -4.179 2.489 0.00 0.00 N+0 HETATM 54 C UNK 0 -2.155 -4.382 2.219 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.047 -5.922 2.085 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.503 -6.560 3.394 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.901 -6.440 0.976 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.715 -3.769 0.932 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.663 -3.531 0.103 0.00 0.00 O+0 HETATM 60 N UNK 0 -0.395 -3.447 0.579 0.00 0.00 N+0 HETATM 61 C UNK 0 0.776 -4.274 0.689 0.00 0.00 C+0 HETATM 62 C UNK 0 1.308 -4.373 2.117 0.00 0.00 C+0 HETATM 63 C UNK 0 1.918 -3.794 -0.132 0.00 0.00 C+0 HETATM 64 O UNK 0 2.760 -4.713 -0.444 0.00 0.00 O+0 HETATM 65 N UNK 0 2.162 -2.506 -0.583 0.00 0.00 N+0 HETATM 66 C UNK 0 2.091 -1.262 0.147 0.00 0.00 C+0 HETATM 67 C UNK 0 3.268 -0.357 -0.267 0.00 0.00 C+0 HETATM 68 C UNK 0 4.565 -0.953 0.087 0.00 0.00 C+0 HETATM 69 O UNK 0 4.665 -2.211 -0.085 0.00 0.00 O+0 HETATM 70 N UNK 0 5.670 -0.233 0.592 0.00 0.00 N+0 HETATM 71 C UNK 0 7.111 -0.441 0.450 0.00 0.00 C+0 HETATM 72 C UNK 0 7.668 0.950 0.426 0.00 0.00 C+0 HETATM 73 C UNK 0 6.580 1.875 0.864 0.00 0.00 C+0 HETATM 74 C UNK 0 5.513 0.939 1.418 0.00 0.00 C+0 HETATM 75 C UNK 0 5.855 0.692 2.842 0.00 0.00 C+0 HETATM 76 O UNK 0 7.094 0.467 3.069 0.00 0.00 O+0 HETATM 77 N UNK 0 4.946 0.688 3.910 0.00 0.00 N+0 HETATM 78 C UNK 0 3.685 -0.012 3.971 0.00 0.00 C+0 HETATM 79 C UNK 0 4.002 -1.386 4.549 0.00 0.00 C+0 HETATM 80 C UNK 0 4.618 -1.263 5.916 0.00 0.00 C+0 HETATM 81 C UNK 0 4.923 -2.198 3.685 0.00 0.00 C+0 HETATM 82 C UNK 0 2.768 0.721 4.926 0.00 0.00 C+0 HETATM 83 O UNK 0 3.420 1.205 5.931 0.00 0.00 O+0 HETATM 84 O UNK 0 1.455 0.862 4.777 0.00 0.00 O+0 HETATM 85 C UNK 0 0.605 1.583 3.951 0.00 0.00 C+0 HETATM 86 C UNK 0 0.664 3.042 4.255 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.965 2.302 1.275 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.889 1.293 0.206 0.00 0.00 C+0 HETATM 89 C UNK 0 -5.213 3.048 1.538 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.466 2.244 1.264 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.724 2.209 -5.275 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.844 1.235 -6.395 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.132 2.164 -4.601 0.00 0.00 C+0 HETATM 94 H UNK 0 -0.310 -1.975 -6.005 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.547 -3.685 -5.618 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.882 -2.509 -4.340 0.00 0.00 H+0 HETATM 97 H UNK 0 1.487 -3.996 -4.707 0.00 0.00 H+0 HETATM 98 H UNK 0 1.245 -2.610 -3.644 0.00 0.00 H+0 HETATM 99 H UNK 0 2.389 -2.626 -6.532 0.00 0.00 H+0 HETATM 100 H UNK 0 3.249 -2.442 -4.988 0.00 0.00 H+0 HETATM 101 H UNK 0 4.577 -1.355 -6.613 0.00 0.00 H+0 HETATM 102 H UNK 0 3.958 -0.507 -8.060 0.00 0.00 H+0 HETATM 103 H UNK 0 5.737 0.527 -5.770 0.00 0.00 H+0 HETATM 104 H UNK 0 5.906 0.679 -7.599 0.00 0.00 H+0 HETATM 105 H UNK 0 4.803 2.579 -5.789 0.00 0.00 H+0 HETATM 106 H UNK 0 4.444 2.462 -7.585 0.00 0.00 H+0 HETATM 107 H UNK 0 2.717 1.920 -5.244 0.00 0.00 H+0 HETATM 108 H UNK 0 1.849 3.874 -6.423 0.00 0.00 H+0 HETATM 109 H UNK 0 0.724 3.378 -9.123 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.440 5.698 -8.435 0.00 0.00 H+0 HETATM 111 H UNK 0 1.085 5.818 -7.391 0.00 0.00 H+0 HETATM 112 H UNK 0 1.178 5.702 -9.154 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.535 4.544 -5.967 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.309 3.950 -6.246 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.687 2.975 -2.897 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.569 5.825 -2.113 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.239 5.093 -2.813 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.324 3.858 -1.544 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.229 5.694 0.225 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.274 7.621 -0.542 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.726 7.280 -2.286 0.00 0.00 H+0 HETATM 122 H UNK 0 0.403 7.949 -1.075 0.00 0.00 H+0 HETATM 123 H UNK 0 1.670 4.662 -1.149 0.00 0.00 H+0 HETATM 124 H UNK 0 1.606 6.314 -1.999 0.00 0.00 H+0 HETATM 125 H UNK 0 1.927 6.217 -0.217 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.210 3.978 0.381 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.128 4.025 2.173 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.826 1.569 3.789 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.939 1.311 5.301 0.00 0.00 H+0 HETATM 130 H UNK 0 0.443 -2.007 4.609 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.494 -3.213 5.208 0.00 0.00 H+0 HETATM 132 H UNK 0 0.239 -3.101 6.661 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.056 -2.418 8.532 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.768 -3.661 8.644 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.073 -3.933 7.458 0.00 0.00 H+0 HETATM 136 H UNK 0 0.944 -1.442 8.065 0.00 0.00 H+0 HETATM 137 H UNK 0 0.221 -0.431 6.789 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.737 -0.842 8.301 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.726 -2.168 6.055 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.672 -1.535 3.291 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.315 -2.556 4.298 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.168 -2.391 1.682 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.502 -1.135 1.837 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.843 -2.835 2.152 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.224 -0.306 3.793 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.555 0.310 3.593 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.152 0.153 5.989 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.644 -0.911 6.239 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.770 0.799 5.790 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.173 -4.575 1.669 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.510 -4.093 3.040 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.005 -6.239 1.950 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.599 -6.654 3.438 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.094 -5.921 4.219 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.056 -7.552 3.464 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.983 -6.566 1.279 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.584 -7.466 0.675 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.898 -5.838 0.054 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.253 -2.475 0.180 0.00 0.00 H+0 HETATM 160 H UNK 0 0.540 -5.351 0.419 0.00 0.00 H+0 HETATM 161 H UNK 0 1.074 -5.324 2.608 0.00 0.00 H+0 HETATM 162 H UNK 0 0.844 -3.575 2.696 0.00 0.00 H+0 HETATM 163 H UNK 0 2.410 -4.234 2.158 0.00 0.00 H+0 HETATM 164 H UNK 0 2.450 -2.396 -1.603 0.00 0.00 H+0 HETATM 165 H UNK 0 1.196 -0.638 -0.151 0.00 0.00 H+0 HETATM 166 H UNK 0 2.177 -1.393 1.232 0.00 0.00 H+0 HETATM 167 H UNK 0 3.085 0.631 0.159 0.00 0.00 H+0 HETATM 168 H UNK 0 3.235 -0.222 -1.379 0.00 0.00 H+0 HETATM 169 H UNK 0 7.489 -1.067 1.283 0.00 0.00 H+0 HETATM 170 H UNK 0 7.378 -0.943 -0.496 0.00 0.00 H+0 HETATM 171 H UNK 0 8.078 1.231 -0.582 0.00 0.00 H+0 HETATM 172 H UNK 0 8.571 0.982 1.100 0.00 0.00 H+0 HETATM 173 H UNK 0 6.976 2.474 1.713 0.00 0.00 H+0 HETATM 174 H UNK 0 6.238 2.478 0.026 0.00 0.00 H+0 HETATM 175 H UNK 0 4.513 1.412 1.326 0.00 0.00 H+0 HETATM 176 H UNK 0 5.210 1.257 4.771 0.00 0.00 H+0 HETATM 177 H UNK 0 3.204 -0.099 3.001 0.00 0.00 H+0 HETATM 178 H UNK 0 3.022 -1.929 4.586 0.00 0.00 H+0 HETATM 179 H UNK 0 3.897 -0.953 6.674 0.00 0.00 H+0 HETATM 180 H UNK 0 5.496 -0.597 5.831 0.00 0.00 H+0 HETATM 181 H UNK 0 5.040 -2.270 6.185 0.00 0.00 H+0 HETATM 182 H UNK 0 5.983 -1.911 3.752 0.00 0.00 H+0 HETATM 183 H UNK 0 4.531 -2.228 2.658 0.00 0.00 H+0 HETATM 184 H UNK 0 4.873 -3.252 4.051 0.00 0.00 H+0 HETATM 185 H UNK 0 0.850 1.335 2.916 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.321 3.541 4.375 0.00 0.00 H+0 HETATM 187 H UNK 0 1.314 3.645 3.609 0.00 0.00 H+0 HETATM 188 H UNK 0 1.147 3.127 5.281 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.926 1.589 2.244 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.779 1.243 -0.462 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.760 0.223 0.550 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.010 1.439 -0.478 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.280 4.064 1.157 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.279 3.230 2.691 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.819 2.388 0.223 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.295 1.198 1.521 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.272 2.647 1.912 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.978 1.857 -4.554 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.899 0.699 -6.656 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.465 1.555 -7.227 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.460 0.366 -5.949 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.836 1.800 -5.411 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.158 1.387 -3.840 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.491 3.154 -4.343 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 1 3 97 98 CONECT 3 2 4 99 100 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 CONECT 7 6 8 101 102 CONECT 8 7 9 103 104 CONECT 9 8 10 105 106 CONECT 10 9 11 6 107 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 108 CONECT 14 13 15 16 109 CONECT 15 14 110 111 112 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 113 CONECT 19 18 20 91 114 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 115 CONECT 23 22 24 28 116 CONECT 24 23 25 117 118 CONECT 25 24 26 27 119 CONECT 26 25 120 121 122 CONECT 27 25 123 124 125 CONECT 28 23 29 30 CONECT 29 28 CONECT 30 28 31 126 CONECT 31 30 32 87 127 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 128 CONECT 35 34 36 85 129 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 130 CONECT 39 38 40 43 131 CONECT 40 39 41 42 132 CONECT 41 40 133 134 135 CONECT 42 40 136 137 138 CONECT 43 39 44 45 CONECT 44 43 CONECT 45 43 46 139 CONECT 46 45 47 51 140 CONECT 47 46 48 49 141 CONECT 48 47 142 143 144 CONECT 49 47 50 145 146 CONECT 50 49 147 148 149 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 54 150 CONECT 54 53 55 58 151 CONECT 55 54 56 57 152 CONECT 56 55 153 154 155 CONECT 57 55 156 157 158 CONECT 58 54 59 60 CONECT 59 58 CONECT 60 58 61 159 CONECT 61 60 62 63 160 CONECT 62 61 161 162 163 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 164 CONECT 66 65 67 165 166 CONECT 67 66 68 167 168 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 CONECT 71 70 72 169 170 CONECT 72 71 73 171 172 CONECT 73 72 74 173 174 CONECT 74 73 75 70 175 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 176 CONECT 78 77 79 82 177 CONECT 79 78 80 81 178 CONECT 80 79 179 180 181 CONECT 81 79 182 183 184 CONECT 82 78 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 35 185 CONECT 86 85 186 187 188 CONECT 87 31 88 89 189 CONECT 88 87 190 191 192 CONECT 89 87 90 193 194 CONECT 90 89 195 196 197 CONECT 91 19 92 93 198 CONECT 92 91 199 200 201 CONECT 93 91 202 203 204 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 2 CONECT 99 3 CONECT 100 3 CONECT 101 7 CONECT 102 7 CONECT 103 8 CONECT 104 8 CONECT 105 9 CONECT 106 9 CONECT 107 10 CONECT 108 13 CONECT 109 14 CONECT 110 15 CONECT 111 15 CONECT 112 15 CONECT 113 18 CONECT 114 19 CONECT 115 22 CONECT 116 23 CONECT 117 24 CONECT 118 24 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 26 CONECT 123 27 CONECT 124 27 CONECT 125 27 CONECT 126 30 CONECT 127 31 CONECT 128 34 CONECT 129 35 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 41 CONECT 136 42 CONECT 137 42 CONECT 138 42 CONECT 139 45 CONECT 140 46 CONECT 141 47 CONECT 142 48 CONECT 143 48 CONECT 144 48 CONECT 145 49 CONECT 146 49 CONECT 147 50 CONECT 148 50 CONECT 149 50 CONECT 150 53 CONECT 151 54 CONECT 152 55 CONECT 153 56 CONECT 154 56 CONECT 155 56 CONECT 156 57 CONECT 157 57 CONECT 158 57 CONECT 159 60 CONECT 160 61 CONECT 161 62 CONECT 162 62 CONECT 163 62 CONECT 164 65 CONECT 165 66 CONECT 166 66 CONECT 167 67 CONECT 168 67 CONECT 169 71 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 73 CONECT 174 73 CONECT 175 74 CONECT 176 77 CONECT 177 78 CONECT 178 79 CONECT 179 80 CONECT 180 80 CONECT 181 80 CONECT 182 81 CONECT 183 81 CONECT 184 81 CONECT 185 85 CONECT 186 86 CONECT 187 86 CONECT 188 86 CONECT 189 87 CONECT 190 88 CONECT 191 88 CONECT 192 88 CONECT 193 89 CONECT 194 89 CONECT 195 90 CONECT 196 90 CONECT 197 90 CONECT 198 91 CONECT 199 92 CONECT 200 92 CONECT 201 92 CONECT 202 93 CONECT 203 93 CONECT 204 93 MASTER 0 0 0 0 0 0 0 0 204 0 412 0 END SMILES for NP0012219 (Xenoamicin C)[H]N(C(=O)[C@@]1([H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0012219 (Xenoamicin C)InChI=1S/C65H111N13O15/c1-19-24-45(79)77-29-22-25-43(77)57(84)67-40(17)55(82)70-48(34(8)9)60(87)69-42(31-32(4)5)56(83)74-51(37(14)20-2)63(90)76-53-41(18)93-65(92)50(36(12)13)73-58(85)44-26-23-30-78(44)46(80)27-28-66-54(81)39(16)68-59(86)47(33(6)7)71-62(89)52(38(15)21-3)75-61(88)49(35(10)11)72-64(53)91/h32-44,47-53H,19-31H2,1-18H3,(H,66,81)(H,67,84)(H,68,86)(H,69,87)(H,70,82)(H,71,89)(H,72,91)(H,73,85)(H,74,83)(H,75,88)(H,76,90)/t37-,38-,39-,40-,41-,42-,43+,44-,47+,48+,49+,50+,51+,52-,53-/m1/s1 3D Structure for NP0012219 (Xenoamicin C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C65H111N13O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1314.6790 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1313.83226 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-13-[(2R)-butan-2-yl]-6,19-dimethyl-1,4,8,11,14,17,20,24-octaoxo-3,10,16-tris(propan-2-yl)-hexacosahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,11,14,17,20,23-heptaazacyclohexacosan-7-yl]-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-13-[(2R)-butan-2-yl]-3,10,16-triisopropyl-6,19-dimethyl-1,4,8,11,14,17,20,24-octaoxo-octadecahydro-2H-pyrrolo[2,1-f]1-oxa-4,7,11,14,17,20,23-heptaazacyclohexacosan-7-yl]-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-butanoylpyrrolidin-2-yl]formamido}propanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)CCNC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@H](C)CC)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C65H111N13O15/c1-19-24-45(79)77-29-22-25-43(77)57(84)67-40(17)55(82)70-48(34(8)9)60(87)69-42(31-32(4)5)56(83)74-51(37(14)20-2)63(90)76-53-41(18)93-65(92)50(36(12)13)73-58(85)44-26-23-30-78(44)46(80)27-28-66-54(81)39(16)68-59(86)47(33(6)7)71-62(89)52(38(15)21-3)75-61(88)49(35(10)11)72-64(53)91/h32-44,47-53H,19-31H2,1-18H3,(H,66,81)(H,67,84)(H,68,86)(H,69,87)(H,70,82)(H,71,89)(H,72,91)(H,73,85)(H,74,83)(H,75,88)(H,76,90)/t37-,38-,39-,40-,41-,42-,43+,44-,47+,48+,49+,50+,51+,52-,53-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RCNSZSLZDQBOEM-YXEJCLQBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA024614 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145720560 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|