Showing NP-Card for Xenoamicin A (NP0012217)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:40:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:11:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012217 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Xenoamicin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Xenoamicin A 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 Xenoamicin A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012217 (Xenoamicin A)Mrv1652307012121583D 201203 0 0 0 0 999 V2000 -6.5472 0.4001 -7.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.7283 -5.8587 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5662 0.4752 -5.0117 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3235 0.8130 -3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 1.2936 -3.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2704 0.6355 -2.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6072 0.1179 -2.7317 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4419 0.9708 -1.8223 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4876 1.4695 -0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1212 0.9239 -1.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7617 -0.2637 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5440 -1.3479 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6516 -0.2313 1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -1.4402 1.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5087 -1.9285 2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 -1.2060 2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 -0.0493 2.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 -2.2929 3.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -2.1143 4.4871 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3595 -2.5873 3.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 -2.9790 2.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -2.6803 4.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -3.1703 3.8495 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5829 -4.5402 4.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6523 -5.5683 4.1583 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9278 -5.7964 2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -6.9034 4.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -2.2207 4.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.2177 4.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 -2.3523 3.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -1.3793 3.7106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6567 -0.4663 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -0.7314 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 0.6627 2.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5960 1.3941 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6974 2.7600 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 3.1421 2.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 3.4192 0.9188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 4.4853 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0443 4.7329 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4572 3.5906 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 5.9840 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 4.4721 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 5.7020 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 3.5835 -1.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 2.9329 -1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8646 2.6337 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9145 3.9630 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 2.1571 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 1.8421 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 2.1450 -3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 0.5211 -2.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -0.5687 -1.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7053 -1.4583 -1.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0226 -0.7908 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -2.6899 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.4827 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -2.1545 -0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.7297 -2.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -0.8868 -2.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7830 0.4501 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.7968 -4.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -1.3064 -4.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.2248 -4.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 1.1159 -4.8850 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7977 1.2004 -5.0767 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5354 0.4227 -4.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 -0.4648 -3.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 0.6051 -3.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 -0.3271 -3.3595 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2641 0.1804 -3.8184 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0380 1.6659 -3.9759 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5634 1.8981 -3.9006 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1272 2.9143 -2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 4.0534 -3.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 2.8279 -1.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 2.1421 -0.6161 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7986 3.1407 0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1302 4.2184 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7683 2.4395 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 1.2175 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 0.3206 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 1.2968 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 2.0613 1.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6274 2.1268 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -2.0887 4.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2721 -3.0240 2.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -2.9019 5.3398 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9901 -3.5997 5.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -2.6633 5.7893 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1040 -2.5201 6.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 -4.0937 5.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 1.1200 -7.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -0.6106 -7.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 0.3801 -7.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 0.0946 -5.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 1.7809 -5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8106 -0.6250 -5.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4081 1.0086 -5.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 0.2040 -3.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6720 -0.9607 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8355 1.8120 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2797 0.4064 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4801 2.5881 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7992 1.1923 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3988 1.7383 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8195 0.6309 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0449 -2.2508 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0295 -1.0433 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1607 -2.5802 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2177 -2.4834 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 -3.2651 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 -0.9896 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.4119 5.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -3.2571 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -4.9427 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 -4.4914 5.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -5.2971 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -6.8115 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -5.0936 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -5.6861 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 -7.7344 4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -7.1071 4.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -6.9168 5.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -3.1487 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.7808 4.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 0.8614 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 1.0894 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 3.0598 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 5.4733 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 4.9661 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 3.1826 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 3.9288 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 2.7494 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 6.3622 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 5.8161 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 6.8486 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 3.2337 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 3.6926 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 1.8815 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 4.7517 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 3.8003 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 4.3766 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 2.7735 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 2.3713 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 1.1339 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 0.1822 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -0.2348 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -1.8029 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -0.9328 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 -1.3735 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 0.2734 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 -3.1678 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -3.4530 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -2.4407 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -2.6927 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -1.4193 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.7800 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 0.4322 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 1.1762 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -0.8347 -5.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 1.6067 -5.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 1.7581 -4.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 0.8388 -6.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 2.2828 -5.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 -1.3445 -3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -0.4927 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4843 -0.2992 -4.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -0.0390 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6440 2.2860 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4821 1.9234 -4.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 2.2146 -4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 3.3183 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6211 1.5492 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 3.6101 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 5.2064 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0543 4.3354 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 4.1913 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5871 3.1957 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2591 1.5814 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3200 2.2614 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 3.1325 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 2.6095 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 1.1007 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 2.7873 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -1.3847 4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -2.8713 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -4.1067 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -2.9581 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.2987 6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -3.7210 5.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -4.7144 5.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -3.2587 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -3.3625 6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9913 -2.0589 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -2.4873 7.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -3.4007 6.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 -1.5411 6.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -4.5834 4.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 -4.5812 6.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 -4.0937 5.3687 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 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75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 77 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 31 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 19 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 10 6 1 0 0 0 0 84 35 1 0 0 0 0 73 69 1 0 0 0 0 1 93 1 0 0 0 0 1 94 1 0 0 0 0 1 95 1 0 0 0 0 2 96 1 0 0 0 0 2 97 1 0 0 0 0 3 98 1 0 0 0 0 3 99 1 0 0 0 0 7100 1 0 0 0 0 7101 1 0 0 0 0 8102 1 0 0 0 0 8103 1 0 0 0 0 9104 1 0 0 0 0 9105 1 0 0 0 0 10106 1 6 0 0 0 13107 1 0 0 0 0 14108 1 6 0 0 0 15109 1 0 0 0 0 15110 1 0 0 0 0 15111 1 0 0 0 0 18112 1 0 0 0 0 19113 1 1 0 0 0 22114 1 0 0 0 0 23115 1 6 0 0 0 24116 1 0 0 0 0 24117 1 0 0 0 0 25118 1 1 0 0 0 26119 1 0 0 0 0 26120 1 0 0 0 0 26121 1 0 0 0 0 27122 1 0 0 0 0 27123 1 0 0 0 0 27124 1 0 0 0 0 30125 1 0 0 0 0 31126 1 1 0 0 0 34127 1 0 0 0 0 35128 1 6 0 0 0 38129 1 0 0 0 0 39130 1 1 0 0 0 40131 1 1 0 0 0 41132 1 0 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 42135 1 0 0 0 0 42136 1 0 0 0 0 42137 1 0 0 0 0 45138 1 0 0 0 0 46139 1 6 0 0 0 47140 1 1 0 0 0 48141 1 0 0 0 0 48142 1 0 0 0 0 48143 1 0 0 0 0 49144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 52147 1 0 0 0 0 53148 1 1 0 0 0 54149 1 6 0 0 0 55150 1 0 0 0 0 55151 1 0 0 0 0 55152 1 0 0 0 0 56153 1 0 0 0 0 56154 1 0 0 0 0 56155 1 0 0 0 0 59156 1 0 0 0 0 60157 1 1 0 0 0 61158 1 0 0 0 0 61159 1 0 0 0 0 61160 1 0 0 0 0 64161 1 0 0 0 0 65162 1 0 0 0 0 65163 1 0 0 0 0 66164 1 0 0 0 0 66165 1 0 0 0 0 70166 1 0 0 0 0 70167 1 0 0 0 0 71168 1 0 0 0 0 71169 1 0 0 0 0 72170 1 0 0 0 0 72171 1 0 0 0 0 73172 1 6 0 0 0 76173 1 0 0 0 0 77174 1 6 0 0 0 78175 1 6 0 0 0 79176 1 0 0 0 0 79177 1 0 0 0 0 79178 1 0 0 0 0 80179 1 0 0 0 0 80180 1 0 0 0 0 80181 1 0 0 0 0 84182 1 6 0 0 0 85183 1 0 0 0 0 85184 1 0 0 0 0 85185 1 0 0 0 0 86186 1 1 0 0 0 87187 1 0 0 0 0 87188 1 0 0 0 0 87189 1 0 0 0 0 88190 1 0 0 0 0 88191 1 0 0 0 0 89192 1 0 0 0 0 89193 1 0 0 0 0 89194 1 0 0 0 0 90195 1 1 0 0 0 91196 1 0 0 0 0 91197 1 0 0 0 0 91198 1 0 0 0 0 92199 1 0 0 0 0 92200 1 0 0 0 0 92201 1 0 0 0 0 M END 3D MOL for NP0012217 (Xenoamicin A)RDKit 3D 201203 0 0 0 0 0 0 0 0999 V2000 -6.5472 0.4001 -7.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.7283 -5.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 0.4752 -5.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 0.8130 -3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 1.2936 -3.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2704 0.6355 -2.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6072 0.1179 -2.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4419 0.9708 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4876 1.4695 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 0.9239 -1.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7617 -0.2637 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5440 -1.3479 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6516 -0.2313 1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -1.4402 1.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5087 -1.9285 2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 -1.2060 2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 -0.0493 2.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 -2.2929 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1.7203 4.4853 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0443 4.7329 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4572 3.5906 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 5.9840 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 4.4721 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 5.7020 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 3.5835 -1.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 2.9329 -1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8646 2.6337 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9145 3.9630 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 2.1571 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 1.8421 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 2.1450 -3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 0.5211 -2.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -0.5687 -1.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7053 -1.4583 -1.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0226 -0.7908 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -2.6899 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.4827 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -2.1545 -0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.7297 -2.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -0.8868 -2.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7830 0.4501 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.7968 -4.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -1.3064 -4.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.2248 -4.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 1.1159 -4.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7977 1.2004 -5.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 0.4227 -4.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 -0.4648 -3.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 0.6051 -3.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 -0.3271 -3.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 0.1804 -3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0380 1.6659 -3.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 1.8981 -3.9006 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1272 2.9143 -2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 4.0534 -3.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 2.8279 -1.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 2.1421 -0.6161 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7986 3.1407 0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1302 4.2184 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7683 2.4395 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 1.2175 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 0.3206 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 1.2968 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 2.0613 1.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6274 2.1268 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -2.0887 4.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2721 -3.0240 2.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -2.9019 5.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -3.5997 5.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -2.6633 5.7893 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1040 -2.5201 6.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 -4.0937 5.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 1.1200 -7.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -0.6106 -7.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 0.3801 -7.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 0.0946 -5.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 1.7809 -5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8106 -0.6250 -5.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4081 1.0086 -5.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 0.2040 -3.7752 H 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 1.7581 -4.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 0.8388 -6.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 2.2828 -5.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 -1.3445 -3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -0.4927 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4843 -0.2992 -4.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -0.0390 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6440 2.2860 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4821 1.9234 -4.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 2.2146 -4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 3.3183 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6211 1.5492 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 3.6101 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 5.2064 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0543 4.3354 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 4.1913 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5871 3.1957 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2591 1.5814 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3200 2.2614 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 3.1325 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 2.6095 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 1.1007 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 2.7873 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -1.3847 4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -2.8713 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -4.1067 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -2.9581 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.2987 6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -3.7210 5.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -4.7144 5.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -3.2587 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -3.3625 6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9913 -2.0589 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -2.4873 7.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -3.4007 6.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 -1.5411 6.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -4.5834 4.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 -4.5812 6.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 -4.0937 5.3687 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 46 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 53 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 78 80 1 0 77 81 1 0 81 82 2 0 81 83 1 0 83 84 1 0 84 85 1 0 31 86 1 0 86 87 1 0 86 88 1 0 88 89 1 0 19 90 1 0 90 91 1 0 90 92 1 0 10 6 1 0 84 35 1 0 73 69 1 0 1 93 1 0 1 94 1 0 1 95 1 0 2 96 1 0 2 97 1 0 3 98 1 0 3 99 1 0 7100 1 0 7101 1 0 8102 1 0 8103 1 0 9104 1 0 9105 1 0 10106 1 6 13107 1 0 14108 1 6 15109 1 0 15110 1 0 15111 1 0 18112 1 0 19113 1 1 22114 1 0 23115 1 6 24116 1 0 24117 1 0 25118 1 1 26119 1 0 26120 1 0 26121 1 0 27122 1 0 27123 1 0 27124 1 0 30125 1 0 31126 1 1 34127 1 0 35128 1 6 38129 1 0 39130 1 1 40131 1 1 41132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 42137 1 0 45138 1 0 46139 1 6 47140 1 1 48141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 49146 1 0 52147 1 0 53148 1 1 54149 1 6 55150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 56155 1 0 59156 1 0 60157 1 1 61158 1 0 61159 1 0 61160 1 0 64161 1 0 65162 1 0 65163 1 0 66164 1 0 66165 1 0 70166 1 0 70167 1 0 71168 1 0 71169 1 0 72170 1 0 72171 1 0 73172 1 6 76173 1 0 77174 1 6 78175 1 6 79176 1 0 79177 1 0 79178 1 0 80179 1 0 80180 1 0 80181 1 0 84182 1 6 85183 1 0 85184 1 0 85185 1 0 86186 1 1 87187 1 0 87188 1 0 87189 1 0 88190 1 0 88191 1 0 89192 1 0 89193 1 0 89194 1 0 90195 1 1 91196 1 0 91197 1 0 91198 1 0 92199 1 0 92200 1 0 92201 1 0 M END 3D SDF for NP0012217 (Xenoamicin A)Mrv1652307012121583D 201203 0 0 0 0 999 V2000 -6.5472 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<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])[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/C64H109N13O15/c1-19-23-44(78)76-28-21-24-42(76)56(83)66-39(17)54(81)69-47(33(7)8)59(86)68-41(30-31(3)4)55(82)74-51(37(15)20-2)62(89)75-52-40(18)92-64(91)50(36(13)14)73-57(84)43-25-22-29-77(43)45(79)26-27-65-53(80)38(16)67-58(85)46(32(5)6)70-60(87)48(34(9)10)71-61(88)49(35(11)12)72-63(52)90/h31-43,46-52H,19-30H2,1-18H3,(H,65,80)(H,66,83)(H,67,85)(H,68,86)(H,69,81)(H,70,87)(H,71,88)(H,72,90)(H,73,84)(H,74,82)(H,75,89)/t37-,38-,39-,40-,41-,42+,43-,46+,47+,48-,49+,50+,51+,52-/m1/s1 > <INCHI_KEY> JQWFRQJTZVLPIQ-HSIBCVILSA-N > <FORMULA> C64H109N13O15 > <MOLECULAR_WEIGHT> 1300.652 > <EXACT_MASS> 1299.816609862 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 201 > <JCHEM_AVERAGE_POLARIZABILITY> 141.1710098416002 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-6,19-dimethyl-1,4,8,11,14,17,20,24-octaoxo-3,10,13,16-tetrakis(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> 2.64 > <JCHEM_LOGP> 1.2183778136666668 > <ALOGPS_LOGS> -4.32 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.681948733410492 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.310880536633709 > <JCHEM_POLAR_SURFACE_AREA> 387.0199999999999 > <JCHEM_REFRACTIVITY> 337.04 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.20e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-3,10,13,16-tetraisopropyl-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 NP0012217 (Xenoamicin A)RDKit 3D 201203 0 0 0 0 0 0 0 0999 V2000 -6.5472 0.4001 -7.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.7283 -5.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 0.4752 -5.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 0.8130 -3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 1.2936 -3.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2704 0.6355 -2.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6072 0.1179 -2.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4419 0.9708 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4876 1.4695 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 0.9239 -1.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7617 -0.2637 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5440 -1.3479 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6516 -0.2313 1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -1.4402 1.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5087 -1.9285 2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 -1.2060 2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 -0.0493 2.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 -2.2929 3.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -2.1143 4.4871 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3595 -2.5873 3.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 -2.9790 2.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -2.6803 4.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -3.1703 3.8495 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5829 -4.5402 4.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 -5.5683 4.1583 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9278 -5.7964 2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -6.9034 4.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -2.2207 4.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.2177 4.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 -2.3523 3.4674 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -1.3793 3.7106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6567 -0.4663 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -0.7314 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 0.6627 2.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.5960 1.3941 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6974 2.7600 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 3.1421 2.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 3.4192 0.9188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 4.4853 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0443 4.7329 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4572 3.5906 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 5.9840 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 4.4721 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 5.7020 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 3.5835 -1.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 2.9329 -1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8646 2.6337 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9145 3.9630 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 2.1571 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 1.8421 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 2.1450 -3.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 0.5211 -2.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -0.5687 -1.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7053 -1.4583 -1.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0226 -0.7908 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -2.6899 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.4827 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -2.1545 -0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.7297 -2.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -0.8868 -2.6364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7830 0.4501 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.7968 -4.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -1.3064 -4.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.2248 -4.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 1.1159 -4.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7977 1.2004 -5.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 0.4227 -4.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 -0.4648 -3.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 0.6051 -3.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 -0.3271 -3.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 0.1804 -3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0380 1.6659 -3.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 1.8981 -3.9006 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1272 2.9143 -2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 4.0534 -3.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 2.8279 -1.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 2.1421 -0.6161 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7986 3.1407 0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1302 4.2184 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7683 2.4395 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 1.2175 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 0.3206 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 1.2968 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 2.0613 1.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6274 2.1268 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -2.0887 4.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2721 -3.0240 2.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -2.9019 5.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -3.5997 5.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -2.6633 5.7893 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1040 -2.5201 6.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 -4.0937 5.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 1.1200 -7.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -0.6106 -7.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 0.3801 -7.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 0.0946 -5.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 1.7809 -5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8106 -0.6250 -5.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4081 1.0086 -5.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9742 0.2040 -3.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6720 -0.9607 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8355 1.8120 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2797 0.4064 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4801 2.5881 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7992 1.1923 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3988 1.7383 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8195 0.6309 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0449 -2.2508 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0295 -1.0433 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1607 -2.5802 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2177 -2.4834 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 -3.2651 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 -0.9896 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -2.4119 5.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -3.2571 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -4.9427 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 -4.4914 5.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -5.2971 4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -6.8115 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -5.0936 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -5.6861 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 -7.7344 4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -7.1071 4.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -6.9168 5.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -3.1487 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.7808 4.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 0.8614 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 1.0894 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 3.0598 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 5.4733 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 4.9661 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 3.1826 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 3.9288 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 2.7494 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 6.3622 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 5.8161 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 6.8486 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 3.2337 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 3.6926 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 1.8815 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 4.7517 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 3.8003 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 4.3766 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 2.7735 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 2.3713 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 1.1339 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 0.1822 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -0.2348 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -1.8029 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -0.9328 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 -1.3735 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 0.2734 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 -3.1678 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -3.4530 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -2.4407 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -2.6927 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -1.4193 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.7800 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 0.4322 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 1.1762 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -0.8347 -5.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 1.6067 -5.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 1.7581 -4.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 0.8388 -6.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 2.2828 -5.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 -1.3445 -3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -0.4927 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4843 -0.2992 -4.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -0.0390 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6440 2.2860 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4821 1.9234 -4.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 2.2146 -4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 3.3183 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6211 1.5492 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 3.6101 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 5.2064 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0543 4.3354 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 4.1913 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5871 3.1957 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2591 1.5814 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3200 2.2614 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 3.1325 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 2.6095 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 1.1007 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 2.7873 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -1.3847 4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -2.8713 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -4.1067 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -2.9581 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.2987 6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -3.7210 5.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -4.7144 5.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -3.2587 4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -3.3625 6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9913 -2.0589 6.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -2.4873 7.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -3.4007 6.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 -1.5411 6.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -4.5834 4.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 -4.5812 6.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6627 -4.0937 5.3687 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 46 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 53 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 78 80 1 0 77 81 1 0 81 82 2 0 81 83 1 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84182 1 6 85183 1 0 85184 1 0 85185 1 0 86186 1 1 87187 1 0 87188 1 0 87189 1 0 88190 1 0 88191 1 0 89192 1 0 89193 1 0 89194 1 0 90195 1 1 91196 1 0 91197 1 0 91198 1 0 92199 1 0 92200 1 0 92201 1 0 M END PDB for NP0012217 (Xenoamicin A)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 -6.547 0.400 -7.300 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.347 0.728 -5.859 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.566 0.475 -5.012 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.324 0.813 -3.591 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.184 1.294 -3.286 0.00 0.00 O+0 HETATM 6 N UNK 0 -8.270 0.636 -2.570 0.00 0.00 N+0 HETATM 7 C UNK 0 -9.607 0.118 -2.732 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.442 0.971 -1.822 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.488 1.470 -0.783 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.121 0.924 -1.165 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.762 -0.264 -0.379 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.544 -1.348 -0.972 0.00 0.00 O+0 HETATM 13 N UNK 0 -7.652 -0.231 1.032 0.00 0.00 N+0 HETATM 14 C UNK 0 -7.292 -1.440 1.759 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.509 -1.929 2.557 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.224 -1.206 2.739 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.779 -0.049 2.912 0.00 0.00 O+0 HETATM 18 N UNK 0 -5.704 -2.293 3.485 0.00 0.00 N+0 HETATM 19 C UNK 0 -4.638 -2.114 4.487 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.360 -2.587 3.951 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.412 -2.979 2.719 0.00 0.00 O+0 HETATM 22 N UNK 0 -2.112 -2.680 4.550 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.890 -3.170 3.849 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.583 -4.540 4.377 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.652 -5.568 4.158 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.928 -5.796 2.702 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.191 -6.903 4.745 0.00 0.00 C+0 HETATM 28 C UNK 0 0.205 -2.221 4.052 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.006 -1.218 4.800 0.00 0.00 O+0 HETATM 30 N UNK 0 1.477 -2.352 3.467 0.00 0.00 N+0 HETATM 31 C UNK 0 2.526 -1.379 3.711 0.00 0.00 C+0 HETATM 32 C UNK 0 2.657 -0.466 2.546 0.00 0.00 C+0 HETATM 33 O UNK 0 1.974 -0.731 1.520 0.00 0.00 O+0 HETATM 34 N UNK 0 3.480 0.663 2.527 0.00 0.00 N+0 HETATM 35 C UNK 0 3.620 1.596 1.394 0.00 0.00 C+0 HETATM 36 C UNK 0 2.697 2.760 1.671 0.00 0.00 C+0 HETATM 37 O UNK 0 2.920 3.142 2.915 0.00 0.00 O+0 HETATM 38 N UNK 0 1.751 3.419 0.919 0.00 0.00 N+0 HETATM 39 C UNK 0 1.720 4.485 -0.007 0.00 0.00 C+0 HETATM 40 C UNK 0 3.044 4.733 -0.751 0.00 0.00 C+0 HETATM 41 C UNK 0 3.457 3.591 -1.609 0.00 0.00 C+0 HETATM 42 C UNK 0 2.984 5.984 -1.593 0.00 0.00 C+0 HETATM 43 C UNK 0 0.613 4.472 -1.011 0.00 0.00 C+0 HETATM 44 O UNK 0 0.554 5.702 -1.489 0.00 0.00 O+0 HETATM 45 N UNK 0 -0.270 3.583 -1.516 0.00 0.00 N+0 HETATM 46 C UNK 0 -1.517 2.933 -1.231 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.865 2.634 0.182 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.915 3.963 0.939 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.319 2.157 0.186 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.820 1.842 -2.204 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.621 2.145 -3.192 0.00 0.00 O+0 HETATM 52 N UNK 0 -1.385 0.521 -2.248 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.527 -0.569 -1.314 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.705 -1.458 -1.696 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.023 -0.791 -1.718 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.724 -2.690 -0.827 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.364 -1.483 -1.263 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.303 -2.155 -0.165 0.00 0.00 O+0 HETATM 59 N UNK 0 0.644 -1.730 -2.182 0.00 0.00 N+0 HETATM 60 C UNK 0 1.738 -0.887 -2.636 0.00 0.00 C+0 HETATM 61 C UNK 0 1.783 0.450 -1.983 0.00 0.00 C+0 HETATM 62 C UNK 0 1.777 -0.797 -4.112 0.00 0.00 C+0 HETATM 63 O UNK 0 0.772 -1.306 -4.737 0.00 0.00 O+0 HETATM 64 N UNK 0 2.775 -0.225 -4.913 0.00 0.00 N+0 HETATM 65 C UNK 0 3.301 1.116 -4.885 0.00 0.00 C+0 HETATM 66 C UNK 0 4.798 1.200 -5.077 0.00 0.00 C+0 HETATM 67 C UNK 0 5.535 0.423 -4.081 0.00 0.00 C+0 HETATM 68 O UNK 0 4.935 -0.465 -3.433 0.00 0.00 O+0 HETATM 69 N UNK 0 6.929 0.605 -3.785 0.00 0.00 N+0 HETATM 70 C UNK 0 7.941 -0.327 -3.360 0.00 0.00 C+0 HETATM 71 C UNK 0 9.264 0.180 -3.818 0.00 0.00 C+0 HETATM 72 C UNK 0 9.038 1.666 -3.976 0.00 0.00 C+0 HETATM 73 C UNK 0 7.563 1.898 -3.901 0.00 0.00 C+0 HETATM 74 C UNK 0 7.127 2.914 -2.938 0.00 0.00 C+0 HETATM 75 O UNK 0 6.791 4.053 -3.448 0.00 0.00 O+0 HETATM 76 N UNK 0 7.022 2.828 -1.546 0.00 0.00 N+0 HETATM 77 C UNK 0 7.886 2.142 -0.616 0.00 0.00 C+0 HETATM 78 C UNK 0 8.799 3.141 0.060 0.00 0.00 C+0 HETATM 79 C UNK 0 8.130 4.218 0.817 0.00 0.00 C+0 HETATM 80 C UNK 0 9.768 2.439 1.009 0.00 0.00 C+0 HETATM 81 C UNK 0 7.199 1.218 0.310 0.00 0.00 C+0 HETATM 82 O UNK 0 8.019 0.321 0.785 0.00 0.00 O+0 HETATM 83 O UNK 0 5.890 1.297 0.615 0.00 0.00 O+0 HETATM 84 C UNK 0 5.059 2.061 1.397 0.00 0.00 C+0 HETATM 85 C UNK 0 5.627 2.127 2.812 0.00 0.00 C+0 HETATM 86 C UNK 0 3.779 -2.089 4.066 0.00 0.00 C+0 HETATM 87 C UNK 0 4.272 -3.024 2.988 0.00 0.00 C+0 HETATM 88 C UNK 0 3.672 -2.902 5.340 0.00 0.00 C+0 HETATM 89 C UNK 0 4.990 -3.600 5.637 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.091 -2.663 5.789 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.104 -2.520 6.894 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.578 -4.094 5.630 0.00 0.00 C+0 HETATM 93 H UNK 0 -5.932 1.120 -7.908 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.112 -0.611 -7.544 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.608 0.380 -7.618 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.516 0.095 -5.449 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.000 1.781 -5.700 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.811 -0.625 -5.033 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.408 1.009 -5.463 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.974 0.204 -3.775 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.672 -0.961 -2.477 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.835 1.812 -2.459 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.280 0.406 -1.360 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.480 2.588 -0.844 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.799 1.192 0.225 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.399 1.738 -0.959 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.819 0.631 1.589 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.045 -2.251 1.068 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.030 -1.043 3.014 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.161 -2.580 3.373 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.218 -2.483 1.914 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.069 -3.265 3.338 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.544 -0.990 4.600 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.914 -2.412 5.530 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.185 -3.257 2.794 0.00 0.00 H+0 HETATM 116 H UNK 0 0.365 -4.943 3.973 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.428 -4.491 5.491 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.604 -5.297 4.684 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.601 -6.811 2.378 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.383 -5.094 2.052 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.012 -5.686 2.494 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.815 -7.734 4.340 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.128 -7.107 4.516 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.305 -6.917 5.845 0.00 0.00 H+0 HETATM 125 H UNK 0 1.695 -3.149 2.848 0.00 0.00 H+0 HETATM 126 H UNK 0 2.182 -0.781 4.614 0.00 0.00 H+0 HETATM 127 H UNK 0 4.034 0.861 3.381 0.00 0.00 H+0 HETATM 128 H UNK 0 3.409 1.089 0.462 0.00 0.00 H+0 HETATM 129 H UNK 0 0.751 3.060 1.124 0.00 0.00 H+0 HETATM 130 H UNK 0 1.568 5.473 0.544 0.00 0.00 H+0 HETATM 131 H UNK 0 3.784 4.966 0.051 0.00 0.00 H+0 HETATM 132 H UNK 0 2.587 3.183 -2.208 0.00 0.00 H+0 HETATM 133 H UNK 0 4.161 3.929 -2.438 0.00 0.00 H+0 HETATM 134 H UNK 0 3.943 2.749 -1.157 0.00 0.00 H+0 HETATM 135 H UNK 0 4.034 6.362 -1.809 0.00 0.00 H+0 HETATM 136 H UNK 0 2.562 5.816 -2.602 0.00 0.00 H+0 HETATM 137 H UNK 0 2.516 6.849 -1.075 0.00 0.00 H+0 HETATM 138 H UNK 0 0.051 3.234 -2.516 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.389 3.693 -1.458 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.287 1.882 0.694 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.309 4.752 0.470 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.597 3.800 2.009 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.943 4.377 1.012 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.948 2.773 0.901 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.813 2.371 -0.808 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.448 1.134 0.530 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.844 0.182 -3.122 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.735 -0.235 -0.289 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.484 -1.803 -2.740 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.470 -0.933 -0.688 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.700 -1.373 -2.380 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.058 0.273 -1.901 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.738 -3.168 -0.834 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.962 -3.453 -1.133 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.528 -2.441 0.226 0.00 0.00 H+0 HETATM 156 H UNK 0 0.675 -2.693 -2.658 0.00 0.00 H+0 HETATM 157 H UNK 0 2.681 -1.419 -2.258 0.00 0.00 H+0 HETATM 158 H UNK 0 2.855 0.780 -1.909 0.00 0.00 H+0 HETATM 159 H UNK 0 1.442 0.432 -0.924 0.00 0.00 H+0 HETATM 160 H UNK 0 1.263 1.176 -2.596 0.00 0.00 H+0 HETATM 161 H UNK 0 3.227 -0.835 -5.667 0.00 0.00 H+0 HETATM 162 H UNK 0 2.885 1.607 -5.827 0.00 0.00 H+0 HETATM 163 H UNK 0 2.958 1.758 -4.083 0.00 0.00 H+0 HETATM 164 H UNK 0 5.021 0.839 -6.104 0.00 0.00 H+0 HETATM 165 H UNK 0 5.041 2.283 -5.066 0.00 0.00 H+0 HETATM 166 H UNK 0 7.796 -1.345 -3.787 0.00 0.00 H+0 HETATM 167 H UNK 0 7.980 -0.493 -2.265 0.00 0.00 H+0 HETATM 168 H UNK 0 9.484 -0.299 -4.818 0.00 0.00 H+0 HETATM 169 H UNK 0 10.088 -0.039 -3.104 0.00 0.00 H+0 HETATM 170 H UNK 0 9.644 2.286 -3.281 0.00 0.00 H+0 HETATM 171 H UNK 0 9.482 1.923 -4.989 0.00 0.00 H+0 HETATM 172 H UNK 0 7.283 2.215 -4.966 0.00 0.00 H+0 HETATM 173 H UNK 0 6.233 3.318 -1.062 0.00 0.00 H+0 HETATM 174 H UNK 0 8.621 1.549 -1.271 0.00 0.00 H+0 HETATM 175 H UNK 0 9.472 3.610 -0.718 0.00 0.00 H+0 HETATM 176 H UNK 0 8.579 5.206 0.501 0.00 0.00 H+0 HETATM 177 H UNK 0 7.054 4.335 0.637 0.00 0.00 H+0 HETATM 178 H UNK 0 8.305 4.191 1.913 0.00 0.00 H+0 HETATM 179 H UNK 0 10.587 3.196 1.191 0.00 0.00 H+0 HETATM 180 H UNK 0 10.259 1.581 0.551 0.00 0.00 H+0 HETATM 181 H UNK 0 9.320 2.261 1.991 0.00 0.00 H+0 HETATM 182 H UNK 0 5.042 3.132 1.064 0.00 0.00 H+0 HETATM 183 H UNK 0 5.014 2.610 3.546 0.00 0.00 H+0 HETATM 184 H UNK 0 5.988 1.101 3.047 0.00 0.00 H+0 HETATM 185 H UNK 0 6.545 2.787 2.704 0.00 0.00 H+0 HETATM 186 H UNK 0 4.641 -1.385 4.249 0.00 0.00 H+0 HETATM 187 H UNK 0 5.343 -2.871 2.720 0.00 0.00 H+0 HETATM 188 H UNK 0 4.209 -4.107 3.305 0.00 0.00 H+0 HETATM 189 H UNK 0 3.671 -2.958 2.063 0.00 0.00 H+0 HETATM 190 H UNK 0 3.327 -2.299 6.199 0.00 0.00 H+0 HETATM 191 H UNK 0 2.909 -3.721 5.226 0.00 0.00 H+0 HETATM 192 H UNK 0 4.914 -4.714 5.463 0.00 0.00 H+0 HETATM 193 H UNK 0 5.752 -3.259 4.899 0.00 0.00 H+0 HETATM 194 H UNK 0 5.380 -3.362 6.646 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.991 -2.059 6.093 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.638 -2.487 7.910 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.446 -3.401 6.994 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.580 -1.541 6.880 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.052 -4.583 4.789 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.395 -4.581 6.616 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.663 -4.094 5.369 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 96 97 CONECT 3 2 4 98 99 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 CONECT 7 6 8 100 101 CONECT 8 7 9 102 103 CONECT 9 8 10 104 105 CONECT 10 9 11 6 106 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 107 CONECT 14 13 15 16 108 CONECT 15 14 109 110 111 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 112 CONECT 19 18 20 90 113 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 114 CONECT 23 22 24 28 115 CONECT 24 23 25 116 117 CONECT 25 24 26 27 118 CONECT 26 25 119 120 121 CONECT 27 25 122 123 124 CONECT 28 23 29 30 CONECT 29 28 CONECT 30 28 31 125 CONECT 31 30 32 86 126 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 127 CONECT 35 34 36 84 128 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 129 CONECT 39 38 40 43 130 CONECT 40 39 41 42 131 CONECT 41 40 132 133 134 CONECT 42 40 135 136 137 CONECT 43 39 44 45 CONECT 44 43 CONECT 45 43 46 138 CONECT 46 45 47 50 139 CONECT 47 46 48 49 140 CONECT 48 47 141 142 143 CONECT 49 47 144 145 146 CONECT 50 46 51 52 CONECT 51 50 CONECT 52 50 53 147 CONECT 53 52 54 57 148 CONECT 54 53 55 56 149 CONECT 55 54 150 151 152 CONECT 56 54 153 154 155 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 156 CONECT 60 59 61 62 157 CONECT 61 60 158 159 160 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 161 CONECT 65 64 66 162 163 CONECT 66 65 67 164 165 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 73 CONECT 70 69 71 166 167 CONECT 71 70 72 168 169 CONECT 72 71 73 170 171 CONECT 73 72 74 69 172 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 173 CONECT 77 76 78 81 174 CONECT 78 77 79 80 175 CONECT 79 78 176 177 178 CONECT 80 78 179 180 181 CONECT 81 77 82 83 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 35 182 CONECT 85 84 183 184 185 CONECT 86 31 87 88 186 CONECT 87 86 187 188 189 CONECT 88 86 89 190 191 CONECT 89 88 192 193 194 CONECT 90 19 91 92 195 CONECT 91 90 196 197 198 CONECT 92 90 199 200 201 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 2 CONECT 98 3 CONECT 99 3 CONECT 100 7 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 9 CONECT 105 9 CONECT 106 10 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 15 CONECT 112 18 CONECT 113 19 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 26 CONECT 122 27 CONECT 123 27 CONECT 124 27 CONECT 125 30 CONECT 126 31 CONECT 127 34 CONECT 128 35 CONECT 129 38 CONECT 130 39 CONECT 131 40 CONECT 132 41 CONECT 133 41 CONECT 134 41 CONECT 135 42 CONECT 136 42 CONECT 137 42 CONECT 138 45 CONECT 139 46 CONECT 140 47 CONECT 141 48 CONECT 142 48 CONECT 143 48 CONECT 144 49 CONECT 145 49 CONECT 146 49 CONECT 147 52 CONECT 148 53 CONECT 149 54 CONECT 150 55 CONECT 151 55 CONECT 152 55 CONECT 153 56 CONECT 154 56 CONECT 155 56 CONECT 156 59 CONECT 157 60 CONECT 158 61 CONECT 159 61 CONECT 160 61 CONECT 161 64 CONECT 162 65 CONECT 163 65 CONECT 164 66 CONECT 165 66 CONECT 166 70 CONECT 167 70 CONECT 168 71 CONECT 169 71 CONECT 170 72 CONECT 171 72 CONECT 172 73 CONECT 173 76 CONECT 174 77 CONECT 175 78 CONECT 176 79 CONECT 177 79 CONECT 178 79 CONECT 179 80 CONECT 180 80 CONECT 181 80 CONECT 182 84 CONECT 183 85 CONECT 184 85 CONECT 185 85 CONECT 186 86 CONECT 187 87 CONECT 188 87 CONECT 189 87 CONECT 190 88 CONECT 191 88 CONECT 192 89 CONECT 193 89 CONECT 194 89 CONECT 195 90 CONECT 196 91 CONECT 197 91 CONECT 198 91 CONECT 199 92 CONECT 200 92 CONECT 201 92 MASTER 0 0 0 0 0 0 0 0 201 0 406 0 END SMILES for NP0012217 (Xenoamicin A)[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])[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 NP0012217 (Xenoamicin A)InChI=1S/C64H109N13O15/c1-19-23-44(78)76-28-21-24-42(76)56(83)66-39(17)54(81)69-47(33(7)8)59(86)68-41(30-31(3)4)55(82)74-51(37(15)20-2)62(89)75-52-40(18)92-64(91)50(36(13)14)73-57(84)43-25-22-29-77(43)45(79)26-27-65-53(80)38(16)67-58(85)46(32(5)6)70-60(87)48(34(9)10)71-61(88)49(35(11)12)72-63(52)90/h31-43,46-52H,19-30H2,1-18H3,(H,65,80)(H,66,83)(H,67,85)(H,68,86)(H,69,81)(H,70,87)(H,71,88)(H,72,90)(H,73,84)(H,74,82)(H,75,89)/t37-,38-,39-,40-,41-,42+,43-,46+,47+,48-,49+,50+,51+,52-/m1/s1 3D Structure for NP0012217 (Xenoamicin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C64H109N13O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1300.6520 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1299.81661 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-6,19-dimethyl-1,4,8,11,14,17,20,24-octaoxo-3,10,13,16-tetrakis(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,3R)-N-[(3S,6R,7R,10S,13R,16S,19R,28aR)-3,10,13,16-tetraisopropyl-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(C)C)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C64H109N13O15/c1-19-23-44(78)76-28-21-24-42(76)56(83)66-39(17)54(81)69-47(33(7)8)59(86)68-41(30-31(3)4)55(82)74-51(37(15)20-2)62(89)75-52-40(18)92-64(91)50(36(13)14)73-57(84)43-25-22-29-77(43)45(79)26-27-65-53(80)38(16)67-58(85)46(32(5)6)70-60(87)48(34(9)10)71-61(88)49(35(11)12)72-63(52)90/h31-43,46-52H,19-30H2,1-18H3,(H,65,80)(H,66,83)(H,67,85)(H,68,86)(H,69,81)(H,70,87)(H,71,88)(H,72,90)(H,73,84)(H,74,82)(H,75,89)/t37-,38-,39-,40-,41-,42+,43-,46+,47+,48-,49+,50+,51+,52-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JQWFRQJTZVLPIQ-HSIBCVILSA-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 | NPA020259 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145720556 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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