Showing NP-Card for Mannopeptimycin γ (NP0004268)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:47:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mannopeptimycin γ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mannopeptimycin γ is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (2R,3S,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,8R,11S,17S)-3,6,9,12,15,18-hexahydroxy-8-[(S)-hydroxy[(4S)-2-imino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazolidin-4-yl]methyl]-5-[(S)-hydroxy[(4S)-2-iminoimidazolidin-4-yl]methyl]-11-(hydroxymethyl)-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]methyl}phenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-methylbutanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004268 (Mannopeptimycin γ)
Mrv1652307012117513D
183190 0 0 0 0 999 V2000
15.4830 1.1292 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1769 1.6157 -2.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3718 2.3141 -3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9884 2.5868 -2.9351 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7938 1.8730 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2824 0.8880 -2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2535 2.3428 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1537 1.8031 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6971 1.2741 0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5450 0.2161 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4306 2.4891 1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0819 2.0683 2.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3626 3.5213 1.6601 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9220 4.7121 2.4096 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6645 4.3049 3.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6337 3.8729 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0952 2.8379 -0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2437 2.1362 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9189 2.0763 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9495 2.6876 1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1755 3.8669 0.5542 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1178 4.6356 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 1.9316 1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 0.8102 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7031 0.0768 1.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.7714 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 -1.0286 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -1.9078 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -2.5693 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -3.5775 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5394 -3.1535 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3691 -4.2917 -0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 -5.3163 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -6.5160 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -5.2972 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5360 -6.6852 1.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1099 -6.6944 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -7.6752 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -7.4852 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -8.4916 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0103 -9.9813 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 -8.9396 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -4.3337 1.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 -4.2918 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 -3.8642 3.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 -4.6257 1.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9277 -3.7551 2.6288 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8858 -2.9154 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1068 -3.1040 2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6719 -1.8026 1.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8902 -2.4310 -0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1565 -3.0375 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.1244 1.2733 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 0.1421 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 0.8410 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9914 0.8516 -0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8643 2.0827 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8057 2.5914 -1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 1.8714 -0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0496 1.0828 -1.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2011 1.8380 -1.4623 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1535 2.9940 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1876 3.9858 -1.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9728 3.1483 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6142 4.4535 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5770 5.3177 -0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5630 6.6532 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2689 7.1751 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8926 6.5729 1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7560 7.0647 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.0100 6.1871 1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.7145 4.7531 1.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0118 -1.0025 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 -1.9939 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -1.8690 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -2.2797 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -1.4325 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -0.0693 0.9845 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5513 -1.3452 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6213 0.6392 -0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8586 0.5282 -1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4017 1.9488 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5653 0.8090 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8964 0.2330 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9005 0.7415 -3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3927 3.4052 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2817 1.8743 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4818 2.1392 -4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2530 3.4595 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8308 2.9027 -3.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7070 0.9369 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8758 1.0524 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9915 -0.5973 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1367 2.8026 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8486 1.4962 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6505 3.0333 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0694 5.3036 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4721 5.4189 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6065 4.6579 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5971 3.2490 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 2.6444 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5852 3.2200 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 4.4466 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 3.5381 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 4.8008 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 0.9627 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 -0.5260 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -2.0484 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -4.1874 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 -4.2583 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6955 -4.3995 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -4.9575 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -7.0652 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -7.6361 3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1972 -6.6841 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 -5.8750 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7186 -6.5371 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5460 -10.9520 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -9.1722 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -3.3565 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -5.6805 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8612 -3.8044 3.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5199 -1.0778 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0845 -3.9300 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6548 4.4131 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6846 7.1738 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3665 8.2786 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4771 6.9889 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4923 -3.7617 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 0.2415 -5.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 0.5041 -6.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 0.3095 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 0.0210 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -2.8144 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -1.2474 3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4474 -0.0944 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4723 -1.9989 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5694 0.0971 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8584 -0.3656 -1.6613 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
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33 35 1 0 0 0 0
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43 38 1 0 0 0 0
65 60 1 0 0 0 0
75 66 1 0 0 0 0
88 83 1 0 0 0 0
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3104 1 0 0 0 0
4105 1 0 0 0 0
4106 1 0 0 0 0
8107 1 6 0 0 0
9108 1 1 0 0 0
10109 1 0 0 0 0
11110 1 6 0 0 0
12111 1 0 0 0 0
13112 1 1 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
15115 1 0 0 0 0
17116 1 6 0 0 0
19117 1 6 0 0 0
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M END
3D MOL for NP0004268 (Mannopeptimycin γ)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
15.4830 1.1292 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1769 1.6157 -2.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3718 2.3141 -3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9884 2.5868 -2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7938 1.8730 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2824 0.8880 -2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2535 2.3428 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1537 1.8031 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6971 1.2741 0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5450 0.2161 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4306 2.4891 1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0819 2.0683 2.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3626 3.5213 1.6601 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9220 4.7121 2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6645 4.3049 3.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6337 3.8729 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0952 2.8379 -0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2437 2.1362 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9189 2.0763 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9495 2.6876 1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1755 3.8669 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1178 4.6356 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 1.9316 1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 0.8102 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7031 0.0768 1.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.7714 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 -1.0286 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -1.9078 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -2.5693 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -3.5775 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 -3.1535 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.8300 -5.3163 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -6.5160 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -5.2972 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5360 -6.6852 1.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1099 -6.6944 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -7.6752 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -7.4852 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -8.4916 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -9.7554 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 -9.9813 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 -8.9396 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -4.3337 1.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5535 -3.8642 3.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9944 0.1421 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 0.8410 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9914 0.8516 -0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8643 2.0827 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8057 2.5914 -1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 1.8714 -0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0496 1.0828 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2011 1.8380 -1.4623 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1535 2.9940 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1876 3.9858 -1.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9728 3.1483 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6142 4.4535 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5770 5.3177 -0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5630 6.6532 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2689 7.1751 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8926 6.5729 1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7560 7.0647 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8912 7.2133 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0100 6.1871 1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3737 6.7188 2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7145 4.7531 1.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2616 4.2373 2.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6614 1.2739 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 0.4724 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 0.9909 -2.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 -0.9164 -0.8874 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7355 -1.9881 -1.7878 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9990 -3.2131 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -1.7770 -2.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9292 -2.8222 -3.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0332 -2.1920 -4.7644 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 -0.9069 -4.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 0.0224 -5.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 -0.5779 -3.4557 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0118 -1.0025 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 -1.9939 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -1.8690 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -2.2797 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -1.4325 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -0.0693 0.9845 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5513 -1.3452 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6213 0.6392 -0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8586 0.5282 -1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4017 1.9488 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5653 0.8090 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8964 0.2330 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9005 0.7415 -3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3927 3.4052 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2817 1.8743 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4818 2.1392 -4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2530 3.4595 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8308 2.9027 -3.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7070 0.9369 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8758 1.0524 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9915 -0.5973 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1367 2.8026 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8486 1.4962 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6505 3.0333 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0694 5.3036 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4721 5.4189 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6065 4.6579 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5971 3.2490 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 2.6444 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5852 3.2200 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 4.4466 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 3.5381 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 4.8008 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 0.9627 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 -0.5260 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -2.0484 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -4.1874 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 -4.2583 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -2.7929 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -4.3995 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -4.9575 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -7.0652 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -7.6361 3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1972 -6.6841 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 -5.8750 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7186 -6.5371 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5876 -8.3707 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 -10.5664 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -10.9520 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -9.1722 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -3.3565 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -5.6805 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1655 -4.7061 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8612 -3.8044 3.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5199 -1.0778 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9478 -1.6374 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1010 -3.1301 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0845 -3.9300 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6918 -1.7265 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4112 0.1790 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 2.8945 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 3.5119 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4854 1.5133 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4609 0.7603 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4364 0.1459 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0293 4.8258 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1297 3.8807 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6548 4.4131 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6846 7.1738 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3665 8.2786 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4771 6.9889 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 6.6553 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5284 8.0876 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7035 7.3612 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1091 6.2704 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3465 7.7068 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6284 4.1710 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9837 3.7926 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 2.3059 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 -1.0592 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 -2.2894 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6732 -3.0548 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 -1.8221 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 -2.9484 -4.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 -3.7617 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 0.2415 -5.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 0.5041 -6.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 0.3095 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 0.0210 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -2.8144 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -1.2474 3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4474 -0.0944 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4723 -1.9989 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5694 0.0971 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8584 -0.3656 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
13 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
35 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
57 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 2 0
86 87 1 0
86 88 1 0
80 89 1 0
89 90 1 0
90 91 2 0
29 92 1 0
92 93 2 0
24 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
17 8 1 0
96 19 1 0
93 26 1 0
90 31 1 0
43 38 1 0
65 60 1 0
75 66 1 0
88 83 1 0
1 98 1 0
1 99 1 0
1100 1 0
2101 1 6
3102 1 0
3103 1 0
3104 1 0
4105 1 0
4106 1 0
8107 1 6
9108 1 1
10109 1 0
11110 1 6
12111 1 0
13112 1 1
14113 1 0
14114 1 0
15115 1 0
17116 1 6
19117 1 6
20118 1 1
21119 1 0
21120 1 0
22121 1 0
24122 1 6
27123 1 0
28124 1 0
30125 1 0
30126 1 0
31127 1 6
32128 1 0
35129 1 1
36130 1 1
37131 1 0
37132 1 0
37133 1 0
39134 1 0
40135 1 0
41136 1 0
42137 1 0
43138 1 0
44139 1 0
47140 1 0
47141 1 0
48142 1 0
51143 1 1
52144 1 0
52145 1 0
53146 1 0
54147 1 0
57148 1 6
58149 1 1
59150 1 0
60151 1 1
61152 1 0
61153 1 0
64154 1 0
64155 1 0
66156 1 1
68157 1 6
69158 1 0
69159 1 0
70160 1 0
71161 1 1
72162 1 0
73163 1 1
74164 1 0
75165 1 6
76166 1 0
77167 1 0
80168 1 1
81169 1 6
82170 1 0
83171 1 1
84172 1 0
84173 1 0
87174 1 0
87175 1 0
88176 1 0
89177 1 0
92178 1 0
93179 1 0
94180 1 1
95181 1 0
96182 1 6
97183 1 0
M END
3D SDF for NP0004268 (Mannopeptimycin γ)
Mrv1652307012117513D
183190 0 0 0 0 999 V2000
15.4830 1.1292 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1769 1.6157 -2.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3718 2.3141 -3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9884 2.5868 -2.9351 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7938 1.8730 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2824 0.8880 -2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2535 2.3428 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1537 1.8031 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6971 1.2741 0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5450 0.2161 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4306 2.4891 1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0819 2.0683 2.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3626 3.5213 1.6601 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9220 4.7121 2.4096 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6645 4.3049 3.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6337 3.8729 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0952 2.8379 -0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2437 2.1362 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9189 2.0763 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9495 2.6876 1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1755 3.8669 0.5542 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1178 4.6356 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 1.9316 1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 0.8102 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7031 0.0768 1.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.7714 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 -1.0286 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -1.9078 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -2.5693 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -3.5775 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5394 -3.1535 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3691 -4.2917 -0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 -5.3163 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -6.5160 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -5.2972 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5360 -6.6852 1.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1099 -6.6944 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -7.6752 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -7.4852 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -8.4916 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -9.7554 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 -9.9813 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 -8.9396 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -4.3337 1.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 -4.2918 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 -3.8642 3.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 -4.6257 1.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9277 -3.7551 2.6288 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8858 -2.9154 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1068 -3.1040 2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6719 -1.8026 1.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8902 -2.4310 -0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1565 -3.0375 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.1244 1.2733 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 0.1421 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 0.8410 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9914 0.8516 -0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8643 2.0827 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8057 2.5914 -1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 1.8714 -0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0496 1.0828 -1.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2011 1.8380 -1.4623 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1535 2.9940 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1876 3.9858 -1.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9728 3.1483 -0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6142 4.4535 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5770 5.3177 -0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5630 6.6532 -0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2689 7.1751 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8926 6.5729 1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7560 7.0647 0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8912 7.2133 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0100 6.1871 1.6230 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3737 6.7188 2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7145 4.7531 1.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2616 4.2373 2.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6614 1.2739 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 0.4724 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 0.9909 -2.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 -0.9164 -0.8874 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7355 -1.9881 -1.7878 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9990 -3.2131 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -1.7770 -2.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9292 -2.8222 -3.8055 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0332 -2.1920 -4.7644 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 -0.9069 -4.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 0.0224 -5.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 -0.5779 -3.4557 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0118 -1.0025 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 -1.9939 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -1.8690 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -2.2797 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -1.4325 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -0.0693 0.9845 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5513 -1.3452 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6213 0.6392 -0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8586 0.5282 -1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4017 1.9488 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5653 0.8090 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8964 0.2330 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9005 0.7415 -3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3927 3.4052 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2817 1.8743 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4818 2.1392 -4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2530 3.4595 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8308 2.9027 -3.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7070 0.9369 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8758 1.0524 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9915 -0.5973 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1367 2.8026 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8486 1.4962 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6505 3.0333 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0694 5.3036 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4721 5.4189 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6065 4.6579 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5971 3.2490 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 2.6444 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5852 3.2200 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 4.4466 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 3.5381 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9045 4.8008 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 0.9627 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 -0.5260 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -2.0484 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -4.1874 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 -4.2583 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -2.7929 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -4.3995 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -4.9575 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -7.0652 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -7.6361 3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1972 -6.6841 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 -5.8750 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7186 -6.5371 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5876 -8.3707 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 -10.5664 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -10.9520 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -9.1722 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -3.3565 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -5.6805 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1655 -4.7061 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8612 -3.8044 3.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5199 -1.0778 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9478 -1.6374 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1010 -3.1301 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0845 -3.9300 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6918 -1.7265 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4112 0.1790 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 2.8945 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 3.5119 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4854 1.5133 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4609 0.7603 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4364 0.1459 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0293 4.8258 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1297 3.8807 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6548 4.4131 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6846 7.1738 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3665 8.2786 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4771 6.9889 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 6.6553 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5284 8.0876 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7035 7.3612 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1091 6.2704 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3465 7.7068 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6284 4.1710 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9837 3.7926 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 2.3059 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 -1.0592 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 -2.2894 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6732 -3.0548 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 -1.8221 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 -2.9484 -4.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 -3.7617 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 0.2415 -5.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 0.5041 -6.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 0.3095 -3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 0.0210 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -2.8144 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -1.2474 3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4474 -0.0944 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4723 -1.9989 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5694 0.0971 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8584 -0.3656 -1.6613 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 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
9 11 1 0 0 0 0
11 12 1 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
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 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
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
35 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 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
62 63 2 0 0 0 0
63 64 1 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 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
57 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
80 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
29 92 1 0 0 0 0
92 93 2 0 0 0 0
24 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
17 8 1 0 0 0 0
96 19 1 0 0 0 0
93 26 1 0 0 0 0
90 31 1 0 0 0 0
43 38 1 0 0 0 0
65 60 1 0 0 0 0
75 66 1 0 0 0 0
88 83 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
2101 1 6 0 0 0
3102 1 0 0 0 0
3103 1 0 0 0 0
3104 1 0 0 0 0
4105 1 0 0 0 0
4106 1 0 0 0 0
8107 1 6 0 0 0
9108 1 1 0 0 0
10109 1 0 0 0 0
11110 1 6 0 0 0
12111 1 0 0 0 0
13112 1 1 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
15115 1 0 0 0 0
17116 1 6 0 0 0
19117 1 6 0 0 0
20118 1 1 0 0 0
21119 1 0 0 0 0
21120 1 0 0 0 0
22121 1 0 0 0 0
24122 1 6 0 0 0
27123 1 0 0 0 0
28124 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 6 0 0 0
32128 1 0 0 0 0
35129 1 1 0 0 0
36130 1 1 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 0 0 0 0
41136 1 0 0 0 0
42137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
47140 1 0 0 0 0
47141 1 0 0 0 0
48142 1 0 0 0 0
51143 1 1 0 0 0
52144 1 0 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
57148 1 6 0 0 0
58149 1 1 0 0 0
59150 1 0 0 0 0
60151 1 1 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
66156 1 1 0 0 0
68157 1 6 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
70160 1 0 0 0 0
71161 1 1 0 0 0
72162 1 0 0 0 0
73163 1 1 0 0 0
74164 1 0 0 0 0
75165 1 6 0 0 0
76166 1 0 0 0 0
77167 1 0 0 0 0
80168 1 1 0 0 0
81169 1 6 0 0 0
82170 1 0 0 0 0
83171 1 1 0 0 0
84172 1 0 0 0 0
84173 1 0 0 0 0
87174 1 0 0 0 0
87175 1 0 0 0 0
88176 1 0 0 0 0
89177 1 0 0 0 0
92178 1 0 0 0 0
93179 1 0 0 0 0
94180 1 1 0 0 0
95181 1 0 0 0 0
96182 1 6 0 0 0
97183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004268
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@]([H])(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C3=O)[C@@]([H])(O[H])[C@@]3([H])N([H])C(=NC3([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]3([H])N(C(=NC3([H])[H])N([H])[H])[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])O[H])[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-44(83)42(81)32(20-74)94-57(49)97-48-33(21-75)95-56(47(86)45(48)84)92-26-11-9-24(10-12-26)14-27-51(88)69-37(39(78)28-15-63-58(60)67-28)54(91)70-38(40(79)30-16-64-59(61)71(30)55-46(85)43(82)41(80)31(19-73)93-55)53(90)66-29(18-72)50(87)62-17-34(76)68-36(52(89)65-27)23(3)25-7-5-4-6-8-25/h4-12,22-23,27-33,36-49,55-57,72-75,78-86H,13-21H2,1-3H3,(H2,61,64)(H,62,87)(H,65,89)(H,66,90)(H,68,76)(H,69,88)(H,70,91)(H3,60,63,67)/t23-,27+,28-,29-,30-,31+,32+,33+,36-,37+,38+,39-,40-,41+,42+,43-,44-,45+,46-,47-,48+,49-,55-,56-,57+/m0/s1
> <INCHI_KEY>
LQDGLZHMYAZZLB-PNQUAVNZSA-N
> <FORMULA>
C59H86N12O26
> <MOLECULAR_WEIGHT>
1379.395
> <EXACT_MASS>
1378.577620937
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
137.8889641301961
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,8R,11S,17S)-8-[(R)-[(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-5-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]methyl}phenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-methylbutanoate
> <ALOGPS_LOGP>
-1.68
> <JCHEM_LOGP>
-10.275619976950836
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.336379853091875
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643033806644977
> <JCHEM_PKA_STRONGEST_BASIC>
9.96571228255358
> <JCHEM_POLAR_SURFACE_AREA>
602.0700000000002
> <JCHEM_REFRACTIVITY>
321.0898000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.31e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,8R,11S,17S)-8-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl](hydroxy)methyl]-5-[(S)-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl](hydroxy)methyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]methyl}phenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004268 (Mannopeptimycin γ)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
15.4830 1.1292 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1769 1.6157 -2.9629 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3718 2.3141 -3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9884 2.5868 -2.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7938 1.8730 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2824 0.8880 -2.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2535 2.3428 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1537 1.8031 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6971 1.2741 0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5450 0.2161 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4306 2.4891 1.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0819 2.0683 2.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3626 3.5213 1.6601 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9220 4.7121 2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6645 4.3049 3.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6337 3.8729 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0952 2.8379 -0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2437 2.1362 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9189 2.0763 0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9495 2.6876 1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1755 3.8669 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1178 4.6356 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 1.9316 1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 0.8102 1.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7031 0.0768 1.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.7714 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 -1.0286 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5721 -1.9078 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -2.5693 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -3.5775 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 -3.1535 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3691 -4.2917 -0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 -5.3163 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -6.5160 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -5.2972 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5360 -6.6852 1.9918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1099 -6.6944 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -7.6752 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -7.4852 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -8.4916 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -9.7554 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 -9.9813 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004268 (Mannopeptimycin γ)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 15.483 1.129 -1.559 0.00 0.00 C+0 HETATM 2 C UNK 0 15.177 1.616 -2.963 0.00 0.00 C+0 HETATM 3 C UNK 0 16.372 2.314 -3.522 0.00 0.00 C+0 HETATM 4 C UNK 0 13.988 2.587 -2.935 0.00 0.00 C+0 HETATM 5 C UNK 0 12.794 1.873 -2.381 0.00 0.00 C+0 HETATM 6 O UNK 0 12.282 0.888 -2.933 0.00 0.00 O+0 HETATM 7 O UNK 0 12.254 2.343 -1.205 0.00 0.00 O+0 HETATM 8 C UNK 0 11.154 1.803 -0.553 0.00 0.00 C+0 HETATM 9 C UNK 0 11.697 1.274 0.792 0.00 0.00 C+0 HETATM 10 O UNK 0 12.545 0.216 0.562 0.00 0.00 O+0 HETATM 11 C UNK 0 12.431 2.489 1.374 0.00 0.00 C+0 HETATM 12 O UNK 0 13.082 2.068 2.506 0.00 0.00 O+0 HETATM 13 C UNK 0 11.363 3.521 1.660 0.00 0.00 C+0 HETATM 14 C UNK 0 11.922 4.712 2.410 0.00 0.00 C+0 HETATM 15 O UNK 0 12.665 4.305 3.525 0.00 0.00 O+0 HETATM 16 O UNK 0 10.634 3.873 0.559 0.00 0.00 O+0 HETATM 17 C UNK 0 10.095 2.838 -0.154 0.00 0.00 C+0 HETATM 18 O UNK 0 9.244 2.136 0.693 0.00 0.00 O+0 HETATM 19 C UNK 0 7.919 2.076 0.232 0.00 0.00 C+0 HETATM 20 C UNK 0 6.949 2.688 1.169 0.00 0.00 C+0 HETATM 21 C UNK 0 6.176 3.867 0.554 0.00 0.00 C+0 HETATM 22 O UNK 0 7.118 4.636 -0.119 0.00 0.00 O+0 HETATM 23 O UNK 0 6.071 1.932 1.833 0.00 0.00 O+0 HETATM 24 C UNK 0 5.611 0.810 1.202 0.00 0.00 C+0 HETATM 25 O UNK 0 4.703 0.077 1.974 0.00 0.00 O+0 HETATM 26 C UNK 0 3.747 -0.771 1.452 0.00 0.00 C+0 HETATM 27 C UNK 0 3.556 -1.029 0.112 0.00 0.00 C+0 HETATM 28 C UNK 0 2.572 -1.908 -0.338 0.00 0.00 C+0 HETATM 29 C UNK 0 1.737 -2.569 0.540 0.00 0.00 C+0 HETATM 30 C UNK 0 0.768 -3.578 0.151 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.539 -3.154 -0.459 0.00 0.00 C+0 HETATM 32 N UNK 0 -1.369 -4.292 -0.729 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.830 -5.316 0.103 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.788 -6.516 -0.452 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.350 -5.297 1.476 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.536 -6.685 1.992 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.110 -6.694 3.416 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.140 -7.675 1.109 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.231 -7.485 0.323 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.719 -8.492 -0.463 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.122 -9.755 -0.494 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.010 -9.981 0.293 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.554 -8.940 1.068 0.00 0.00 C+0 HETATM 44 N UNK 0 -3.349 -4.334 1.756 0.00 0.00 N+0 HETATM 45 C UNK 0 -4.571 -4.292 2.393 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.553 -3.864 3.635 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.955 -4.626 1.991 0.00 0.00 C+0 HETATM 48 N UNK 0 -6.928 -3.755 2.629 0.00 0.00 N+0 HETATM 49 C UNK 0 -7.886 -2.915 2.075 0.00 0.00 C+0 HETATM 50 O UNK 0 -9.107 -3.104 2.443 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.672 -1.803 1.091 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.890 -2.431 -0.261 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.156 -3.038 -0.262 0.00 0.00 O+0 HETATM 54 N UNK 0 -6.438 -1.124 1.273 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.994 0.142 0.936 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.491 0.841 1.907 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.991 0.852 -0.355 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.864 2.083 -0.377 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.806 2.591 -1.693 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.305 1.871 -0.081 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.050 1.083 -1.095 0.00 0.00 C+0 HETATM 62 N UNK 0 -10.201 1.838 -1.462 0.00 0.00 N+0 HETATM 63 C UNK 0 -10.153 2.994 -0.940 0.00 0.00 C+0 HETATM 64 N UNK 0 -11.188 3.986 -1.136 0.00 0.00 N+0 HETATM 65 N UNK 0 -8.973 3.148 -0.166 0.00 0.00 N+0 HETATM 66 C UNK 0 -8.614 4.454 0.414 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.577 5.318 -0.654 0.00 0.00 O+0 HETATM 68 C UNK 0 -8.563 6.653 -0.367 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.269 7.175 0.187 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.893 6.573 1.366 0.00 0.00 O+0 HETATM 71 C UNK 0 -9.756 7.065 0.432 0.00 0.00 C+0 HETATM 72 O UNK 0 -10.891 7.213 -0.362 0.00 0.00 O+0 HETATM 73 C UNK 0 -10.010 6.187 1.623 0.00 0.00 C+0 HETATM 74 O UNK 0 -9.374 6.719 2.760 0.00 0.00 O+0 HETATM 75 C UNK 0 -9.714 4.753 1.403 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.262 4.237 2.643 0.00 0.00 O+0 HETATM 77 N UNK 0 -4.661 1.274 -0.748 0.00 0.00 N+0 HETATM 78 C UNK 0 -3.631 0.472 -1.279 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.913 0.991 -2.188 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.290 -0.916 -0.887 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.736 -1.988 -1.788 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.999 -3.213 -1.113 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.903 -1.777 -2.670 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.929 -2.822 -3.805 0.00 0.00 C+0 HETATM 85 N UNK 0 -4.033 -2.192 -4.764 0.00 0.00 N+0 HETATM 86 C UNK 0 -3.981 -0.907 -4.556 0.00 0.00 C+0 HETATM 87 N UNK 0 -3.206 0.022 -5.305 0.00 0.00 N+0 HETATM 88 N UNK 0 -4.834 -0.578 -3.456 0.00 0.00 N+0 HETATM 89 N UNK 0 -2.012 -1.002 -0.248 0.00 0.00 N+0 HETATM 90 C UNK 0 -1.146 -1.994 0.171 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.781 -1.869 1.420 0.00 0.00 O+0 HETATM 92 C UNK 0 1.961 -2.280 1.888 0.00 0.00 C+0 HETATM 93 C UNK 0 2.905 -1.433 2.347 0.00 0.00 C+0 HETATM 94 C UNK 0 6.886 -0.069 0.985 0.00 0.00 C+0 HETATM 95 O UNK 0 6.551 -1.345 0.607 0.00 0.00 O+0 HETATM 96 C UNK 0 7.621 0.639 -0.120 0.00 0.00 C+0 HETATM 97 O UNK 0 6.859 0.528 -1.280 0.00 0.00 O+0 HETATM 98 H UNK 0 15.402 1.949 -0.808 0.00 0.00 H+0 HETATM 99 H UNK 0 16.565 0.809 -1.512 0.00 0.00 H+0 HETATM 100 H UNK 0 14.896 0.233 -1.275 0.00 0.00 H+0 HETATM 101 H UNK 0 14.900 0.742 -3.590 0.00 0.00 H+0 HETATM 102 H UNK 0 16.393 3.405 -3.316 0.00 0.00 H+0 HETATM 103 H UNK 0 17.282 1.874 -3.051 0.00 0.00 H+0 HETATM 104 H UNK 0 16.482 2.139 -4.620 0.00 0.00 H+0 HETATM 105 H UNK 0 14.253 3.459 -2.324 0.00 0.00 H+0 HETATM 106 H UNK 0 13.831 2.903 -3.966 0.00 0.00 H+0 HETATM 107 H UNK 0 10.707 0.937 -1.082 0.00 0.00 H+0 HETATM 108 H UNK 0 10.876 1.052 1.499 0.00 0.00 H+0 HETATM 109 H UNK 0 11.992 -0.597 0.441 0.00 0.00 H+0 HETATM 110 H UNK 0 13.137 2.803 0.580 0.00 0.00 H+0 HETATM 111 H UNK 0 13.849 1.496 2.210 0.00 0.00 H+0 HETATM 112 H UNK 0 10.650 3.033 2.385 0.00 0.00 H+0 HETATM 113 H UNK 0 11.069 5.304 2.857 0.00 0.00 H+0 HETATM 114 H UNK 0 12.472 5.419 1.768 0.00 0.00 H+0 HETATM 115 H UNK 0 13.607 4.658 3.477 0.00 0.00 H+0 HETATM 116 H UNK 0 9.597 3.249 -1.057 0.00 0.00 H+0 HETATM 117 H UNK 0 7.906 2.644 -0.715 0.00 0.00 H+0 HETATM 118 H UNK 0 7.585 3.220 1.960 0.00 0.00 H+0 HETATM 119 H UNK 0 5.779 4.447 1.401 0.00 0.00 H+0 HETATM 120 H UNK 0 5.442 3.538 -0.182 0.00 0.00 H+0 HETATM 121 H UNK 0 6.904 4.801 -1.059 0.00 0.00 H+0 HETATM 122 H UNK 0 5.258 0.963 0.176 0.00 0.00 H+0 HETATM 123 H UNK 0 4.199 -0.526 -0.613 0.00 0.00 H+0 HETATM 124 H UNK 0 2.490 -2.048 -1.402 0.00 0.00 H+0 HETATM 125 H UNK 0 0.556 -4.187 1.086 0.00 0.00 H+0 HETATM 126 H UNK 0 1.324 -4.258 -0.574 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.188 -2.793 -1.515 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.696 -4.399 -1.752 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.397 -4.957 2.071 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.476 -7.065 2.199 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.781 -7.636 3.942 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.197 -6.684 3.437 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.633 -5.875 3.978 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.719 -6.537 0.309 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.588 -8.371 -1.098 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.481 -10.566 -1.105 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.546 -10.952 0.272 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.666 -9.172 1.678 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.038 -3.357 1.397 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.110 -5.681 2.396 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.165 -4.706 0.939 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.861 -3.804 3.704 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.520 -1.078 1.207 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.948 -1.637 -1.029 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.101 -3.130 -0.574 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.085 -3.930 0.101 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.692 -1.726 1.791 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.411 0.179 -1.117 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.474 2.894 0.265 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.447 3.512 -1.733 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.485 1.513 0.976 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.461 0.760 -1.971 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.436 0.146 -0.594 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.029 4.826 -1.710 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.130 3.881 -0.702 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.655 4.413 0.929 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.685 7.174 -1.367 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.367 8.279 0.260 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.477 6.989 -0.563 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.906 6.655 1.445 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.528 8.088 0.837 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.704 7.361 -1.308 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.109 6.270 1.856 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.347 7.707 2.594 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.628 4.171 1.170 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.984 3.793 3.137 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.403 2.306 -0.637 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.045 -1.059 0.023 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.808 -2.289 -2.394 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.673 -3.055 -0.377 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.875 -1.822 -2.181 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.955 -2.948 -4.168 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.492 -3.762 -3.470 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.200 0.242 -5.044 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.645 0.504 -6.135 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.321 0.310 -3.244 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.628 0.021 -0.025 0.00 0.00 H+0 HETATM 178 H UNK 0 1.324 -2.814 2.614 0.00 0.00 H+0 HETATM 179 H UNK 0 3.027 -1.247 3.412 0.00 0.00 H+0 HETATM 180 H UNK 0 7.447 -0.094 1.928 0.00 0.00 H+0 HETATM 181 H UNK 0 6.472 -1.999 1.353 0.00 0.00 H+0 HETATM 182 H UNK 0 8.569 0.097 -0.299 0.00 0.00 H+0 HETATM 183 H UNK 0 6.858 -0.366 -1.661 0.00 0.00 H+0 CONECT 1 2 98 99 100 CONECT 2 1 3 4 101 CONECT 3 2 102 103 104 CONECT 4 2 5 105 106 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 17 107 CONECT 9 8 10 11 108 CONECT 10 9 109 CONECT 11 9 12 13 110 CONECT 12 11 111 CONECT 13 11 14 16 112 CONECT 14 13 15 113 114 CONECT 15 14 115 CONECT 16 13 17 CONECT 17 16 18 8 116 CONECT 18 17 19 CONECT 19 18 20 96 117 CONECT 20 19 21 23 118 CONECT 21 20 22 119 120 CONECT 22 21 121 CONECT 23 20 24 CONECT 24 23 25 94 122 CONECT 25 24 26 CONECT 26 25 27 93 CONECT 27 26 28 123 CONECT 28 27 29 124 CONECT 29 28 30 92 CONECT 30 29 31 125 126 CONECT 31 30 32 90 127 CONECT 32 31 33 128 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 44 129 CONECT 36 35 37 38 130 CONECT 37 36 131 132 133 CONECT 38 36 39 43 CONECT 39 38 40 134 CONECT 40 39 41 135 CONECT 41 40 42 136 CONECT 42 41 43 137 CONECT 43 42 38 138 CONECT 44 35 45 139 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 140 141 CONECT 48 47 49 142 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 54 143 CONECT 52 51 53 144 145 CONECT 53 52 146 CONECT 54 51 55 147 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 77 148 CONECT 58 57 59 60 149 CONECT 59 58 150 CONECT 60 58 61 65 151 CONECT 61 60 62 152 153 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 154 155 CONECT 65 63 66 60 CONECT 66 65 67 75 156 CONECT 67 66 68 CONECT 68 67 69 71 157 CONECT 69 68 70 158 159 CONECT 70 69 160 CONECT 71 68 72 73 161 CONECT 72 71 162 CONECT 73 71 74 75 163 CONECT 74 73 164 CONECT 75 73 76 66 165 CONECT 76 75 166 CONECT 77 57 78 167 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 89 168 CONECT 81 80 82 83 169 CONECT 82 81 170 CONECT 83 81 84 88 171 CONECT 84 83 85 172 173 CONECT 85 84 86 CONECT 86 85 87 88 CONECT 87 86 174 175 CONECT 88 86 83 176 CONECT 89 80 90 177 CONECT 90 89 91 31 CONECT 91 90 CONECT 92 29 93 178 CONECT 93 92 26 179 CONECT 94 24 95 96 180 CONECT 95 94 181 CONECT 96 94 97 19 182 CONECT 97 96 183 CONECT 98 1 CONECT 99 1 CONECT 100 1 CONECT 101 2 CONECT 102 3 CONECT 103 3 CONECT 104 3 CONECT 105 4 CONECT 106 4 CONECT 107 8 CONECT 108 9 CONECT 109 10 CONECT 110 11 CONECT 111 12 CONECT 112 13 CONECT 113 14 CONECT 114 14 CONECT 115 15 CONECT 116 17 CONECT 117 19 CONECT 118 20 CONECT 119 21 CONECT 120 21 CONECT 121 22 CONECT 122 24 CONECT 123 27 CONECT 124 28 CONECT 125 30 CONECT 126 30 CONECT 127 31 CONECT 128 32 CONECT 129 35 CONECT 130 36 CONECT 131 37 CONECT 132 37 CONECT 133 37 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 47 CONECT 141 47 CONECT 142 48 CONECT 143 51 CONECT 144 52 CONECT 145 52 CONECT 146 53 CONECT 147 54 CONECT 148 57 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 64 CONECT 155 64 CONECT 156 66 CONECT 157 68 CONECT 158 69 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 77 CONECT 168 80 CONECT 169 81 CONECT 170 82 CONECT 171 83 CONECT 172 84 CONECT 173 84 CONECT 174 87 CONECT 175 87 CONECT 176 88 CONECT 177 89 CONECT 178 92 CONECT 179 93 CONECT 180 94 CONECT 181 95 CONECT 182 96 CONECT 183 97 MASTER 0 0 0 0 0 0 0 0 183 0 380 0 END SMILES for NP0004268 (Mannopeptimycin γ)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@]([H])(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C3=O)[C@@]([H])(O[H])[C@@]3([H])N([H])C(=NC3([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]3([H])N(C(=NC3([H])[H])N([H])[H])[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])O[H])[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004268 (Mannopeptimycin γ)InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-44(83)42(81)32(20-74)94-57(49)97-48-33(21-75)95-56(47(86)45(48)84)92-26-11-9-24(10-12-26)14-27-51(88)69-37(39(78)28-15-63-58(60)67-28)54(91)70-38(40(79)30-16-64-59(61)71(30)55-46(85)43(82)41(80)31(19-73)93-55)53(90)66-29(18-72)50(87)62-17-34(76)68-36(52(89)65-27)23(3)25-7-5-4-6-8-25/h4-12,22-23,27-33,36-49,55-57,72-75,78-86H,13-21H2,1-3H3,(H2,61,64)(H,62,87)(H,65,89)(H,66,90)(H,68,76)(H,69,88)(H,70,91)(H3,60,63,67)/t23-,27+,28-,29-,30-,31+,32+,33+,36-,37+,38+,39-,40-,41+,42+,43-,44-,45+,46-,47-,48+,49-,55-,56-,57+/m0/s1 3D Structure for NP0004268 (Mannopeptimycin γ) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H86N12O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1379.3950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1378.57762 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,8R,11S,17S)-8-[(R)-[(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-5-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]methyl}phenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,8R,11S,17S)-8-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl](hydroxy)methyl]-5-[(S)-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl](hydroxy)methyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]methyl}phenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@H](OC2=CC=C(C[C@H]3NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C(NC3=O)[C@@H](O)[C@@H]3CN=C(N)N3)[C@@H](O)[C@@H]3CN=C(N)N3[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](C)C3=CC=CC=C3)C=C2)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-44(83)42(81)32(20-74)94-57(49)97-48-33(21-75)95-56(47(86)45(48)84)92-26-11-9-24(10-12-26)14-27-51(88)69-37(39(78)28-15-63-58(60)67-28)54(91)70-38(40(79)30-16-64-59(61)71(30)55-46(85)43(82)41(80)31(19-73)93-55)53(90)66-29(18-72)50(87)62-17-34(76)68-36(52(89)65-27)23(3)25-7-5-4-6-8-25/h4-12,22-23,27-33,36-49,55-57,72-75,78-86H,13-21H2,1-3H3,(H2,61,64)(H,62,87)(H,65,89)(H,66,90)(H,68,76)(H,69,88)(H,70,91)(H3,60,63,67)/t23-,27+,28-,29-,30-,31+,32+,33+,36-,37?,38+,39-,40-,41+,42+,43-,44-,45+,46-,47-,48+,49-,55-,56-,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LQDGLZHMYAZZLB-PNQUAVNZSA-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 | NPA005706 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584679 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
