Showing NP-Card for Mannopeptimycin δ (NP0004269)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:47:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mannopeptimycin δ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mannopeptimycin δ is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (2R,3S,4S,5R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 3-methylbutanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004269 (Mannopeptimycin δ)
Mrv1652307012117513D
183190 0 0 0 0 999 V2000
13.7257 3.5019 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6594 4.7209 1.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5207 5.8596 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2280 5.1879 1.0768 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4158 4.1425 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1885 4.3225 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9869 2.9486 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 1.9011 -0.5556 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2120 0.7062 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3795 0.5158 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9299 -0.5290 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6488 -0.5335 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -1.5218 -0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1448 -2.3119 -1.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9782 -3.5947 -1.7323 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2906 -3.3350 -2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 -2.7365 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -1.7701 -1.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8949 -1.6509 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 -1.3585 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -1.2851 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -0.9913 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -0.7592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -0.3986 -0.9101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5213 -1.5261 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2191 -2.3147 0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 -3.6915 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -4.3352 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 -4.5053 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3273 -5.9138 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5855 -6.7668 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -6.5690 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -7.0193 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -7.6567 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 -7.8673 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -7.4145 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 -6.7693 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -4.4042 -0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 -4.5255 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 -5.0801 -1.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 -4.0561 0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0366 -3.9687 -0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9244 -2.9102 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0815 -3.1056 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7360 -1.5270 -1.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5920 -1.5843 -1.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8557 -2.7205 -2.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8035 -0.4940 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9896 0.5525 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9860 0.8201 1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 1.4225 -0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8439 2.3160 -1.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8882 1.4912 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3976 3.5871 -1.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5270 4.7180 -0.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 4.5735 0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6562 3.9390 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9984 3.6336 2.5448 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4147 3.6490 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8276 3.5131 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4715 4.4052 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3308 5.6875 0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5921 6.7471 1.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4332 8.0181 0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2938 5.8285 -0.7698 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1701 7.1082 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8391 4.8519 -1.8279 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8666 4.7127 -2.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5483 3.4759 -1.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8088 2.8806 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 2.0140 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 1.6268 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 2.3189 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.4155 1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3398 -0.0495 2.8986 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9128 1.1475 3.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3177 -0.7554 5.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0997 -1.1300 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6967 -0.4424 -0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8676 0.5647 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7145 -0.7260 0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1973 -1.5752 1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8911 -0.7704 -1.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3544 0.2906 -2.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8685 0.4307 -2.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3115 1.5243 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7015 1.6055 -1.9382 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6803 1.8551 -2.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3426 3.6960 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1441 2.6481 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6989 3.2061 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0643 4.4747 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0130 6.4410 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4903 5.4453 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7116 6.5309 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1741 6.1027 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8231 5.4700 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1779 2.2961 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3892 0.7692 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2227 -0.0042 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9559 -1.3779 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3340 -2.1469 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 -1.8159 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8674 -4.2161 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5179 -4.1731 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3287 -2.6293 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -1.9235 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -1.4650 -3.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -0.9425 -3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 0.2497 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 0.2442 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 -2.1448 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1221 -5.8501 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 -6.7219 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3070 -7.8180 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 -6.8814 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 -8.0176 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 -8.3619 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -7.5962 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 -6.4650 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 -4.2114 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7323 -4.8239 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3727 -4.8889 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6343 -1.3313 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5446 -0.7658 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6356 -1.8633 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -2.8031 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7287 -0.5343 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 0.6823 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 2.4262 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1118 1.7705 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9545 3.9956 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 4.8653 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6629 4.2674 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5733 2.7999 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0225 2.4998 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3260 5.8616 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 6.6000 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6703 6.6741 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6970 8.4914 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3261 5.6837 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1937 7.2493 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9815 5.2973 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6824 5.2708 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6796 2.9347 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 0.8738 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 -0.8284 3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9267 1.1187 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 0.5486 3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 -0.3434 5.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 -0.3399 5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 -4.6779 3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -4.3034 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -1.6338 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -0.9908 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -0.6564 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -1.1729 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 -0.2049 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 1.1951 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 0.2105 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 -1.0790 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1733 0.0314 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1872 0.5714 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3741 -0.4631 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8174 1.6259 -3.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4693 2.3977 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 1.2263 -3.6407 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
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30 31 1 0 0 0 0
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87 20 1 0 0 0 0
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37 32 1 0 0 0 0
59 54 1 0 0 0 0
69 60 1 0 0 0 0
82 77 1 0 0 0 0
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1100 1 0 0 0 0
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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 1 0 0 0
13111 1 1 0 0 0
14112 1 6 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
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21117 1 0 0 0 0
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97183 1 0 0 0 0
M END
3D MOL for NP0004269 (Mannopeptimycin δ)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
13.7257 3.5019 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6594 4.7209 1.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5207 5.8596 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2280 5.1879 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4158 4.1425 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1885 4.3225 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9869 2.9486 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 1.9011 -0.5556 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2120 0.7062 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3795 0.5158 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9299 -0.5290 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6488 -0.5335 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -1.5218 -0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1448 -2.3119 -1.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9782 -3.5947 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2906 -3.3350 -2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 -2.7365 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -1.7701 -1.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8949 -1.6509 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 -1.3585 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -1.2851 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -0.9913 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -0.7592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -0.3986 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 -1.5261 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2191 -2.3147 0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3197 -4.3352 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 -4.5053 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3273 -5.9138 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5855 -6.7668 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -6.5690 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -7.0193 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -7.6567 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 -7.8673 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -7.4145 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 -6.7693 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -4.4042 -0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 -4.5255 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 -5.0801 -1.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 -4.0561 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -3.9687 -0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0815 -3.1056 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5270 4.7180 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 4.5735 0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6562 3.9390 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9984 3.6336 2.5448 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4147 3.6490 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8276 3.5131 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4715 4.4052 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3308 5.6875 0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5921 6.7471 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4332 8.0181 0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2938 5.8285 -0.7698 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1701 7.1082 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8391 4.8519 -1.8279 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8666 4.7127 -2.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5483 3.4759 -1.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8088 2.8806 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 2.0140 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 1.6268 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 2.3189 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.4155 1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3398 -0.0495 2.8986 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9128 1.1475 3.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -0.3583 3.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3177 -0.7554 5.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -2.1869 4.9827 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -2.6303 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 -3.9900 3.5210 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 -1.5169 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 -0.5148 0.4532 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -0.8865 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 -0.6544 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -0.8339 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -1.1300 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6967 -0.4424 -0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8676 0.5647 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7145 -0.7260 0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1973 -1.5752 1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8911 -0.7704 -1.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3544 0.2906 -2.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8685 0.4307 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3115 1.5243 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7015 1.6055 -1.9382 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6803 1.8551 -2.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3426 3.6960 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1441 2.6481 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6989 3.2061 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0643 4.4747 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0130 6.4410 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4903 5.4453 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7116 6.5309 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1741 6.1027 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8231 5.4700 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1779 2.2961 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3892 0.7692 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2227 -0.0042 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9559 -1.3779 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3340 -2.1469 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 -1.8159 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8674 -4.2161 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5179 -4.1731 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3287 -2.6293 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -1.9235 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -1.4650 -3.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -0.9425 -3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 0.2497 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 0.2442 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 -2.1448 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 -1.7378 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 -4.1355 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -5.8501 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 -6.7219 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2551 -6.4210 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -7.8180 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 -6.8814 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 -8.0176 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 -8.3619 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -7.5962 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 -6.4650 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 -4.2114 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7323 -4.8239 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3478 -3.1507 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3727 -4.8889 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6343 -1.3313 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5446 -0.7658 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6356 -1.8633 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -2.8031 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7287 -0.5343 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 0.6823 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 2.4262 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1118 1.7705 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9545 3.9956 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 4.8653 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0897 5.6917 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 4.2674 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5733 2.7999 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0225 2.4998 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3260 5.8616 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 6.6000 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6703 6.6741 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6970 8.4914 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3261 5.6837 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1937 7.2493 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9815 5.2973 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6824 5.2708 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1151 2.8930 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5124 3.5752 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 2.9347 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 0.8738 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 -0.8284 3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9267 1.1187 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 0.5486 3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 -0.3434 5.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 -0.3399 5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 -4.6779 3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -4.3034 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -1.6338 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -0.9908 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -0.6564 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -1.1729 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 -0.2049 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 1.1951 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 0.2105 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 -1.0790 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1733 0.0314 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1872 0.5714 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3741 -0.4631 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8174 1.6259 -3.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4693 2.3977 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 1.2263 -3.6407 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
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
29 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
51 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
80 81 1 0
80 82 1 0
74 83 1 0
83 84 1 0
84 85 2 0
23 86 1 0
86 87 2 0
18 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
11 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
93 96 1 0
96 97 1 0
96 8 1 0
90 13 1 0
87 20 1 0
84 25 1 0
37 32 1 0
59 54 1 0
69 60 1 0
82 77 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 1
13111 1 1
14112 1 6
15113 1 0
15114 1 0
16115 1 0
18116 1 1
21117 1 0
22118 1 0
24119 1 0
24120 1 0
25121 1 6
26122 1 0
29123 1 1
30124 1 1
31125 1 0
31126 1 0
31127 1 0
33128 1 0
34129 1 0
35130 1 0
36131 1 0
37132 1 0
38133 1 0
41134 1 0
41135 1 0
42136 1 0
45137 1 6
46138 1 0
46139 1 0
47140 1 0
48141 1 0
51142 1 6
52143 1 6
53144 1 0
54145 1 6
55146 1 0
55147 1 0
58148 1 0
58149 1 0
60150 1 1
62151 1 6
63152 1 0
63153 1 0
64154 1 0
65155 1 1
66156 1 0
67157 1 6
68158 1 0
69159 1 6
70160 1 0
71161 1 0
74162 1 6
75163 1 6
76164 1 0
77165 1 1
78166 1 0
78167 1 0
81168 1 0
81169 1 0
82170 1 0
83171 1 0
86172 1 0
87173 1 0
88174 1 6
89175 1 0
90176 1 1
91177 1 0
93178 1 6
94179 1 0
94180 1 0
95181 1 0
96182 1 6
97183 1 0
M END
3D SDF for NP0004269 (Mannopeptimycin δ)
Mrv1652307012117513D
183190 0 0 0 0 999 V2000
13.7257 3.5019 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6594 4.7209 1.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5207 5.8596 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2280 5.1879 1.0768 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4158 4.1425 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1885 4.3225 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9869 2.9486 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 1.9011 -0.5556 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2120 0.7062 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3795 0.5158 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9299 -0.5290 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6488 -0.5335 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -1.5218 -0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1448 -2.3119 -1.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9782 -3.5947 -1.7323 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2906 -3.3350 -2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 -2.7365 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -1.7701 -1.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8949 -1.6509 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 -1.3585 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -1.2851 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -0.9913 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -0.7592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -0.3986 -0.9101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5213 -1.5261 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2191 -2.3147 0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 -3.6915 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -4.3352 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 -4.5053 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3273 -5.9138 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5855 -6.7668 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -6.5690 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -7.0193 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -7.6567 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 -7.8673 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -7.4145 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 -6.7693 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -4.4042 -0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 -4.5255 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 -5.0801 -1.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 -4.0561 0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0366 -3.9687 -0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9244 -2.9102 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0815 -3.1056 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7360 -1.5270 -1.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5920 -1.5843 -1.9521 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8557 -2.7205 -2.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8035 -0.4940 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9896 0.5525 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9860 0.8201 1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 1.4225 -0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8439 2.3160 -1.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8882 1.4912 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3976 3.5871 -1.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5270 4.7180 -0.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5563 4.5735 0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6562 3.9390 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9984 3.6336 2.5448 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4147 3.6490 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8276 3.5131 0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4715 4.4052 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3308 5.6875 0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5921 6.7471 1.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4332 8.0181 0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2938 5.8285 -0.7698 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1701 7.1082 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8391 4.8519 -1.8279 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8666 4.7127 -2.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5483 3.4759 -1.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8088 2.8806 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 2.0140 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 1.6268 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 2.3189 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.4155 1.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3398 -0.0495 2.8986 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9128 1.1475 3.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -0.3583 3.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3177 -0.7554 5.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3490 -2.1869 4.9827 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -2.6303 3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0902 -3.9900 3.5210 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 -1.5169 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 -0.5148 0.4532 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -0.8865 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 -0.6544 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -0.8339 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -1.1300 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6967 -0.4424 -0.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8676 0.5647 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7145 -0.7260 0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1973 -1.5752 1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8911 -0.7704 -1.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3544 0.2906 -2.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8685 0.4307 -2.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3115 1.5243 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7015 1.6055 -1.9382 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6803 1.8551 -2.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3426 3.6960 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1441 2.6481 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6989 3.2061 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0643 4.4747 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0130 6.4410 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4903 5.4453 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7116 6.5309 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1741 6.1027 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8231 5.4700 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1779 2.2961 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3892 0.7692 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2227 -0.0042 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9559 -1.3779 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3340 -2.1469 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 -1.8159 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8674 -4.2161 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5179 -4.1731 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3287 -2.6293 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -1.9235 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -1.4650 -3.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6120 -0.9425 -3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 0.2497 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 0.2442 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 -2.1448 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 -1.7378 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 -4.1355 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -5.8501 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 -6.7219 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2551 -6.4210 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -7.8180 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 -6.8814 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 -8.0176 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 -8.3619 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -7.5962 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 -6.4650 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 -4.2114 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7323 -4.8239 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3478 -3.1507 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3727 -4.8889 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6343 -1.3313 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5446 -0.7658 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6356 -1.8633 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -2.8031 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7287 -0.5343 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 0.6823 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 2.4262 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1118 1.7705 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9545 3.9956 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 4.8653 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0897 5.6917 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 4.2674 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5733 2.7999 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0225 2.4998 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3260 5.8616 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0114 6.6000 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6703 6.6741 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6970 8.4914 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3261 5.6837 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1937 7.2493 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9815 5.2973 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6824 5.2708 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1151 2.8930 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5124 3.5752 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 2.9347 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 0.8738 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 -0.8284 3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9267 1.1187 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 0.5486 3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 -0.3434 5.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 -0.3399 5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 -4.6779 3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -4.3034 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9636 -1.6338 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -0.9908 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -0.6564 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -1.1729 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 -0.2049 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 1.1951 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 0.2105 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 -1.0790 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1733 0.0314 -3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1872 0.5714 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3741 -0.4631 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8174 1.6259 -3.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4693 2.3977 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7816 1.2263 -3.6407 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 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 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 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 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
29 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 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
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
51 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
74 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
23 86 1 0 0 0 0
86 87 2 0 0 0 0
18 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
11 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
93 96 1 0 0 0 0
96 97 1 0 0 0 0
96 8 1 0 0 0 0
90 13 1 0 0 0 0
87 20 1 0 0 0 0
84 25 1 0 0 0 0
37 32 1 0 0 0 0
59 54 1 0 0 0 0
69 60 1 0 0 0 0
82 77 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 1 0 0 0
13111 1 1 0 0 0
14112 1 6 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
16115 1 0 0 0 0
18116 1 1 0 0 0
21117 1 0 0 0 0
22118 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
25121 1 6 0 0 0
26122 1 0 0 0 0
29123 1 1 0 0 0
30124 1 1 0 0 0
31125 1 0 0 0 0
31126 1 0 0 0 0
31127 1 0 0 0 0
33128 1 0 0 0 0
34129 1 0 0 0 0
35130 1 0 0 0 0
36131 1 0 0 0 0
37132 1 0 0 0 0
38133 1 0 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
42136 1 0 0 0 0
45137 1 6 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
51142 1 6 0 0 0
52143 1 6 0 0 0
53144 1 0 0 0 0
54145 1 6 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
60150 1 1 0 0 0
62151 1 6 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
64154 1 0 0 0 0
65155 1 1 0 0 0
66156 1 0 0 0 0
67157 1 6 0 0 0
68158 1 0 0 0 0
69159 1 6 0 0 0
70160 1 0 0 0 0
71161 1 0 0 0 0
74162 1 6 0 0 0
75163 1 6 0 0 0
76164 1 0 0 0 0
77165 1 1 0 0 0
78166 1 0 0 0 0
78167 1 0 0 0 0
81168 1 0 0 0 0
81169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 0 0 0 0
86172 1 0 0 0 0
87173 1 0 0 0 0
88174 1 6 0 0 0
89175 1 0 0 0 0
90176 1 1 0 0 0
91177 1 0 0 0 0
93178 1 6 0 0 0
94179 1 0 0 0 0
94180 1 0 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>
NP0004269
> <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])(O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-42(81)32(20-74)94-57(47(49)86)97-48-33(21-75)95-56(46(85)44(48)83)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)55-45(84)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>
RDNRSBATEDWAIA-MLAUZXNOSA-N
> <FORMULA>
C59H86N12O26
> <MOLECULAR_WEIGHT>
1379.395
> <EXACT_MASS>
1378.577620937
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
135.93020399691528
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,5R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 3-methylbutanoate
> <ALOGPS_LOGP>
-1.67
> <JCHEM_LOGP>
-10.275619976950836
> <ALOGPS_LOGS>
-2.79
> <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>
602.07
> <JCHEM_REFRACTIVITY>
321.0898000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,5R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004269 (Mannopeptimycin δ)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
13.7257 3.5019 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6594 4.7209 1.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5207 5.8596 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2280 5.1879 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4158 4.1425 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1885 4.3225 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9869 2.9486 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2341 1.9011 -0.5556 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2120 0.7062 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3795 0.5158 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9299 -0.5290 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6488 -0.5335 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8261 -1.5218 -0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1448 -2.3119 -1.5628 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9782 -3.5947 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2906 -3.3350 -2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 -2.7365 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -1.7701 -1.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8949 -1.6509 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 -1.3585 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -1.2851 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -0.9913 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -0.7592 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -0.3986 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 -1.5261 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2191 -2.3147 0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 -3.6915 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -4.3352 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 -4.5053 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3273 -5.9138 1.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5855 -6.7668 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -6.5690 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -7.0193 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -7.6567 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 -7.8673 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -7.4145 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 -6.7693 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 -4.4042 -0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 -4.5255 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004269 (Mannopeptimycin δ)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 13.726 3.502 2.133 0.00 0.00 C+0 HETATM 2 C UNK 0 13.659 4.721 1.262 0.00 0.00 C+0 HETATM 3 C UNK 0 14.521 5.860 1.781 0.00 0.00 C+0 HETATM 4 C UNK 0 12.228 5.188 1.077 0.00 0.00 C+0 HETATM 5 C UNK 0 11.416 4.143 0.447 0.00 0.00 C+0 HETATM 6 O UNK 0 10.188 4.322 0.249 0.00 0.00 O+0 HETATM 7 O UNK 0 11.987 2.949 0.063 0.00 0.00 O+0 HETATM 8 C UNK 0 11.234 1.901 -0.556 0.00 0.00 C+0 HETATM 9 C UNK 0 11.212 0.706 0.333 0.00 0.00 C+0 HETATM 10 O UNK 0 12.380 0.516 1.037 0.00 0.00 O+0 HETATM 11 C UNK 0 10.930 -0.529 -0.503 0.00 0.00 C+0 HETATM 12 O UNK 0 9.649 -0.534 -1.021 0.00 0.00 O+0 HETATM 13 C UNK 0 8.826 -1.522 -0.473 0.00 0.00 C+0 HETATM 14 C UNK 0 8.145 -2.312 -1.563 0.00 0.00 C+0 HETATM 15 C UNK 0 8.978 -3.595 -1.732 0.00 0.00 C+0 HETATM 16 O UNK 0 10.291 -3.335 -2.043 0.00 0.00 O+0 HETATM 17 O UNK 0 6.871 -2.736 -1.260 0.00 0.00 O+0 HETATM 18 C UNK 0 5.940 -1.770 -1.022 0.00 0.00 C+0 HETATM 19 O UNK 0 4.895 -1.651 -1.921 0.00 0.00 O+0 HETATM 20 C UNK 0 3.562 -1.359 -1.621 0.00 0.00 C+0 HETATM 21 C UNK 0 2.635 -1.285 -2.656 0.00 0.00 C+0 HETATM 22 C UNK 0 1.305 -0.991 -2.409 0.00 0.00 C+0 HETATM 23 C UNK 0 0.839 -0.759 -1.134 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.550 -0.399 -0.910 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.521 -1.526 -0.657 0.00 0.00 C+0 HETATM 26 N UNK 0 -1.219 -2.315 0.501 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.381 -3.692 0.710 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.320 -4.335 1.037 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.619 -4.505 0.609 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.327 -5.914 1.018 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.586 -6.767 0.946 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.201 -6.569 0.354 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.120 -7.019 1.077 0.00 0.00 C+0 HETATM 34 C UNK 0 0.956 -7.657 0.511 0.00 0.00 C+0 HETATM 35 C UNK 0 0.973 -7.867 -0.862 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.113 -7.415 -1.586 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.199 -6.769 -1.001 0.00 0.00 C+0 HETATM 38 N UNK 0 -3.298 -4.404 -0.644 0.00 0.00 N+0 HETATM 39 C UNK 0 -4.682 -4.526 -0.838 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.100 -5.080 -1.914 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.708 -4.056 0.115 0.00 0.00 C+0 HETATM 42 N UNK 0 -7.037 -3.969 -0.435 0.00 0.00 N+0 HETATM 43 C UNK 0 -7.924 -2.910 -0.452 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.082 -3.106 0.082 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.736 -1.527 -1.017 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.592 -1.584 -1.952 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.856 -2.720 -2.785 0.00 0.00 O+0 HETATM 48 N UNK 0 -7.803 -0.494 -0.052 0.00 0.00 N+0 HETATM 49 C UNK 0 -6.990 0.553 0.341 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.986 0.820 1.603 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.117 1.423 -0.451 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.844 2.316 -1.404 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.888 1.491 -1.922 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.398 3.587 -1.038 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.527 4.718 -0.589 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.556 4.574 0.881 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.656 3.939 1.213 0.00 0.00 C+0 HETATM 58 N UNK 0 -7.998 3.634 2.545 0.00 0.00 N+0 HETATM 59 N UNK 0 -8.415 3.649 0.002 0.00 0.00 N+0 HETATM 60 C UNK 0 -9.828 3.513 0.031 0.00 0.00 C+0 HETATM 61 O UNK 0 -10.472 4.405 0.899 0.00 0.00 O+0 HETATM 62 C UNK 0 -10.331 5.688 0.399 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.592 6.747 1.450 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.433 8.018 0.894 0.00 0.00 O+0 HETATM 65 C UNK 0 -11.294 5.829 -0.770 0.00 0.00 C+0 HETATM 66 O UNK 0 -11.170 7.108 -1.350 0.00 0.00 O+0 HETATM 67 C UNK 0 -10.839 4.852 -1.828 0.00 0.00 C+0 HETATM 68 O UNK 0 -11.867 4.713 -2.756 0.00 0.00 O+0 HETATM 69 C UNK 0 -10.548 3.476 -1.264 0.00 0.00 C+0 HETATM 70 O UNK 0 -11.809 2.881 -1.002 0.00 0.00 O+0 HETATM 71 N UNK 0 -5.004 2.014 0.231 0.00 0.00 N+0 HETATM 72 C UNK 0 -4.292 1.627 1.368 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.376 2.319 2.414 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.385 0.416 1.490 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.340 -0.050 2.899 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.913 1.147 3.622 0.00 0.00 O+0 HETATM 77 C UNK 0 -4.634 -0.358 3.578 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.318 -0.755 5.034 0.00 0.00 C+0 HETATM 79 N UNK 0 -4.349 -2.187 4.983 0.00 0.00 N+0 HETATM 80 C UNK 0 -4.900 -2.630 3.885 0.00 0.00 C+0 HETATM 81 N UNK 0 -5.090 -3.990 3.521 0.00 0.00 N+0 HETATM 82 N UNK 0 -5.291 -1.517 3.083 0.00 0.00 N+0 HETATM 83 N UNK 0 -3.652 -0.515 0.453 0.00 0.00 N+0 HETATM 84 C UNK 0 -2.865 -0.887 -0.640 0.00 0.00 C+0 HETATM 85 O UNK 0 -3.341 -0.654 -1.820 0.00 0.00 O+0 HETATM 86 C UNK 0 1.752 -0.834 -0.111 0.00 0.00 C+0 HETATM 87 C UNK 0 3.100 -1.130 -0.346 0.00 0.00 C+0 HETATM 88 C UNK 0 6.697 -0.442 -0.868 0.00 0.00 C+0 HETATM 89 O UNK 0 5.868 0.565 -0.443 0.00 0.00 O+0 HETATM 90 C UNK 0 7.715 -0.726 0.242 0.00 0.00 C+0 HETATM 91 O UNK 0 7.197 -1.575 1.206 0.00 0.00 O+0 HETATM 92 O UNK 0 11.891 -0.770 -1.438 0.00 0.00 O+0 HETATM 93 C UNK 0 12.354 0.291 -2.156 0.00 0.00 C+0 HETATM 94 C UNK 0 13.868 0.431 -2.067 0.00 0.00 C+0 HETATM 95 O UNK 0 14.312 1.524 -2.806 0.00 0.00 O+0 HETATM 96 C UNK 0 11.701 1.605 -1.938 0.00 0.00 C+0 HETATM 97 O UNK 0 10.680 1.855 -2.891 0.00 0.00 O+0 HETATM 98 H UNK 0 14.343 3.696 3.047 0.00 0.00 H+0 HETATM 99 H UNK 0 14.144 2.648 1.561 0.00 0.00 H+0 HETATM 100 H UNK 0 12.699 3.206 2.433 0.00 0.00 H+0 HETATM 101 H UNK 0 14.064 4.475 0.257 0.00 0.00 H+0 HETATM 102 H UNK 0 14.013 6.441 2.585 0.00 0.00 H+0 HETATM 103 H UNK 0 15.490 5.445 2.075 0.00 0.00 H+0 HETATM 104 H UNK 0 14.712 6.531 0.898 0.00 0.00 H+0 HETATM 105 H UNK 0 12.174 6.103 0.468 0.00 0.00 H+0 HETATM 106 H UNK 0 11.823 5.470 2.082 0.00 0.00 H+0 HETATM 107 H UNK 0 10.178 2.296 -0.605 0.00 0.00 H+0 HETATM 108 H UNK 0 10.389 0.769 1.091 0.00 0.00 H+0 HETATM 109 H UNK 0 12.223 -0.004 1.864 0.00 0.00 H+0 HETATM 110 H UNK 0 10.956 -1.378 0.245 0.00 0.00 H+0 HETATM 111 H UNK 0 9.334 -2.147 0.264 0.00 0.00 H+0 HETATM 112 H UNK 0 8.210 -1.816 -2.560 0.00 0.00 H+0 HETATM 113 H UNK 0 8.867 -4.216 -0.837 0.00 0.00 H+0 HETATM 114 H UNK 0 8.518 -4.173 -2.585 0.00 0.00 H+0 HETATM 115 H UNK 0 10.329 -2.629 -2.719 0.00 0.00 H+0 HETATM 116 H UNK 0 5.514 -1.924 0.014 0.00 0.00 H+0 HETATM 117 H UNK 0 2.980 -1.465 -3.684 0.00 0.00 H+0 HETATM 118 H UNK 0 0.612 -0.943 -3.248 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.552 0.250 0.021 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.901 0.244 -1.758 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.464 -2.145 -1.613 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.799 -1.738 1.316 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.373 -4.136 1.385 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.122 -5.850 2.140 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.103 -6.722 -0.002 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.255 -6.421 1.755 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.307 -7.818 1.236 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.077 -6.881 2.156 0.00 0.00 H+0 HETATM 129 H UNK 0 1.813 -8.018 1.065 0.00 0.00 H+0 HETATM 130 H UNK 0 1.806 -8.362 -1.311 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.066 -7.596 -2.666 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.991 -6.465 -1.665 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.664 -4.211 -1.482 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.732 -4.824 0.929 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.348 -3.151 0.591 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.373 -4.889 -0.886 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.634 -1.331 -1.707 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.545 -0.766 -2.688 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.636 -1.863 -1.479 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.800 -2.803 -2.990 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.729 -0.534 0.518 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.575 0.682 -1.148 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.166 2.426 -2.306 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.112 1.771 -2.843 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.955 3.996 -1.946 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.575 4.865 -1.026 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.090 5.692 -0.754 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.663 4.267 3.328 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.573 2.800 2.777 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.023 2.500 0.518 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.326 5.862 0.014 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.011 6.600 2.357 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.670 6.674 1.747 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.697 8.491 1.353 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.326 5.684 -0.440 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.194 7.249 -1.499 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.982 5.297 -2.342 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.682 5.271 -3.566 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.115 2.893 -2.060 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.512 3.575 -1.019 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.680 2.935 -0.270 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.361 0.874 1.302 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.619 -0.828 3.097 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.927 1.119 3.710 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.299 0.549 3.631 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.102 -0.343 5.708 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.337 -0.340 5.297 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.316 -4.678 3.513 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.041 -4.303 3.253 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.964 -1.634 2.291 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.604 -0.991 0.501 0.00 0.00 H+0 HETATM 172 H UNK 0 1.394 -0.656 0.890 0.00 0.00 H+0 HETATM 173 H UNK 0 3.771 -1.173 0.489 0.00 0.00 H+0 HETATM 174 H UNK 0 7.268 -0.205 -1.780 0.00 0.00 H+0 HETATM 175 H UNK 0 5.639 1.195 -1.175 0.00 0.00 H+0 HETATM 176 H UNK 0 8.110 0.211 0.638 0.00 0.00 H+0 HETATM 177 H UNK 0 6.583 -1.079 1.803 0.00 0.00 H+0 HETATM 178 H UNK 0 12.173 0.031 -3.248 0.00 0.00 H+0 HETATM 179 H UNK 0 14.187 0.571 -1.020 0.00 0.00 H+0 HETATM 180 H UNK 0 14.374 -0.463 -2.491 0.00 0.00 H+0 HETATM 181 H UNK 0 13.817 1.626 -3.659 0.00 0.00 H+0 HETATM 182 H UNK 0 12.469 2.398 -2.191 0.00 0.00 H+0 HETATM 183 H UNK 0 10.782 1.226 -3.641 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 96 107 CONECT 9 8 10 11 108 CONECT 10 9 109 CONECT 11 9 12 92 110 CONECT 12 11 13 CONECT 13 12 14 90 111 CONECT 14 13 15 17 112 CONECT 15 14 16 113 114 CONECT 16 15 115 CONECT 17 14 18 CONECT 18 17 19 88 116 CONECT 19 18 20 CONECT 20 19 21 87 CONECT 21 20 22 117 CONECT 22 21 23 118 CONECT 23 22 24 86 CONECT 24 23 25 119 120 CONECT 25 24 26 84 121 CONECT 26 25 27 122 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 38 123 CONECT 30 29 31 32 124 CONECT 31 30 125 126 127 CONECT 32 30 33 37 CONECT 33 32 34 128 CONECT 34 33 35 129 CONECT 35 34 36 130 CONECT 36 35 37 131 CONECT 37 36 32 132 CONECT 38 29 39 133 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 134 135 CONECT 42 41 43 136 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 48 137 CONECT 46 45 47 138 139 CONECT 47 46 140 CONECT 48 45 49 141 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 71 142 CONECT 52 51 53 54 143 CONECT 53 52 144 CONECT 54 52 55 59 145 CONECT 55 54 56 146 147 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 148 149 CONECT 59 57 60 54 CONECT 60 59 61 69 150 CONECT 61 60 62 CONECT 62 61 63 65 151 CONECT 63 62 64 152 153 CONECT 64 63 154 CONECT 65 62 66 67 155 CONECT 66 65 156 CONECT 67 65 68 69 157 CONECT 68 67 158 CONECT 69 67 70 60 159 CONECT 70 69 160 CONECT 71 51 72 161 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 83 162 CONECT 75 74 76 77 163 CONECT 76 75 164 CONECT 77 75 78 82 165 CONECT 78 77 79 166 167 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 168 169 CONECT 82 80 77 170 CONECT 83 74 84 171 CONECT 84 83 85 25 CONECT 85 84 CONECT 86 23 87 172 CONECT 87 86 20 173 CONECT 88 18 89 90 174 CONECT 89 88 175 CONECT 90 88 91 13 176 CONECT 91 90 177 CONECT 92 11 93 CONECT 93 92 94 96 178 CONECT 94 93 95 179 180 CONECT 95 94 181 CONECT 96 93 97 8 182 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 13 CONECT 112 14 CONECT 113 15 CONECT 114 15 CONECT 115 16 CONECT 116 18 CONECT 117 21 CONECT 118 22 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 26 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 31 CONECT 127 31 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 36 CONECT 132 37 CONECT 133 38 CONECT 134 41 CONECT 135 41 CONECT 136 42 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 47 CONECT 141 48 CONECT 142 51 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 55 CONECT 148 58 CONECT 149 58 CONECT 150 60 CONECT 151 62 CONECT 152 63 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 74 CONECT 163 75 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 78 CONECT 168 81 CONECT 169 81 CONECT 170 82 CONECT 171 83 CONECT 172 86 CONECT 173 87 CONECT 174 88 CONECT 175 89 CONECT 176 90 CONECT 177 91 CONECT 178 93 CONECT 179 94 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 NP0004269 (Mannopeptimycin δ)[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])(O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H] INCHI for NP0004269 (Mannopeptimycin δ)InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-42(81)32(20-74)94-57(47(49)86)97-48-33(21-75)95-56(46(85)44(48)83)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)55-45(84)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 NP0004269 (Mannopeptimycin δ) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H86N12O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1379.3950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1378.57762 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,5R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4R,5S,6R)-6-(4-{[(2R,5R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC3=CC=C(C[C@H]4NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C(NC4=O)[C@@H](O)[C@@H]4CN=C(N)N4)[C@@H](O)[C@@H]4CN=C(N)N4[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](C)C4=CC=CC=C4)C=C3)[C@@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-42(81)32(20-74)94-57(47(49)86)97-48-33(21-75)95-56(46(85)44(48)83)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)55-45(84)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 | RDNRSBATEDWAIA-MLAUZXNOSA-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 | NPA006502 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439665 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
