Showing NP-Card for Mannopeptimycin ε (NP0004270)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:47:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004270 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mannopeptimycin ε | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mannopeptimycin ε is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (2R,3S,4R,5S,6R)-6-{[(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-2-(hydroxymethyl)oxan-3-yl 3-methylbutanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004270 (Mannopeptimycin ε)
Mrv1652307012117513D
183190 0 0 0 0 999 V2000
17.4874 -0.6731 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2407 -0.6251 0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2421 0.2660 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6124 -0.1592 1.5858 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4456 -0.0980 2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5346 -0.0044 3.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -0.1473 1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9894 -0.1050 2.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1640 -1.3359 2.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7602 -1.8801 3.9372 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8913 -2.0088 4.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0599 -1.2170 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2357 -0.1272 2.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0756 -0.2111 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -0.4037 2.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1946 -1.5697 1.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8549 -2.5924 2.7322 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9186 -2.8217 3.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 -1.3558 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 -0.3160 1.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0330 0.4371 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 0.9301 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.7845 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 1.3130 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 2.0375 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 2.6327 -1.9738 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8487 1.7917 -2.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2263 1.3742 -4.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 0.8389 -5.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 1.4045 -6.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -0.3388 -5.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8250 -0.7744 -6.7349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4010 -1.1312 -7.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.9986 -6.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -2.1593 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -3.2659 -8.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -4.2675 -7.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 -4.1058 -6.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -2.9703 -5.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9812 -0.1598 -4.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 -0.9447 -4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -1.7325 -3.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3357 -1.0865 -5.3384 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5030 -0.5071 -4.7020 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9570 -0.6521 -3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 0.4238 -2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2193 -1.8975 -2.6289 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7516 -2.0244 -2.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9482 -3.3302 -1.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -2.1371 -1.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -1.6394 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7777 -2.5059 0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2031 -0.3044 0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1537 -0.1373 1.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8968 1.0566 2.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5950 -0.3042 1.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0728 0.9148 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4824 0.9125 0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7212 0.2533 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0464 0.1126 2.3268 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4955 -0.2691 2.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2995 -0.6597 3.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3755 0.4616 4.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1739 0.1816 5.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7298 -0.1411 6.1814 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8709 0.8913 5.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0791 -0.9227 6.3693 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7506 -0.5417 7.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0862 -1.2294 5.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9755 -2.2232 5.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 -1.7345 4.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6144 -2.8787 4.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -0.2519 0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 0.7272 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 1.2991 1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 1.1482 -0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7445 2.5906 -1.0622 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0179 2.9968 -2.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 3.3750 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0638 3.3599 -0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2932 4.6314 -1.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 5.4457 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2641 6.8128 -1.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 4.8138 -0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.4071 -1.4384 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 0.6923 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -0.2093 -1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 2.1788 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 1.6619 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 0.6204 2.1411 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1990 0.2332 3.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 0.8980 2.1297 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4923 1.6699 3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0219 1.1152 1.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2335 2.2365 2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2386 1.1809 2.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8688 1.7108 3.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0958 0.2491 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2356 -0.7412 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1091 -1.5350 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8626 -1.6796 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5043 0.3711 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2242 -0.2115 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2457 1.2660 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3812 -0.8175 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0388 0.8759 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3750 -0.0901 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8258 -2.1036 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2690 -2.8739 3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0730 -1.1562 4.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6849 -1.6879 5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9346 -0.1320 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2594 -0.5570 3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -2.1656 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 -2.3358 3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6940 -3.5951 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6728 -3.1673 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 -0.7146 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 0.2191 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 1.1865 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 3.4896 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 3.2017 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 2.4675 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 1.5003 -4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 -1.1775 -4.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 0.0360 -7.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -0.3043 -7.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 -2.0957 -7.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -1.2417 -6.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -1.3902 -8.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -3.3840 -9.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7865 -5.1409 -7.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 -4.9147 -5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -2.9531 -5.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 0.8005 -4.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1301 -0.6415 -6.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5570 -2.1662 -5.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0682 0.1124 -5.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0613 -2.7979 -3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1345 -1.2759 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2253 -1.9889 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4542 -3.3649 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 -2.9432 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4172 0.5466 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 -0.9543 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 1.3609 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6717 1.8533 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8634 0.8326 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4091 0.8052 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6082 -0.6921 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -1.0868 3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4180 1.1035 6.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3558 -1.0468 5.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6832 -0.3663 7.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 1.6620 6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4654 -1.8357 6.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 0.4044 7.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6458 -0.3111 5.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9536 -2.0175 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2364 -3.5122 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -0.9822 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 0.7542 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 3.0549 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 2.3703 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5813 3.0506 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7870 3.1468 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 2.5954 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8976 6.9872 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5635 7.6253 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 5.2594 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 -0.6885 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 2.7573 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 1.7843 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 1.6083 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -0.4061 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5018 1.5077 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 1.0279 4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2356 1.1675 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3329 2.9363 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9637 1.9348 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5707 2.6497 3.7467 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
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28 29 1 0 0 0 0
29 30 2 0 0 0 0
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31 32 1 0 0 0 0
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92 15 1 0 0 0 0
89 22 1 0 0 0 0
86 27 1 0 0 0 0
39 34 1 0 0 0 0
61 56 1 0 0 0 0
71 62 1 0 0 0 0
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2101 1 1 0 0 0
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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 1 0 0 0
9108 1 6 0 0 0
10109 1 0 0 0 0
10110 1 0 0 0 0
11111 1 0 0 0 0
13112 1 1 0 0 0
15113 1 1 0 0 0
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17115 1 0 0 0 0
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18117 1 0 0 0 0
20118 1 1 0 0 0
23119 1 0 0 0 0
24120 1 0 0 0 0
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96182 1 6 0 0 0
97183 1 0 0 0 0
M END
3D MOL for NP0004270 (Mannopeptimycin ε)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
17.4874 -0.6731 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2407 -0.6251 0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2421 0.2660 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6124 -0.1592 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4456 -0.0980 2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5346 -0.0044 3.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -0.1473 1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9894 -0.1050 2.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1640 -1.3359 2.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7602 -1.8801 3.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8913 -2.0088 4.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0599 -1.2170 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2357 -0.1272 2.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0756 -0.2111 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -0.4037 2.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1946 -1.5697 1.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8549 -2.5924 2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9186 -2.8217 3.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 -1.3558 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 -0.3160 1.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0330 0.4371 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 0.9301 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.7845 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 1.3130 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 2.0375 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 2.6327 -1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2520 -1.7325 -3.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3755 0.4616 4.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1739 0.1816 5.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7298 -0.1411 6.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8709 0.8913 5.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0791 -0.9227 6.3693 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7506 -0.5417 7.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0862 -1.2294 5.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9755 -2.2232 5.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 -1.7345 4.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6144 -2.8787 4.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -0.2519 0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 0.7272 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 1.2991 1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 1.1482 -0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7445 2.5906 -1.0622 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.6395 3.3750 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.2932 4.6314 -1.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 5.4457 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3568 4.8138 -0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3660 0.6923 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -0.2093 -1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7254 1.6619 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 0.6204 2.1411 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1990 0.2332 3.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 0.8980 2.1297 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4923 1.6699 3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0219 1.1152 1.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2335 2.2365 2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2386 1.1809 2.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8688 1.7108 3.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0958 0.2491 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2356 -0.7412 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1091 -1.5350 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8626 -1.6796 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5043 0.3711 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2242 -0.2115 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2457 1.2660 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3812 -0.8175 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0388 0.8759 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3750 -0.0901 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8258 -2.1036 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2690 -2.8739 3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0730 -1.1562 4.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6849 -1.6879 5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9346 -0.1320 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2594 -0.5570 3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -2.1656 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 -2.3358 3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6940 -3.5951 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6728 -3.1673 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 -0.7146 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 0.2191 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 1.1865 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 3.4896 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 3.2017 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 2.4675 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 1.5003 -4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 -1.1775 -4.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 0.0360 -7.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -0.3043 -7.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2182 -1.2417 -6.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -1.3902 -8.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1301 -0.6415 -6.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0613 -2.7979 -3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4542 -3.3649 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 -2.9432 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4172 0.5466 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 -0.9543 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 1.3609 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7801 -1.1893 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6717 1.8533 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8634 0.8326 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4091 0.8052 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6082 -0.6921 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -1.0868 3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4180 1.1035 6.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3558 -1.0468 5.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6832 -0.3663 7.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 1.6620 6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4654 -1.8357 6.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 0.4044 7.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6458 -0.3111 5.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7279 -1.7895 6.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9536 -2.0175 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2364 -3.5122 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -0.9822 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 0.7542 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 3.0549 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 2.3703 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5813 3.0506 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7870 3.1468 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 2.5954 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8976 6.9872 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5635 7.6253 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 5.2594 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 -0.6885 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 2.7573 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 1.7843 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 1.6083 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -0.4061 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5018 1.5077 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 1.0279 4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2356 1.1675 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3329 2.9363 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9637 1.9348 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5707 2.6497 3.7467 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
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
31 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
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65 66 1 0
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67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
53 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
80 81 1 0
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76 85 1 0
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25 88 1 0
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20 90 1 0
90 91 1 0
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13 94 1 0
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96 8 1 0
92 15 1 0
89 22 1 0
86 27 1 0
39 34 1 0
61 56 1 0
71 62 1 0
84 79 1 0
1 98 1 0
1 99 1 0
1100 1 0
2101 1 1
3102 1 0
3103 1 0
3104 1 0
4105 1 0
4106 1 0
8107 1 1
9108 1 6
10109 1 0
10110 1 0
11111 1 0
13112 1 1
15113 1 1
16114 1 6
17115 1 0
17116 1 0
18117 1 0
20118 1 1
23119 1 0
24120 1 0
26121 1 0
26122 1 0
27123 1 6
28124 1 0
31125 1 1
32126 1 6
33127 1 0
33128 1 0
33129 1 0
35130 1 0
36131 1 0
37132 1 0
38133 1 0
39134 1 0
40135 1 0
43136 1 0
43137 1 0
44138 1 0
47139 1 6
48140 1 0
48141 1 0
49142 1 0
50143 1 0
53144 1 6
54145 1 1
55146 1 0
56147 1 6
57148 1 0
57149 1 0
60150 1 0
60151 1 0
62152 1 6
64153 1 1
65154 1 0
65155 1 0
66156 1 0
67157 1 1
68158 1 0
69159 1 6
70160 1 0
71161 1 6
72162 1 0
73163 1 0
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77165 1 1
78166 1 0
79167 1 1
80168 1 0
80169 1 0
83170 1 0
83171 1 0
84172 1 0
85173 1 0
88174 1 0
89175 1 0
90176 1 6
91177 1 0
92178 1 6
93179 1 0
94180 1 6
95181 1 0
96182 1 6
97183 1 0
M END
3D SDF for NP0004270 (Mannopeptimycin ε)
Mrv1652307012117513D
183190 0 0 0 0 999 V2000
17.4874 -0.6731 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2407 -0.6251 0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2421 0.2660 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6124 -0.1592 1.5858 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4456 -0.0980 2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5346 -0.0044 3.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -0.1473 1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9894 -0.1050 2.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1640 -1.3359 2.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7602 -1.8801 3.9372 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8913 -2.0088 4.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0599 -1.2170 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2357 -0.1272 2.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0756 -0.2111 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -0.4037 2.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1946 -1.5697 1.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8549 -2.5924 2.7322 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9186 -2.8217 3.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 -1.3558 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 -0.3160 1.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0330 0.4371 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 0.9301 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.7845 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 1.3130 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 2.0375 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 2.6327 -1.9738 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8487 1.7917 -2.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2263 1.3742 -4.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 0.8389 -5.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 1.4045 -6.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -0.3388 -5.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8250 -0.7744 -6.7349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4010 -1.1312 -7.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.9986 -6.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -2.1593 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -3.2659 -8.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -4.2675 -7.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 -4.1058 -6.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -2.9703 -5.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9812 -0.1598 -4.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 -0.9447 -4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -1.7325 -3.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3357 -1.0865 -5.3384 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5030 -0.5071 -4.7020 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9570 -0.6521 -3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 0.4238 -2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2193 -1.8975 -2.6289 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7516 -2.0244 -2.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9482 -3.3302 -1.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 -2.1371 -1.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -1.6394 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7777 -2.5059 0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2031 -0.3044 0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1537 -0.1373 1.6218 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8968 1.0566 2.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5950 -0.3042 1.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0728 0.9148 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4824 0.9125 0.7316 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7212 0.2533 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0464 0.1126 2.3268 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4955 -0.2691 2.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2995 -0.6597 3.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3755 0.4616 4.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1739 0.1816 5.8548 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7298 -0.1411 6.1814 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8709 0.8913 5.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0791 -0.9227 6.3693 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7506 -0.5417 7.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0862 -1.2294 5.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9755 -2.2232 5.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 -1.7345 4.0989 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6144 -2.8787 4.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -0.2519 0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 0.7272 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 1.2991 1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 1.1482 -0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7445 2.5906 -1.0622 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0179 2.9968 -2.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 3.3750 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0638 3.3599 -0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2932 4.6314 -1.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 5.4457 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2641 6.8128 -1.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 4.8138 -0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.4071 -1.4384 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 0.6923 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -0.2093 -1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 2.1788 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 1.6619 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 0.6204 2.1411 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1990 0.2332 3.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1924 0.8980 2.1297 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4923 1.6699 3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0219 1.1152 1.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2335 2.2365 2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2386 1.1809 2.5971 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8688 1.7108 3.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0958 0.2491 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2356 -0.7412 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1091 -1.5350 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8626 -1.6796 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5043 0.3711 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2242 -0.2115 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2457 1.2660 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3812 -0.8175 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0388 0.8759 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3750 -0.0901 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8258 -2.1036 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2690 -2.8739 3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0730 -1.1562 4.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6849 -1.6879 5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9346 -0.1320 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2594 -0.5570 3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9453 -2.1656 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9742 -2.3358 3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6940 -3.5951 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6728 -3.1673 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 -0.7146 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 0.2191 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 1.1865 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 3.4896 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 3.2017 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 2.4675 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 1.5003 -4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 -1.1775 -4.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 0.0360 -7.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -0.3043 -7.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 -2.0957 -7.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -1.2417 -6.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -1.3902 -8.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -3.3840 -9.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7865 -5.1409 -7.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 -4.9147 -5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -2.9531 -5.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 0.8005 -4.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1301 -0.6415 -6.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5570 -2.1662 -5.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0682 0.1124 -5.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0613 -2.7979 -3.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1345 -1.2759 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2253 -1.9889 -3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4542 -3.3649 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 -2.9432 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4172 0.5466 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 -0.9543 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 1.3609 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7801 -1.1893 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6717 1.8533 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8634 0.8326 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4091 0.8052 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6082 -0.6921 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -1.0868 3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4180 1.1035 6.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3558 -1.0468 5.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6832 -0.3663 7.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 1.6620 6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4654 -1.8357 6.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0429 0.4044 7.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6458 -0.3111 5.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7279 -1.7895 6.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9536 -2.0175 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2364 -3.5122 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5525 -0.9822 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 0.7542 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 3.0549 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 2.3703 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5813 3.0506 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7870 3.1468 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 2.5954 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8976 6.9872 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5635 7.6253 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 5.2594 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 -0.6885 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5201 2.7573 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 1.7843 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 1.6083 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -0.4061 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5018 1.5077 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 1.0279 4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2356 1.1675 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3329 2.9363 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9637 1.9348 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5707 2.6497 3.7467 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
10 11 1 0 0 0 0
9 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
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 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
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 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
37 38 1 0 0 0 0
38 39 2 0 0 0 0
31 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 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
47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 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
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 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
69 71 1 0 0 0 0
71 72 1 0 0 0 0
53 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
76 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
25 88 1 0 0 0 0
88 89 2 0 0 0 0
20 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
13 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
96 8 1 0 0 0 0
92 15 1 0 0 0 0
89 22 1 0 0 0 0
86 27 1 0 0 0 0
39 34 1 0 0 0 0
61 56 1 0 0 0 0
71 62 1 0 0 0 0
84 79 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 1 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 1 0 0 0
9108 1 6 0 0 0
10109 1 0 0 0 0
10110 1 0 0 0 0
11111 1 0 0 0 0
13112 1 1 0 0 0
15113 1 1 0 0 0
16114 1 6 0 0 0
17115 1 0 0 0 0
17116 1 0 0 0 0
18117 1 0 0 0 0
20118 1 1 0 0 0
23119 1 0 0 0 0
24120 1 0 0 0 0
26121 1 0 0 0 0
26122 1 0 0 0 0
27123 1 6 0 0 0
28124 1 0 0 0 0
31125 1 1 0 0 0
32126 1 6 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
33129 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
39134 1 0 0 0 0
40135 1 0 0 0 0
43136 1 0 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
47139 1 6 0 0 0
48140 1 0 0 0 0
48141 1 0 0 0 0
49142 1 0 0 0 0
50143 1 0 0 0 0
53144 1 6 0 0 0
54145 1 1 0 0 0
55146 1 0 0 0 0
56147 1 6 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
62152 1 6 0 0 0
64153 1 1 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
67157 1 1 0 0 0
68158 1 0 0 0 0
69159 1 6 0 0 0
70160 1 0 0 0 0
71161 1 6 0 0 0
72162 1 0 0 0 0
73163 1 0 0 0 0
76164 1 6 0 0 0
77165 1 1 0 0 0
78166 1 0 0 0 0
79167 1 1 0 0 0
80168 1 0 0 0 0
80169 1 0 0 0 0
83170 1 0 0 0 0
83171 1 0 0 0 0
84172 1 0 0 0 0
85173 1 0 0 0 0
88174 1 0 0 0 0
89175 1 0 0 0 0
90176 1 6 0 0 0
91177 1 0 0 0 0
92178 1 6 0 0 0
93179 1 0 0 0 0
94180 1 6 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>
NP0004270
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(N2C(=NC([H])([H])[C@@]2([H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])O[H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@]([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@]4([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@@]2([H])N([H])C(=NC2([H])[H])N([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-48-32(20-74)95-57(47(86)43(48)82)97-49-33(21-75)94-56(46(85)44(49)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)42(81)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>
YOERREJYCONVDN-PPTOSXHGSA-N
> <FORMULA>
C59H86N12O26
> <MOLECULAR_WEIGHT>
1379.395
> <EXACT_MASS>
1378.577620937
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
138.04237642591448
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5S,6R)-6-{[(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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 3-methylbutanoate
> <ALOGPS_LOGP>
-1.64
> <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>
321.08980000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6R)-6-{[(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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004270 (Mannopeptimycin ε)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
17.4874 -0.6731 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2407 -0.6251 0.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2421 0.2660 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6124 -0.1592 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4456 -0.0980 2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5346 -0.0044 3.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -0.1473 1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9894 -0.1050 2.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1640 -1.3359 2.5820 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7602 -1.8801 3.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8913 -2.0088 4.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0599 -1.2170 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2357 -0.1272 2.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0756 -0.2111 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -0.4037 2.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1946 -1.5697 1.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8549 -2.5924 2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9186 -2.8217 3.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 -1.3558 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 -0.3160 1.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0330 0.4371 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 0.9301 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.7845 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 1.3130 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 2.0375 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 2.6327 -1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 1.7917 -2.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2263 1.3742 -4.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 0.8389 -5.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 1.4045 -6.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -0.3388 -5.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8250 -0.7744 -6.7349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4010 -1.1312 -7.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.9986 -6.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -2.1593 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -3.2659 -8.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -4.2675 -7.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 -4.1058 -6.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -2.9703 -5.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004270 (Mannopeptimycin ε)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 17.487 -0.673 -0.685 0.00 0.00 C+0 HETATM 2 C UNK 0 16.241 -0.625 0.195 0.00 0.00 C+0 HETATM 3 C UNK 0 15.242 0.266 -0.478 0.00 0.00 C+0 HETATM 4 C UNK 0 16.612 -0.159 1.586 0.00 0.00 C+0 HETATM 5 C UNK 0 15.446 -0.098 2.485 0.00 0.00 C+0 HETATM 6 O UNK 0 15.535 -0.004 3.726 0.00 0.00 O+0 HETATM 7 O UNK 0 14.169 -0.147 1.933 0.00 0.00 O+0 HETATM 8 C UNK 0 12.989 -0.105 2.762 0.00 0.00 C+0 HETATM 9 C UNK 0 12.164 -1.336 2.582 0.00 0.00 C+0 HETATM 10 C UNK 0 11.760 -1.880 3.937 0.00 0.00 C+0 HETATM 11 O UNK 0 12.891 -2.009 4.749 0.00 0.00 O+0 HETATM 12 O UNK 0 11.060 -1.217 1.791 0.00 0.00 O+0 HETATM 13 C UNK 0 10.236 -0.127 2.092 0.00 0.00 C+0 HETATM 14 O UNK 0 9.076 -0.211 1.324 0.00 0.00 O+0 HETATM 15 C UNK 0 7.969 -0.404 2.135 0.00 0.00 C+0 HETATM 16 C UNK 0 7.195 -1.570 1.655 0.00 0.00 C+0 HETATM 17 C UNK 0 6.855 -2.592 2.732 0.00 0.00 C+0 HETATM 18 O UNK 0 7.919 -2.822 3.601 0.00 0.00 O+0 HETATM 19 O UNK 0 6.147 -1.356 0.819 0.00 0.00 O+0 HETATM 20 C UNK 0 5.307 -0.316 1.012 0.00 0.00 C+0 HETATM 21 O UNK 0 5.033 0.437 -0.148 0.00 0.00 O+0 HETATM 22 C UNK 0 3.806 0.930 -0.542 0.00 0.00 C+0 HETATM 23 C UNK 0 2.623 0.785 0.132 0.00 0.00 C+0 HETATM 24 C UNK 0 1.413 1.313 -0.319 0.00 0.00 C+0 HETATM 25 C UNK 0 1.333 2.038 -1.511 0.00 0.00 C+0 HETATM 26 C UNK 0 0.073 2.633 -1.974 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.849 1.792 -2.804 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.226 1.374 -4.026 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.814 0.839 -5.192 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.561 1.405 -6.334 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.723 -0.339 -5.292 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.825 -0.774 -6.735 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.401 -1.131 -7.189 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.632 -1.999 -6.892 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.442 -2.159 -7.986 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.206 -3.266 -8.151 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.173 -4.268 -7.191 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.362 -4.106 -6.099 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.584 -2.970 -5.938 0.00 0.00 C+0 HETATM 40 N UNK 0 -2.981 -0.160 -4.637 0.00 0.00 N+0 HETATM 41 C UNK 0 -4.116 -0.945 -4.485 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.252 -1.732 -3.450 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.336 -1.087 -5.338 0.00 0.00 C+0 HETATM 44 N UNK 0 -6.503 -0.507 -4.702 0.00 0.00 N+0 HETATM 45 C UNK 0 -6.957 -0.652 -3.376 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.169 0.424 -2.750 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.219 -1.898 -2.629 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.752 -2.024 -2.414 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.948 -3.330 -1.965 0.00 0.00 O+0 HETATM 50 N UNK 0 -6.493 -2.137 -1.434 0.00 0.00 N+0 HETATM 51 C UNK 0 -6.485 -1.639 -0.147 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.778 -2.506 0.779 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.203 -0.304 0.418 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.154 -0.137 1.622 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.897 1.057 2.238 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.595 -0.304 1.221 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.073 0.915 0.414 0.00 0.00 C+0 HETATM 58 N UNK 0 -10.482 0.913 0.732 0.00 0.00 N+0 HETATM 59 C UNK 0 -10.721 0.253 1.812 0.00 0.00 C+0 HETATM 60 N UNK 0 -12.046 0.113 2.327 0.00 0.00 N+0 HETATM 61 N UNK 0 -9.495 -0.269 2.337 0.00 0.00 N+0 HETATM 62 C UNK 0 -9.300 -0.660 3.714 0.00 0.00 C+0 HETATM 63 O UNK 0 -9.376 0.462 4.514 0.00 0.00 O+0 HETATM 64 C UNK 0 -9.174 0.182 5.855 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.730 -0.141 6.181 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.871 0.891 5.892 0.00 0.00 O+0 HETATM 67 C UNK 0 -10.079 -0.923 6.369 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.751 -0.542 7.521 0.00 0.00 O+0 HETATM 69 C UNK 0 -11.086 -1.229 5.278 0.00 0.00 C+0 HETATM 70 O UNK 0 -11.976 -2.223 5.669 0.00 0.00 O+0 HETATM 71 C UNK 0 -10.305 -1.734 4.099 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.614 -2.879 4.488 0.00 0.00 O+0 HETATM 73 N UNK 0 -4.829 -0.252 0.963 0.00 0.00 N+0 HETATM 74 C UNK 0 -3.873 0.727 0.610 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.153 1.299 1.460 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.660 1.148 -0.830 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.744 2.591 -1.062 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.018 2.997 -2.365 0.00 0.00 O+0 HETATM 79 C UNK 0 -4.640 3.375 -0.122 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.064 3.360 -0.618 0.00 0.00 C+0 HETATM 81 N UNK 0 -6.293 4.631 -1.231 0.00 0.00 N+0 HETATM 82 C UNK 0 -5.339 5.446 -1.026 0.00 0.00 C+0 HETATM 83 N UNK 0 -5.264 6.813 -1.510 0.00 0.00 N+0 HETATM 84 N UNK 0 -4.357 4.814 -0.250 0.00 0.00 N+0 HETATM 85 N UNK 0 -2.611 0.407 -1.438 0.00 0.00 N+0 HETATM 86 C UNK 0 -1.366 0.692 -1.987 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.464 -0.209 -1.723 0.00 0.00 O+0 HETATM 88 C UNK 0 2.529 2.179 -2.183 0.00 0.00 C+0 HETATM 89 C UNK 0 3.725 1.662 -1.747 0.00 0.00 C+0 HETATM 90 C UNK 0 5.733 0.620 2.141 0.00 0.00 C+0 HETATM 91 O UNK 0 5.199 0.233 3.348 0.00 0.00 O+0 HETATM 92 C UNK 0 7.192 0.898 2.130 0.00 0.00 C+0 HETATM 93 O UNK 0 7.492 1.670 3.274 0.00 0.00 O+0 HETATM 94 C UNK 0 11.022 1.115 1.753 0.00 0.00 C+0 HETATM 95 O UNK 0 10.233 2.236 2.014 0.00 0.00 O+0 HETATM 96 C UNK 0 12.239 1.181 2.597 0.00 0.00 C+0 HETATM 97 O UNK 0 11.869 1.711 3.844 0.00 0.00 O+0 HETATM 98 H UNK 0 18.096 0.249 -0.533 0.00 0.00 H+0 HETATM 99 H UNK 0 17.236 -0.741 -1.759 0.00 0.00 H+0 HETATM 100 H UNK 0 18.109 -1.535 -0.399 0.00 0.00 H+0 HETATM 101 H UNK 0 15.863 -1.680 0.274 0.00 0.00 H+0 HETATM 102 H UNK 0 15.504 0.371 -1.562 0.00 0.00 H+0 HETATM 103 H UNK 0 14.224 -0.212 -0.426 0.00 0.00 H+0 HETATM 104 H UNK 0 15.246 1.266 -0.015 0.00 0.00 H+0 HETATM 105 H UNK 0 17.381 -0.818 2.027 0.00 0.00 H+0 HETATM 106 H UNK 0 17.039 0.876 1.526 0.00 0.00 H+0 HETATM 107 H UNK 0 13.375 -0.090 3.805 0.00 0.00 H+0 HETATM 108 H UNK 0 12.826 -2.104 2.065 0.00 0.00 H+0 HETATM 109 H UNK 0 11.269 -2.874 3.794 0.00 0.00 H+0 HETATM 110 H UNK 0 11.073 -1.156 4.417 0.00 0.00 H+0 HETATM 111 H UNK 0 12.685 -1.688 5.645 0.00 0.00 H+0 HETATM 112 H UNK 0 9.935 -0.132 3.136 0.00 0.00 H+0 HETATM 113 H UNK 0 8.259 -0.557 3.205 0.00 0.00 H+0 HETATM 114 H UNK 0 7.945 -2.166 1.002 0.00 0.00 H+0 HETATM 115 H UNK 0 5.974 -2.336 3.336 0.00 0.00 H+0 HETATM 116 H UNK 0 6.694 -3.595 2.221 0.00 0.00 H+0 HETATM 117 H UNK 0 8.673 -3.167 3.042 0.00 0.00 H+0 HETATM 118 H UNK 0 4.325 -0.715 1.376 0.00 0.00 H+0 HETATM 119 H UNK 0 2.636 0.219 1.081 0.00 0.00 H+0 HETATM 120 H UNK 0 0.534 1.187 0.261 0.00 0.00 H+0 HETATM 121 H UNK 0 0.395 3.490 -2.675 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.434 3.202 -1.161 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.709 2.467 -3.113 0.00 0.00 H+0 HETATM 124 H UNK 0 0.835 1.500 -4.066 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.107 -1.178 -4.816 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.130 0.036 -7.431 0.00 0.00 H+0 HETATM 127 H UNK 0 0.056 -0.304 -7.786 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.371 -2.096 -7.727 0.00 0.00 H+0 HETATM 129 H UNK 0 0.218 -1.242 -6.281 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.474 -1.390 -8.733 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.848 -3.384 -9.024 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.787 -5.141 -7.337 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.370 -4.915 -5.372 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.988 -2.953 -5.041 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.053 0.801 -4.129 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.130 -0.642 -6.319 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.557 -2.166 -5.516 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.068 0.112 -5.378 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.061 -2.798 -3.332 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.134 -1.276 -1.733 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.225 -1.989 -3.425 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.454 -3.365 -1.115 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.742 -2.943 -1.562 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.417 0.547 -0.204 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.882 -0.954 2.324 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.962 1.361 2.142 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.780 -1.189 0.604 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.672 1.853 0.888 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.863 0.833 -0.650 0.00 0.00 H+0 HETATM 150 H UNK 0 -12.409 0.805 2.992 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.608 -0.692 2.009 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.267 -1.087 3.784 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.418 1.103 6.420 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.356 -1.047 5.670 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.683 -0.366 7.275 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.942 1.662 6.516 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.465 -1.836 6.576 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.043 0.404 7.439 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.646 -0.311 5.073 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.728 -1.790 6.139 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.954 -2.018 3.244 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.236 -3.512 4.905 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.553 -0.982 1.653 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.633 0.754 -1.385 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.715 3.055 -0.862 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.634 2.370 -2.832 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.581 3.051 0.927 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.787 3.147 0.201 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.194 2.595 -1.440 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.898 6.987 -2.477 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.564 7.625 -0.926 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.529 5.259 0.187 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.874 -0.689 -1.444 0.00 0.00 H+0 HETATM 174 H UNK 0 2.520 2.757 -3.119 0.00 0.00 H+0 HETATM 175 H UNK 0 4.664 1.784 -2.289 0.00 0.00 H+0 HETATM 176 H UNK 0 5.230 1.608 1.900 0.00 0.00 H+0 HETATM 177 H UNK 0 4.469 -0.406 3.153 0.00 0.00 H+0 HETATM 178 H UNK 0 7.502 1.508 1.262 0.00 0.00 H+0 HETATM 179 H UNK 0 7.616 1.028 4.042 0.00 0.00 H+0 HETATM 180 H UNK 0 11.236 1.167 0.658 0.00 0.00 H+0 HETATM 181 H UNK 0 10.333 2.936 1.322 0.00 0.00 H+0 HETATM 182 H UNK 0 12.964 1.935 2.176 0.00 0.00 H+0 HETATM 183 H UNK 0 11.571 2.650 3.747 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 12 108 CONECT 10 9 11 109 110 CONECT 11 10 111 CONECT 12 9 13 CONECT 13 12 14 94 112 CONECT 14 13 15 CONECT 15 14 16 92 113 CONECT 16 15 17 19 114 CONECT 17 16 18 115 116 CONECT 18 17 117 CONECT 19 16 20 CONECT 20 19 21 90 118 CONECT 21 20 22 CONECT 22 21 23 89 CONECT 23 22 24 119 CONECT 24 23 25 120 CONECT 25 24 26 88 CONECT 26 25 27 121 122 CONECT 27 26 28 86 123 CONECT 28 27 29 124 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 40 125 CONECT 32 31 33 34 126 CONECT 33 32 127 128 129 CONECT 34 32 35 39 CONECT 35 34 36 130 CONECT 36 35 37 131 CONECT 37 36 38 132 CONECT 38 37 39 133 CONECT 39 38 34 134 CONECT 40 31 41 135 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 136 137 CONECT 44 43 45 138 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 50 139 CONECT 48 47 49 140 141 CONECT 49 48 142 CONECT 50 47 51 143 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 73 144 CONECT 54 53 55 56 145 CONECT 55 54 146 CONECT 56 54 57 61 147 CONECT 57 56 58 148 149 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 150 151 CONECT 61 59 62 56 CONECT 62 61 63 71 152 CONECT 63 62 64 CONECT 64 63 65 67 153 CONECT 65 64 66 154 155 CONECT 66 65 156 CONECT 67 64 68 69 157 CONECT 68 67 158 CONECT 69 67 70 71 159 CONECT 70 69 160 CONECT 71 69 72 62 161 CONECT 72 71 162 CONECT 73 53 74 163 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 85 164 CONECT 77 76 78 79 165 CONECT 78 77 166 CONECT 79 77 80 84 167 CONECT 80 79 81 168 169 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 170 171 CONECT 84 82 79 172 CONECT 85 76 86 173 CONECT 86 85 87 27 CONECT 87 86 CONECT 88 25 89 174 CONECT 89 88 22 175 CONECT 90 20 91 92 176 CONECT 91 90 177 CONECT 92 90 93 15 178 CONECT 93 92 179 CONECT 94 13 95 96 180 CONECT 95 94 181 CONECT 96 94 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 10 CONECT 111 11 CONECT 112 13 CONECT 113 15 CONECT 114 16 CONECT 115 17 CONECT 116 17 CONECT 117 18 CONECT 118 20 CONECT 119 23 CONECT 120 24 CONECT 121 26 CONECT 122 26 CONECT 123 27 CONECT 124 28 CONECT 125 31 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 33 CONECT 130 35 CONECT 131 36 CONECT 132 37 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 43 CONECT 137 43 CONECT 138 44 CONECT 139 47 CONECT 140 48 CONECT 141 48 CONECT 142 49 CONECT 143 50 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 60 CONECT 151 60 CONECT 152 62 CONECT 153 64 CONECT 154 65 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 79 CONECT 168 80 CONECT 169 80 CONECT 170 83 CONECT 171 83 CONECT 172 84 CONECT 173 85 CONECT 174 88 CONECT 175 89 CONECT 176 90 CONECT 177 91 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 NP0004270 (Mannopeptimycin ε)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(N2C(=NC([H])([H])[C@@]2([H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])O[H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]4([H])O[C@]([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@]4([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@@]2([H])N([H])C(=NC2([H])[H])N([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004270 (Mannopeptimycin ε)InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-48-32(20-74)95-57(47(86)43(48)82)97-49-33(21-75)94-56(46(85)44(49)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)42(81)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 NP0004270 (Mannopeptimycin ε) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H86N12O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1379.3950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1378.57762 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5S,6R)-6-{[(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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5S,6R)-6-{[(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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(=O)O[C@@H]1[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](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-48-32(20-74)95-57(47(86)43(48)82)97-49-33(21-75)94-56(46(85)44(49)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)42(81)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 | YOERREJYCONVDN-PPTOSXHGSA-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 | NPA002422 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583771 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
