Showing NP-Card for (-)-Caprazamycin F (NP0005958)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:03:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005958 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Caprazamycin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (-)-Caprazamycin F belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. (-)-Caprazamycin F is found in Streptomyces sp. Based on a literature review very few articles have been published on (-)-Caprazamycin F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005958 ((-)-Caprazamycin F)
Mrv1652307012119023D
161165 0 0 0 0 999 V2000
-5.7426 0.1372 3.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.0423 4.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 -0.6705 3.8477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3798 0.2159 3.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9230 0.0433 2.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 1.0041 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 2.1006 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 0.7454 -0.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5893 0.9606 -1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0715 2.4154 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 0.7892 -2.5886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7324 -0.5512 -2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4056 -0.9223 -4.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.2278 -4.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8740 -2.7959 -5.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5594 -4.1132 -6.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.7511 -5.3713 -3.8245 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2534 -5.2856 -2.3883 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4612 -4.8402 -1.5860 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2927 -3.8849 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5712 -2.4380 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -4.2766 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -2.1415 -5.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4758 -1.5083 -4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7019 -1.3610 -0.9418 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.5444 -1.3012 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 0.5971 -0.8277 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5162 1.7531 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 2.1930 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 2.3563 2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1671 1.3444 2.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 1.6567 4.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0885 0.8833 5.3360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6663 1.1159 5.4312 N 0 0 2 0 0 0 0 0 0 0 0 0
3.1245 3.0906 4.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9413 3.7553 5.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 3.5719 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1766 4.6380 2.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 2.9074 -0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4432 3.0402 -1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 4.3879 -1.8370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0258 4.7920 -2.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 5.2726 -3.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 5.6868 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 5.6200 -3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 6.0004 -3.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 5.1426 -1.9513 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 4.7414 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 4.3112 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 5.0195 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1270 6.3663 -0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0860 4.1941 -0.3417 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0609 4.8512 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 0.0910 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 0.7269 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -1.0955 -2.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 -1.2948 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -2.1112 -2.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6064 -2.6780 -3.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3412 0.0418 4.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -1.1735 4.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.7512 -2.2774 4.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.2778 -4.5786 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2066 -2.3755 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 0.9830 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 1.5967 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 2.1655 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 1.7070 4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 1.2940 6.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3403 -0.1962 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2061 0.5374 6.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 1.1212 4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 3.0891 4.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 3.8115 6.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 3.8463 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 5.4658 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 2.6528 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 4.6281 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 5.3377 -4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 6.0662 -5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 5.0959 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 4.8499 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 6.7877 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 4.1531 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 5.8306 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 -0.7479 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -0.8791 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0265 -2.3525 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -2.9477 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 -4.6404 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 -1.2925 5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -1.7705 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 -1.9981 3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7158 -2.7942 3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 2 0 0 0 0
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60 61 1 0 0 0 0
35 62 1 0 0 0 0
62 63 2 0 0 0 0
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67 68 2 0 0 0 0
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4 70 1 0 0 0 0
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76 3 1 0 0 0 0
66 31 1 0 0 0 0
45 38 1 0 0 0 0
60 47 1 0 0 0 0
56 50 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
3 82 1 6 0 0 0
4 83 1 6 0 0 0
8 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 1 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
15 92 1 1 0 0 0
16 93 1 0 0 0 0
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M END
3D MOL for NP0005958 ((-)-Caprazamycin F)
RDKit 3D
161165 0 0 0 0 0 0 0 0999 V2000
-5.7426 0.1372 3.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.0423 4.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 -0.6705 3.8477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3798 0.2159 3.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9230 0.0433 2.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 1.0041 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 2.1006 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 0.7454 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 0.9606 -1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0715 2.4154 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 0.7892 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7324 -0.5512 -2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 -1.3984 -2.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4056 -0.9223 -4.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.2278 -4.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8740 -2.7959 -5.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -4.1132 -6.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 -5.3551 -5.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 -5.9091 -4.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4612 -4.8402 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 -4.7972 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2927 -3.8849 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8418 -0.3031 -4.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 -2.0890 -3.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 -1.4268 -2.3690 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7019 -1.3610 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -0.5312 -0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5444 -1.3012 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 0.5971 -0.8277 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5162 1.7531 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 2.1930 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 2.3563 2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1671 1.3444 2.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 1.6567 4.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0885 0.8833 5.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 1.1159 5.4312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 3.0906 4.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9413 3.7553 5.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 3.5719 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1766 4.6380 2.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 2.9074 -0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4432 3.0402 -1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 4.3879 -1.8370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0258 4.7920 -2.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 5.2726 -3.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 5.6868 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 5.6200 -3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 6.0004 -3.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 5.1426 -1.9513 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 4.7414 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 4.3112 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 5.0195 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1270 6.3663 -0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0860 4.1941 -0.3417 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0609 4.8512 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 0.0910 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 0.7269 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -1.0955 -2.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 -1.2948 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -2.1112 -2.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6064 -2.6780 -3.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4670 -2.3347 -4.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0915 -1.3170 3.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6495 -1.0514 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -1.2666 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2066 -2.3755 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 0.9830 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 1.5967 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 2.1655 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 1.7070 4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 1.2940 6.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3403 -0.1962 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2061 0.5374 6.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 1.1212 4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 3.0891 4.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 3.8115 6.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 3.8463 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 5.4658 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 2.6528 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 4.6281 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 5.3377 -4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1775 4.8499 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 6.7877 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 4.1531 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 5.8306 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 -0.7479 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -0.8791 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0412 -1.2925 5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8361 -3.4814 6.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
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15 27 1 0
27 28 1 0
28 29 2 0
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30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
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35 36 1 0
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41 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
36 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 2 0
49 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
35 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
4 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
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76 3 1 0
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45 38 1 0
60 47 1 0
56 50 1 0
1 79 1 0
1 80 1 0
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3 82 1 6
4 83 1 6
8 84 1 0
8 85 1 0
9 86 1 1
10 87 1 0
10 88 1 0
10 89 1 0
11 90 1 0
11 91 1 0
15 92 1 1
16 93 1 0
16 94 1 0
17 95 1 0
17 96 1 0
18 97 1 0
18 98 1 0
19 99 1 0
19100 1 0
20101 1 0
20102 1 0
21103 1 0
21104 1 0
22105 1 0
22106 1 0
23107 1 0
23108 1 0
24109 1 1
25110 1 0
25111 1 0
25112 1 0
26113 1 0
26114 1 0
26115 1 0
27116 1 0
27117 1 0
31118 1 6
32119 1 0
32120 1 0
34121 1 0
34122 1 0
34123 1 0
35124 1 6
36125 1 1
38126 1 6
40127 1 6
41128 1 0
41129 1 0
42130 1 0
42131 1 0
43132 1 1
44133 1 0
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46135 1 0
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49137 1 6
51138 1 0
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55140 1 0
58141 1 1
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60143 1 1
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65145 1 0
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71150 1 1
72151 1 0
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72153 1 0
73154 1 6
75155 1 0
75156 1 0
75157 1 0
76158 1 6
78159 1 0
78160 1 0
78161 1 0
M END
3D SDF for NP0005958 ((-)-Caprazamycin F)
Mrv1652307012119023D
161165 0 0 0 0 999 V2000
-5.7426 0.1372 3.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.0423 4.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 -0.6705 3.8477 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9230 0.0433 2.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 1.0041 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 2.1006 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 0.7454 -0.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0715 2.4154 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 0.7892 -2.5886 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9209 -2.2278 -4.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8740 -2.7959 -5.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5594 -4.1132 -6.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.5479 -0.5312 -0.1026 N 0 0 1 0 0 0 0 0 0 0 0 0
4.5444 -1.3012 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5162 1.7531 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 2.1930 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1671 1.3444 2.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 1.6567 4.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0885 0.8833 5.3360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6663 1.1159 5.4312 N 0 0 2 0 0 0 0 0 0 0 0 0
3.1245 3.0906 4.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9413 3.7553 5.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 3.5719 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1766 4.6380 2.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 2.9074 -0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4432 3.0402 -1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 4.3879 -1.8370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0258 4.7920 -2.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 5.2726 -3.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 5.6868 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9335 4.7414 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 4.3112 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 5.0195 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1270 6.3663 -0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0860 4.1941 -0.3417 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0609 4.8512 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 0.0910 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 0.7269 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -1.0955 -2.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 -1.2948 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -2.1112 -2.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6064 -2.6780 -3.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0915 -1.3170 3.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -2.2774 4.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.9300 2.1655 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3403 -0.1962 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2061 0.5374 6.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0694 3.0891 4.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 3.8115 6.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 3.8463 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0811 4.6281 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 5.3377 -4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 6.0662 -5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 5.0959 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 4.8499 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 6.7877 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 4.1531 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 5.8306 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 -0.7479 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -0.8791 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0265 -2.3525 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -2.9477 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 -4.6404 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 -1.2925 5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -1.7705 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 -1.9981 3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -0.3237 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -2.7942 3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1893 -2.2054 7.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 -3.4814 6.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 2 0 0 0 0
6 8 1 0 0 0 0
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24 25 1 0 0 0 0
24 26 1 0 0 0 0
15 27 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
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33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
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39 40 1 0 0 0 0
40 41 1 0 0 0 0
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40 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
36 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
49 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
35 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
4 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
76 3 1 0 0 0 0
66 31 1 0 0 0 0
45 38 1 0 0 0 0
60 47 1 0 0 0 0
56 50 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
3 82 1 6 0 0 0
4 83 1 6 0 0 0
8 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 1 0 0 0
10 87 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
11 90 1 0 0 0 0
11 91 1 0 0 0 0
15 92 1 1 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 1 0 0 0
25110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
31118 1 6 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 6 0 0 0
36125 1 1 0 0 0
38126 1 6 0 0 0
40127 1 6 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 1 0 0 0
44133 1 0 0 0 0
45134 1 6 0 0 0
46135 1 0 0 0 0
47136 1 6 0 0 0
49137 1 6 0 0 0
51138 1 0 0 0 0
52139 1 0 0 0 0
55140 1 0 0 0 0
58141 1 1 0 0 0
59142 1 0 0 0 0
60143 1 1 0 0 0
61144 1 0 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
66148 1 1 0 0 0
69149 1 0 0 0 0
71150 1 1 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 6 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
76158 1 6 0 0 0
78159 1 0 0 0 0
78160 1 0 0 0 0
78161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005958
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H83N5O22/c1-25(2)16-14-12-10-11-13-15-17-28(73-32(58)20-26(3)21-33(59)76-50-45(71-9)44(70-8)41(69-7)27(4)72-50)22-34(60)74-30-24-54(5)36(46(65)55(6)35(30)48(66)67)42(78-49-40(64)37(61)29(23-52)75-49)43-38(62)39(63)47(77-43)56-19-18-31(57)53-51(56)68/h18-19,25-30,35-45,47,49-50,61-64H,10-17,20-24,52H2,1-9H3,(H,66,67)(H,53,57,68)/t26-,27+,28-,29+,30-,35-,36-,37+,38-,39+,40+,41+,42-,43-,44+,45+,47+,49-,50-/m0/s1
> <INCHI_KEY>
PKWIDCLNQMPNGI-PVRDQFSGSA-N
> <FORMULA>
C51H83N5O22
> <MOLECULAR_WEIGHT>
1118.238
> <EXACT_MASS>
1117.552969333
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
113.7291430043169
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-12-methyl-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tridecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-1.3626721266185668
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.751021071695062
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.718669180529993
> <JCHEM_PKA_STRONGEST_BASIC>
8.747709753302619
> <JCHEM_POLAR_SURFACE_AREA>
360.71000000000004
> <JCHEM_REFRACTIVITY>
265.82010000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-12-methyl-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tridecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005958 ((-)-Caprazamycin F)
RDKit 3D
161165 0 0 0 0 0 0 0 0999 V2000
-5.7426 0.1372 3.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.0423 4.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3798 0.2159 3.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9230 0.0433 2.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 1.0041 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 2.1006 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0715 2.4154 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5444 -1.3012 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 0.5971 -0.8277 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5162 1.7531 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4685 2.1930 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 2.3563 2.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1671 1.3444 2.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 1.6567 4.2106 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0885 0.8833 5.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 1.1159 5.4312 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 3.0906 4.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9413 3.7553 5.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 3.5719 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1766 4.6380 2.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 2.9074 -0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4432 3.0402 -1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 4.3879 -1.8370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0258 4.7920 -2.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 5.2726 -3.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 5.6868 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 5.6200 -3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 6.0004 -3.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 5.1426 -1.9513 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 4.7414 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 4.3112 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 5.0195 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1270 6.3663 -0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0860 4.1941 -0.3417 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0609 4.8512 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 0.0910 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 0.7269 -1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -1.0955 -2.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 -1.2948 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -2.1112 -2.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6064 -2.6780 -3.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4670 -2.3347 -4.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7406 -3.7028 -4.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 0.0418 4.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -1.1735 4.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0915 -1.3170 3.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -2.2774 4.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3478 -3.2867 5.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 -4.4796 4.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 -1.8510 4.6868 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3034 -1.5928 6.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 -2.4462 6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2237 -0.8385 3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4385 0.6538 4.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 0.7960 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 -1.0166 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 1.2693 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4509 0.2662 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9164 -2.8036 -3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -2.7922 -5.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9260 -2.0661 -6.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -4.2959 -6.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -4.0976 -6.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 -5.2063 -4.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -6.1577 -5.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4850 -6.0306 -5.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -7.0409 -4.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -6.0858 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8491 -3.8766 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4606 -3.9422 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4537 -2.1150 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2893 -4.2367 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5272 -1.6429 -6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 -3.1829 -5.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 -0.4341 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -2.4061 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 -1.0804 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 -1.0514 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -1.2666 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2066 -2.3755 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 0.9830 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 1.5967 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 2.1655 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 1.7070 4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 1.2940 6.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3403 -0.1962 5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2061 0.5374 6.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 1.1212 4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 3.0891 4.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 3.8115 6.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 3.8463 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 5.4658 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 2.6528 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 4.6281 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 5.3377 -4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 6.0662 -5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 5.0959 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 4.8499 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 6.7877 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 4.1531 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 5.8306 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 -0.7479 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -0.8791 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0265 -2.3525 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -2.9477 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 -4.6404 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 -1.2925 5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -1.7705 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 -1.9981 3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 -0.3237 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -2.7942 3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 -4.9124 4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 -4.3485 4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 -5.2085 5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 -2.7166 4.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 -2.3535 6.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1893 -2.2054 7.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 -3.4814 6.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
15 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
36 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 2 0
49 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
35 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
4 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 1 0
76 3 1 0
66 31 1 0
45 38 1 0
60 47 1 0
56 50 1 0
1 79 1 0
1 80 1 0
1 81 1 0
3 82 1 6
4 83 1 6
8 84 1 0
8 85 1 0
9 86 1 1
10 87 1 0
10 88 1 0
10 89 1 0
11 90 1 0
11 91 1 0
15 92 1 1
16 93 1 0
16 94 1 0
17 95 1 0
17 96 1 0
18 97 1 0
18 98 1 0
19 99 1 0
19100 1 0
20101 1 0
20102 1 0
21103 1 0
21104 1 0
22105 1 0
22106 1 0
23107 1 0
23108 1 0
24109 1 1
25110 1 0
25111 1 0
25112 1 0
26113 1 0
26114 1 0
26115 1 0
27116 1 0
27117 1 0
31118 1 6
32119 1 0
32120 1 0
34121 1 0
34122 1 0
34123 1 0
35124 1 6
36125 1 1
38126 1 6
40127 1 6
41128 1 0
41129 1 0
42130 1 0
42131 1 0
43132 1 1
44133 1 0
45134 1 6
46135 1 0
47136 1 6
49137 1 6
51138 1 0
52139 1 0
55140 1 0
58141 1 1
59142 1 0
60143 1 1
61144 1 0
65145 1 0
65146 1 0
65147 1 0
66148 1 1
69149 1 0
71150 1 1
72151 1 0
72152 1 0
72153 1 0
73154 1 6
75155 1 0
75156 1 0
75157 1 0
76158 1 6
78159 1 0
78160 1 0
78161 1 0
M END
PDB for NP0005958 ((-)-Caprazamycin F)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 -5.743 0.137 3.888 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.534 0.042 4.533 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.564 -0.671 3.848 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.380 0.216 3.534 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.923 0.043 2.212 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.000 1.004 1.216 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.523 2.101 1.528 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.483 0.745 -0.174 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.589 0.961 -1.145 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.071 2.415 -1.008 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.235 0.789 -2.589 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.732 -0.551 -2.942 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.588 -1.398 -2.051 0.00 0.00 O+0 HETATM 14 O UNK 0 -1.406 -0.922 -4.241 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.921 -2.228 -4.539 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.874 -2.796 -5.560 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.559 -4.113 -6.077 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.581 -5.355 -5.284 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.841 -5.909 -4.803 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.751 -5.371 -3.825 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.253 -5.286 -2.388 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.461 -4.840 -1.586 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.295 -4.797 -0.126 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.293 -3.885 0.470 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.571 -2.438 0.139 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.876 -4.277 0.226 0.00 0.00 C+0 HETATM 27 C UNK 0 0.473 -2.142 -5.078 0.00 0.00 C+0 HETATM 28 C UNK 0 1.476 -1.508 -4.218 0.00 0.00 C+0 HETATM 29 O UNK 0 1.842 -0.303 -4.440 0.00 0.00 O+0 HETATM 30 O UNK 0 2.107 -2.089 -3.143 0.00 0.00 O+0 HETATM 31 C UNK 0 3.093 -1.427 -2.369 0.00 0.00 C+0 HETATM 32 C UNK 0 2.702 -1.361 -0.942 0.00 0.00 C+0 HETATM 33 N UNK 0 3.548 -0.531 -0.103 0.00 0.00 N+0 HETATM 34 C UNK 0 4.544 -1.301 0.578 0.00 0.00 C+0 HETATM 35 C UNK 0 4.105 0.597 -0.828 0.00 0.00 C+0 HETATM 36 C UNK 0 4.516 1.753 0.066 0.00 0.00 C+0 HETATM 37 O UNK 0 3.469 2.193 0.881 0.00 0.00 O+0 HETATM 38 C UNK 0 3.850 2.356 2.188 0.00 0.00 C+0 HETATM 39 O UNK 0 3.167 1.344 2.948 0.00 0.00 O+0 HETATM 40 C UNK 0 3.674 1.657 4.211 0.00 0.00 C+0 HETATM 41 C UNK 0 3.088 0.883 5.336 0.00 0.00 C+0 HETATM 42 N UNK 0 1.666 1.116 5.431 0.00 0.00 N+0 HETATM 43 C UNK 0 3.124 3.091 4.343 0.00 0.00 C+0 HETATM 44 O UNK 0 3.941 3.755 5.226 0.00 0.00 O+0 HETATM 45 C UNK 0 3.317 3.572 2.891 0.00 0.00 C+0 HETATM 46 O UNK 0 4.177 4.638 2.971 0.00 0.00 O+0 HETATM 47 C UNK 0 4.692 2.907 -0.955 0.00 0.00 C+0 HETATM 48 O UNK 0 3.443 3.040 -1.564 0.00 0.00 O+0 HETATM 49 C UNK 0 3.319 4.388 -1.837 0.00 0.00 C+0 HETATM 50 N UNK 0 2.026 4.792 -2.250 0.00 0.00 N+0 HETATM 51 C UNK 0 1.859 5.273 -3.512 0.00 0.00 C+0 HETATM 52 C UNK 0 0.658 5.687 -4.005 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.451 5.620 -3.193 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.556 6.000 -3.644 0.00 0.00 O+0 HETATM 55 N UNK 0 -0.264 5.143 -1.951 0.00 0.00 N+0 HETATM 56 C UNK 0 0.934 4.741 -1.492 0.00 0.00 C+0 HETATM 57 O UNK 0 1.004 4.311 -0.318 0.00 0.00 O+0 HETATM 58 C UNK 0 3.816 5.019 -0.551 0.00 0.00 C+0 HETATM 59 O UNK 0 4.127 6.366 -0.731 0.00 0.00 O+0 HETATM 60 C UNK 0 5.086 4.194 -0.342 0.00 0.00 C+0 HETATM 61 O UNK 0 6.061 4.851 -1.134 0.00 0.00 O+0 HETATM 62 C UNK 0 5.352 0.091 -1.497 0.00 0.00 C+0 HETATM 63 O UNK 0 6.418 0.727 -1.388 0.00 0.00 O+0 HETATM 64 N UNK 0 5.445 -1.095 -2.276 0.00 0.00 N+0 HETATM 65 C UNK 0 6.772 -1.295 -2.886 0.00 0.00 C+0 HETATM 66 C UNK 0 4.445 -2.111 -2.529 0.00 0.00 C+0 HETATM 67 C UNK 0 4.606 -2.678 -3.875 0.00 0.00 C+0 HETATM 68 O UNK 0 5.467 -2.335 -4.720 0.00 0.00 O+0 HETATM 69 O UNK 0 3.741 -3.703 -4.301 0.00 0.00 O+0 HETATM 70 O UNK 0 -1.341 0.042 4.384 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.746 -1.174 4.379 0.00 0.00 C+0 HETATM 72 C UNK 0 0.092 -1.317 3.109 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.751 -2.277 4.451 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.348 -3.287 5.346 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.050 -4.480 4.709 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.156 -1.851 4.687 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.303 -1.593 6.048 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.187 -2.446 6.672 0.00 0.00 C+0 HETATM 79 H UNK 0 -6.224 -0.839 3.682 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.439 0.654 4.612 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.694 0.796 2.996 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.995 -1.017 2.901 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.765 1.269 3.643 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.976 -0.216 -0.231 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.706 1.521 -0.366 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.451 0.266 -0.915 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.962 2.457 -0.381 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.213 3.007 -0.616 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.336 2.847 -1.993 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.156 0.943 -3.224 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.529 1.566 -2.954 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.916 -2.804 -3.614 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.878 -2.792 -5.095 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.926 -2.066 -6.401 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.358 -4.296 -6.909 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.636 -4.098 -6.767 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.839 -5.206 -4.409 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.101 -6.158 -5.950 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.485 -6.031 -5.780 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.712 -7.041 -4.563 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.642 -6.086 -3.756 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.262 -4.410 -4.108 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.407 -4.604 -2.319 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.952 -6.282 -2.019 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.849 -3.877 -1.984 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.291 -5.573 -1.814 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.278 -4.579 0.402 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.073 -5.850 0.245 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.461 -3.942 1.600 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.887 -2.369 -0.924 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.454 -2.115 0.745 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.718 -1.819 0.410 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.779 -5.334 -0.133 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.390 -3.556 -0.433 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.289 -4.237 1.192 0.00 0.00 H+0 HETATM 116 H UNK 0 0.527 -1.643 -6.067 0.00 0.00 H+0 HETATM 117 H UNK 0 0.863 -3.183 -5.287 0.00 0.00 H+0 HETATM 118 H UNK 0 3.219 -0.434 -2.849 0.00 0.00 H+0 HETATM 119 H UNK 0 2.782 -2.406 -0.523 0.00 0.00 H+0 HETATM 120 H UNK 0 1.635 -1.080 -0.812 0.00 0.00 H+0 HETATM 121 H UNK 0 4.649 -1.051 1.653 0.00 0.00 H+0 HETATM 122 H UNK 0 5.542 -1.267 0.120 0.00 0.00 H+0 HETATM 123 H UNK 0 4.207 -2.376 0.549 0.00 0.00 H+0 HETATM 124 H UNK 0 3.348 0.983 -1.511 0.00 0.00 H+0 HETATM 125 H UNK 0 5.455 1.597 0.596 0.00 0.00 H+0 HETATM 126 H UNK 0 4.930 2.166 2.347 0.00 0.00 H+0 HETATM 127 H UNK 0 4.762 1.707 4.199 0.00 0.00 H+0 HETATM 128 H UNK 0 3.548 1.294 6.278 0.00 0.00 H+0 HETATM 129 H UNK 0 3.340 -0.196 5.322 0.00 0.00 H+0 HETATM 130 H UNK 0 1.206 0.537 6.161 0.00 0.00 H+0 HETATM 131 H UNK 0 1.219 1.121 4.504 0.00 0.00 H+0 HETATM 132 H UNK 0 2.069 3.089 4.626 0.00 0.00 H+0 HETATM 133 H UNK 0 3.501 3.812 6.099 0.00 0.00 H+0 HETATM 134 H UNK 0 2.309 3.846 2.509 0.00 0.00 H+0 HETATM 135 H UNK 0 3.630 5.466 2.781 0.00 0.00 H+0 HETATM 136 H UNK 0 5.385 2.653 -1.755 0.00 0.00 H+0 HETATM 137 H UNK 0 4.081 4.628 -2.606 0.00 0.00 H+0 HETATM 138 H UNK 0 2.719 5.338 -4.178 0.00 0.00 H+0 HETATM 139 H UNK 0 0.579 6.066 -5.032 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.115 5.096 -1.340 0.00 0.00 H+0 HETATM 141 H UNK 0 3.178 4.850 0.311 0.00 0.00 H+0 HETATM 142 H UNK 0 3.311 6.788 -1.125 0.00 0.00 H+0 HETATM 143 H UNK 0 5.439 4.153 0.677 0.00 0.00 H+0 HETATM 144 H UNK 0 6.013 5.831 -0.995 0.00 0.00 H+0 HETATM 145 H UNK 0 6.887 -0.748 -3.819 0.00 0.00 H+0 HETATM 146 H UNK 0 7.515 -0.879 -2.143 0.00 0.00 H+0 HETATM 147 H UNK 0 7.027 -2.353 -3.012 0.00 0.00 H+0 HETATM 148 H UNK 0 4.482 -2.948 -1.796 0.00 0.00 H+0 HETATM 149 H UNK 0 4.027 -4.640 -4.039 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.041 -1.293 5.264 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.483 -1.771 2.275 0.00 0.00 H+0 HETATM 152 H UNK 0 0.967 -1.998 3.306 0.00 0.00 H+0 HETATM 153 H UNK 0 0.442 -0.324 2.781 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.716 -2.794 3.441 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.889 -4.912 4.145 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.172 -4.348 4.021 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.737 -5.208 5.483 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.818 -2.717 4.454 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.202 -2.353 6.208 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.189 -2.205 7.742 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.836 -3.481 6.487 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 CONECT 3 2 4 76 82 CONECT 4 3 5 70 83 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 84 85 CONECT 9 8 10 11 86 CONECT 10 9 87 88 89 CONECT 11 9 12 90 91 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 27 92 CONECT 16 15 17 93 94 CONECT 17 16 18 95 96 CONECT 18 17 19 97 98 CONECT 19 18 20 99 100 CONECT 20 19 21 101 102 CONECT 21 20 22 103 104 CONECT 22 21 23 105 106 CONECT 23 22 24 107 108 CONECT 24 23 25 26 109 CONECT 25 24 110 111 112 CONECT 26 24 113 114 115 CONECT 27 15 28 116 117 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 66 118 CONECT 32 31 33 119 120 CONECT 33 32 34 35 CONECT 34 33 121 122 123 CONECT 35 33 36 62 124 CONECT 36 35 37 47 125 CONECT 37 36 38 CONECT 38 37 39 45 126 CONECT 39 38 40 CONECT 40 39 41 43 127 CONECT 41 40 42 128 129 CONECT 42 41 130 131 CONECT 43 40 44 45 132 CONECT 44 43 133 CONECT 45 43 46 38 134 CONECT 46 45 135 CONECT 47 36 48 60 136 CONECT 48 47 49 CONECT 49 48 50 58 137 CONECT 50 49 51 56 CONECT 51 50 52 138 CONECT 52 51 53 139 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 140 CONECT 56 55 57 50 CONECT 57 56 CONECT 58 49 59 60 141 CONECT 59 58 142 CONECT 60 58 61 47 143 CONECT 61 60 144 CONECT 62 35 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 145 146 147 CONECT 66 64 67 31 148 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 149 CONECT 70 4 71 CONECT 71 70 72 73 150 CONECT 72 71 151 152 153 CONECT 73 71 74 76 154 CONECT 74 73 75 CONECT 75 74 155 156 157 CONECT 76 73 77 3 158 CONECT 77 76 78 CONECT 78 77 159 160 161 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 4 CONECT 84 8 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 10 CONECT 90 11 CONECT 91 11 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 24 CONECT 110 25 CONECT 111 25 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 26 CONECT 116 27 CONECT 117 27 CONECT 118 31 CONECT 119 32 CONECT 120 32 CONECT 121 34 CONECT 122 34 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 38 CONECT 127 40 CONECT 128 41 CONECT 129 41 CONECT 130 42 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 49 CONECT 138 51 CONECT 139 52 CONECT 140 55 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 65 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 69 CONECT 150 71 CONECT 151 72 CONECT 152 72 CONECT 153 72 CONECT 154 73 CONECT 155 75 CONECT 156 75 CONECT 157 75 CONECT 158 76 CONECT 159 78 CONECT 160 78 CONECT 161 78 MASTER 0 0 0 0 0 0 0 0 161 0 330 0 END SMILES for NP0005958 ((-)-Caprazamycin F)[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0005958 ((-)-Caprazamycin F)InChI=1S/C51H83N5O22/c1-25(2)16-14-12-10-11-13-15-17-28(73-32(58)20-26(3)21-33(59)76-50-45(71-9)44(70-8)41(69-7)27(4)72-50)22-34(60)74-30-24-54(5)36(46(65)55(6)35(30)48(66)67)42(78-49-40(64)37(61)29(23-52)75-49)43-38(62)39(63)47(77-43)56-19-18-31(57)53-51(56)68/h18-19,25-30,35-45,47,49-50,61-64H,10-17,20-24,52H2,1-9H3,(H,66,67)(H,53,57,68)/t26-,27+,28-,29+,30-,35-,36-,37+,38-,39+,40+,41+,42-,43-,44+,45+,47+,49-,50-/m0/s1 3D Structure for NP0005958 ((-)-Caprazamycin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H83N5O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1118.2380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1117.55297 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-12-methyl-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tridecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-12-methyl-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}tridecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@@H](C)O[C@@H](OC(=O)C[C@@H](C)CC(=O)O[C@@H](CCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H](C(O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=CC(=O)NC3=O)C(=O)N(C)[C@@H]2C(O)=O)[C@H](OC)[C@@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H83N5O22/c1-25(2)16-14-12-10-11-13-15-17-28(73-32(58)20-26(3)21-33(59)76-50-45(71-9)44(70-8)41(69-7)27(4)72-50)22-34(60)74-30-24-54(5)36(46(65)55(6)35(30)48(66)67)42(78-49-40(64)37(61)29(23-52)75-49)43-38(62)39(63)47(77-43)56-19-18-31(57)53-51(56)68/h18-19,25-30,35-45,47,49-50,61-64H,10-17,20-24,52H2,1-9H3,(H,66,67)(H,53,57,68)/t26-,27+,28-,29+,30-,35-,36-,37+,38-,39+,40+,41+,42?,43-,44+,45+,47+,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PKWIDCLNQMPNGI-PVRDQFSGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Dipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438373 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587968 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
