Showing NP-Card for 3-Propionyl-4""-butyryltylosin (NP0021586)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:52:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021586 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-Propionyl-4""-butyryltylosin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-Propionyl-4""-butyryltylosin is found in Streptomyces and Streptomyces thermotolerans. Based on a literature review very few articles have been published on 3-Propionyl-4""-butyryltylosin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021586 (3-Propionyl-4""-butyryltylosin)
Mrv1652307042108003D
160163 0 0 0 0 999 V2000
12.8953 4.0936 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8198 2.9834 -0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4616 2.3200 -0.7728 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3127 1.2200 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2341 0.8848 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1236 0.5201 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9435 -0.5513 1.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8752 -0.0788 2.1327 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5627 -1.1776 3.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7398 0.3356 1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4340 -0.2242 0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0186 -0.3987 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 0.3487 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4611 1.3394 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4730 1.1311 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 1.3090 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 0.1408 -0.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7435 -0.0811 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 -0.2183 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2804 1.0453 1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7020 1.7919 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 1.9393 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2630 2.7802 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 2.7769 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 1.9791 -2.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 3.6121 -2.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9369 2.8114 0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.9532 2.5942 -1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8653 1.1903 0.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1249 2.1692 2.0788 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6506 1.6762 3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0804 1.3603 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.3341 -0.5791 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7503 -0.0937 -1.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0718 0.9679 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1474 0.8603 -3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8962 -0.9274 -0.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0330 -1.6849 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3864 -3.0449 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 -0.8542 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2684 -2.0926 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7106 -3.2376 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8035 -2.3612 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 -2.2515 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 -1.8612 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 -0.6898 -0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -2.5788 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3363 -3.4123 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 -1.6968 1.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1761 -1.4985 1.0139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5967 -2.0856 2.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0014 -3.3923 2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -4.3335 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 -1.0551 -0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8311 -1.6611 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -0.5357 -1.4913 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2455 -1.4787 -2.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1734 -0.9705 -3.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 -2.8366 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0215 -1.5822 0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4525 -1.7574 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.5361 -2.8724 1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.3571 0.7423 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8334 -1.9256 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0629 -0.7594 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 0.5031 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 0.8771 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 2.3438 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 0.8571 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 2.0739 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.2734 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 0.2010 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -0.1643 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 0.8588 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 1.1322 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 2.4261 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 2.5247 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 1.3256 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 3.5024 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 4.6926 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 3.8447 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 2.2664 -4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 3.6715 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 3.8806 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 2.8499 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 0.4768 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6457 3.0986 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 2.6003 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 0.5985 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6720 2.1141 3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 1.8973 4.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0233 2.1947 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4399 1.8434 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8483 -0.6992 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0873 2.1673 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0611 -0.3499 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1648 -0.7459 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2193 0.8296 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6535 -1.6407 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.3609 -3.1559 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7874 -0.8577 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 -3.5196 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0798 -4.0096 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 -2.8037 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 -0.7229 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 -2.0770 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 -2.2452 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 -2.2516 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 -1.4238 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -3.4775 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 -1.8031 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 -2.5968 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 0.2023 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 -1.6390 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 0.0765 -2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2040 -3.2820 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0021586 (3-Propionyl-4""-butyryltylosin)
RDKit 3D
160163 0 0 0 0 0 0 0 0999 V2000
12.8953 4.0936 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8198 2.9834 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4616 2.3200 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3127 1.2200 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2341 0.8848 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1236 0.5201 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9435 -0.5513 1.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8752 -0.0788 2.1327 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5627 -1.1776 3.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7398 0.3356 1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4340 -0.2242 0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0186 -0.3987 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 0.3487 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4611 1.3394 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4730 1.1311 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 1.3090 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 0.1408 -0.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7435 -0.0811 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 -0.2183 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0005 0.2023 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 0
11 12 1 0
12 13 1 0
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72158 1 0
72159 1 0
73160 1 0
M END
3D SDF for NP0021586 (3-Propionyl-4""-butyryltylosin)
Mrv1652307042108003D
160163 0 0 0 0 999 V2000
12.8953 4.0936 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8198 2.9834 -0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4616 2.3200 -0.7728 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3127 1.2200 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2341 0.8848 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1236 0.5201 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9435 -0.5513 1.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8752 -0.0788 2.1327 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5627 -1.1776 3.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7398 0.3356 1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4340 -0.2242 0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0186 -0.3987 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 0.3487 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4611 1.3394 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4730 1.1311 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 1.3090 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 0.1408 -0.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7435 -0.0811 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 -0.2183 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2804 1.0453 1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7020 1.7919 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 1.9393 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2630 2.7802 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 2.7769 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 1.9791 -2.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 3.6121 -2.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7896 3.3408 -3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.7503 -0.0937 -1.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5967 -2.0856 2.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0014 -3.3923 2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -4.3335 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 -1.0551 -0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8311 -1.6611 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -0.5357 -1.4913 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2455 -1.4787 -2.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1734 -0.9705 -3.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 -2.8366 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0215 -1.5822 0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4525 -1.7574 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3003 -2.0508 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5361 -2.8724 1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8354 5.1109 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8185 4.0217 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0552 4.0202 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9850 3.3695 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2517 2.0206 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8795 -0.7142 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3571 0.7423 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4662 -1.7690 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8334 -1.9256 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0629 -0.7594 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 0.5031 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 0.8771 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 2.3438 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 0.8571 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 2.0739 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.2734 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 0.2010 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -0.1643 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 0.8588 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 1.1322 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 2.4261 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 2.5247 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 1.3256 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 3.5024 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 4.6926 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 3.8447 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 2.2664 -4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 3.6715 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 3.8806 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0731 -2.2452 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 -2.2516 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 -1.4238 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -3.4775 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 -1.8031 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 -2.5968 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 0.2023 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 -1.6390 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 0.0765 -2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6553 -0.9553 -4.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2040 -3.2820 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -3.4608 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 -3.0135 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9927 -1.7040 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4078 -2.4036 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3659 -2.1185 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0140 -1.3620 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9693 -3.0794 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7402 -3.7047 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
22 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
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
35 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
17 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 1 0 0 0 0
67 69 1 0 0 0 0
11 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 1 0 0 0
71 7 1 0 0 0 0
66 13 1 0 0 0 0
60 19 1 0 0 0 0
47 38 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 0 0 0 0
3 80 1 0 0 0 0
7 81 1 1 0 0 0
8 82 1 1 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
11 86 1 6 0 0 0
13 87 1 6 0 0 0
14 88 1 1 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
17 92 1 6 0 0 0
19 93 1 6 0 0 0
20 94 1 1 0 0 0
21 95 1 0 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 6 0 0 0
26 99 1 0 0 0 0
26100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
32106 1 1 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 6 0 0 0
36113 1 0 0 0 0
36114 1 0 0 0 0
38115 1 1 0 0 0
40116 1 6 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
42120 1 6 0 0 0
43121 1 0 0 0 0
44122 1 6 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 1 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
50130 1 0 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
52133 1 0 0 0 0
53134 1 0 0 0 0
54135 1 0 0 0 0
57136 1 6 0 0 0
58137 1 0 0 0 0
58138 1 0 0 0 0
58139 1 0 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 6 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
64146 1 6 0 0 0
65147 1 0 0 0 0
66148 1 6 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
68151 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
72159 1 0 0 0 0
73160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021586
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(OC([H])([H])[C@]2([H])\C([H])=C(/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])=O)[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C4([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H87NO19/c1-15-18-40(58)71-50-33(9)66-42(26-53(50,10)62)72-47-32(8)68-51(45(61)43(47)54(11)12)73-46-30(6)38(70-39(57)17-3)25-41(59)69-37(16-2)35(23-28(4)19-20-36(56)29(5)24-34(46)21-22-55)27-65-52-49(64-14)48(63-13)44(60)31(7)67-52/h19-20,22-23,29-35,37-38,42-52,60-62H,15-18,21,24-27H2,1-14H3/b20-19-,28-23-/t29-,30+,31-,32+,33+,34+,35+,37+,38-,42-,43+,44+,45-,46-,47-,48-,49-,50+,51-,52+,53+/m1/s1
> <INCHI_KEY>
VHXRQUFBGZHQFX-GGFUBXOKSA-N
> <FORMULA>
C53H87NO19
> <MOLECULAR_WEIGHT>
1042.267
> <EXACT_MASS>
1041.587229585
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
112.96574277634025
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,6R)-6-{[(2S,3S,4S,5R,6S)-4-(dimethylamino)-6-{[(4R,5S,6S,7R,9R,11Z,13Z,15S,16S)-16-ethyl-15-({[(2S,3R,4R,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate
> <ALOGPS_LOGP>
3.76
> <JCHEM_LOGP>
5.043798483666668
> <ALOGPS_LOGS>
-4.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.190063280022148
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570145308741754
> <JCHEM_PKA_STRONGEST_BASIC>
7.195318081318838
> <JCHEM_POLAR_SURFACE_AREA>
250.80999999999995
> <JCHEM_REFRACTIVITY>
264.36490000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6R)-6-{[(2S,3S,4S,5R,6S)-4-(dimethylamino)-6-{[(4R,5S,6S,7R,9R,11Z,13Z,15S,16S)-16-ethyl-15-({[(2S,3R,4R,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021586 (3-Propionyl-4""-butyryltylosin)
RDKit 3D
160163 0 0 0 0 0 0 0 0999 V2000
12.8953 4.0936 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8198 2.9834 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4616 2.3200 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3127 1.2200 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2341 0.8848 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1236 0.5201 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9435 -0.5513 1.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8752 -0.0788 2.1327 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5627 -1.1776 3.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7398 0.3356 1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4340 -0.2242 0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0186 -0.3987 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 0.3487 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4611 1.3394 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4730 1.1311 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 1.3090 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 0.1408 -0.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7435 -0.0811 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 -0.2183 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2804 1.0453 1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7020 1.7919 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7738 1.9393 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2630 2.7802 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 2.7769 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 1.9791 -2.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 3.6121 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 3.3408 -3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 2.8114 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 2.4437 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 2.5942 -1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 2.0092 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 1.1903 0.9879 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1249 2.1692 2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6506 1.6762 3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 0.4120 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2780 1.2790 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4393 0.8589 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2600 -0.0837 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3563 0.5484 1.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0804 1.3603 0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1711 1.9966 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8274 0.5087 -0.7180 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3341 -0.5791 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7503 -0.0937 -1.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0718 0.9679 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1474 0.8603 -3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8962 -0.9274 -0.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0330 -1.6849 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3864 -3.0449 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 -0.8542 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2684 -2.0926 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7106 -3.2376 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8035 -2.3612 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 -2.2515 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 -1.8612 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 -0.6898 -0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -2.5788 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3363 -3.4123 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 -1.6968 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 -1.4985 1.0139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5967 -2.0856 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -3.3923 2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -4.3335 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3850 -1.0551 -0.6255 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8311 -1.6611 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -0.5357 -1.4913 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2455 -1.4787 -2.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1734 -0.9705 -3.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 -2.8366 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0215 -1.5822 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4525 -1.7574 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3003 -2.0508 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5361 -2.8724 1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8354 5.1109 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8185 4.0217 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0552 4.0202 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9850 3.3695 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5687 2.2181 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2517 2.0206 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7074 3.0982 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8795 -0.7142 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3571 0.7423 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4662 -1.7690 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8334 -1.9256 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0629 -0.7594 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 0.5031 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 0.8771 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 2.3438 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 0.8571 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 2.0739 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.2734 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 0.2010 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -0.1643 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 0.8588 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 1.1322 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 2.4261 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 2.5247 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 1.3256 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 3.5024 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 4.6926 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 3.8447 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 2.2664 -4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 3.6715 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 3.8806 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 2.8499 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 0.4768 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6457 3.0986 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 2.6003 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 0.5985 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6720 2.1141 3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 1.8973 4.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 0.2482 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0233 2.1947 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4399 1.8434 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8483 -0.6992 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5035 2.1640 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4527 1.2187 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8044 2.8685 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0873 2.1673 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5881 1.0427 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0611 -0.3499 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1648 -0.7459 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6847 -0.0994 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6088 1.6937 -4.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2193 0.8296 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6535 -1.6407 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6554 -3.5859 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3277 -3.4487 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3609 -3.1559 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7874 -0.8577 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 -3.5196 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0662 -4.0972 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 -2.8477 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 -2.7680 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 -2.5007 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -3.3580 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 -4.1894 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 -4.0096 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 -2.8037 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 -0.7229 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 -2.0770 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 -2.2452 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 -2.2516 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 -1.4238 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -3.4775 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 -1.8031 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 -2.5968 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 0.2023 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 -1.6390 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 0.0765 -2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6553 -0.9553 -4.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2040 -3.2820 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -3.4608 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 -3.0135 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9927 -1.7040 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4078 -2.4036 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3659 -2.1185 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0140 -1.3620 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9693 -3.0794 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7402 -3.7047 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
22 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 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
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
44 47 1 0
47 48 1 0
48 49 1 0
35 50 1 0
50 51 2 0
51 52 1 0
51 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
17 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
11 70 1 0
70 71 1 0
71 72 1 0
71 73 1 1
71 7 1 0
66 13 1 0
60 19 1 0
47 38 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
7 81 1 1
8 82 1 1
9 83 1 0
9 84 1 0
9 85 1 0
11 86 1 6
13 87 1 6
14 88 1 1
15 89 1 0
15 90 1 0
15 91 1 0
17 92 1 6
19 93 1 6
20 94 1 1
21 95 1 0
21 96 1 0
21 97 1 0
22 98 1 6
26 99 1 0
26100 1 0
27101 1 0
27102 1 0
27103 1 0
28104 1 0
28105 1 0
32106 1 1
33107 1 0
33108 1 0
34109 1 0
34110 1 0
34111 1 0
35112 1 6
36113 1 0
36114 1 0
38115 1 1
40116 1 6
41117 1 0
41118 1 0
41119 1 0
42120 1 6
43121 1 0
44122 1 6
46123 1 0
46124 1 0
46125 1 0
47126 1 1
49127 1 0
49128 1 0
49129 1 0
50130 1 0
52131 1 0
52132 1 0
52133 1 0
53134 1 0
54135 1 0
57136 1 6
58137 1 0
58138 1 0
58139 1 0
59140 1 0
59141 1 0
60142 1 6
61143 1 0
61144 1 0
62145 1 0
64146 1 6
65147 1 0
66148 1 6
68149 1 0
68150 1 0
68151 1 0
69152 1 0
69153 1 0
69154 1 0
70155 1 0
70156 1 0
72157 1 0
72158 1 0
72159 1 0
73160 1 0
M END
PDB for NP0021586 (3-Propionyl-4""-butyryltylosin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.895 4.094 -1.673 0.00 0.00 C+0 HETATM 2 C UNK 0 12.820 2.983 -0.655 0.00 0.00 C+0 HETATM 3 C UNK 0 11.462 2.320 -0.773 0.00 0.00 C+0 HETATM 4 C UNK 0 11.313 1.220 0.197 0.00 0.00 C+0 HETATM 5 O UNK 0 12.234 0.885 0.988 0.00 0.00 O+0 HETATM 6 O UNK 0 10.124 0.520 0.253 0.00 0.00 O+0 HETATM 7 C UNK 0 9.944 -0.551 1.183 0.00 0.00 C+0 HETATM 8 C UNK 0 8.875 -0.079 2.133 0.00 0.00 C+0 HETATM 9 C UNK 0 8.563 -1.178 3.113 0.00 0.00 C+0 HETATM 10 O UNK 0 7.740 0.336 1.526 0.00 0.00 O+0 HETATM 11 C UNK 0 7.434 -0.224 0.319 0.00 0.00 C+0 HETATM 12 O UNK 0 6.019 -0.399 0.350 0.00 0.00 O+0 HETATM 13 C UNK 0 5.363 0.349 -0.583 0.00 0.00 C+0 HETATM 14 C UNK 0 4.461 1.339 0.127 0.00 0.00 C+0 HETATM 15 C UNK 0 4.473 1.131 1.617 0.00 0.00 C+0 HETATM 16 O UNK 0 3.174 1.309 -0.295 0.00 0.00 O+0 HETATM 17 C UNK 0 2.489 0.141 -0.401 0.00 0.00 C+0 HETATM 18 O UNK 0 1.744 -0.081 0.724 0.00 0.00 O+0 HETATM 19 C UNK 0 0.366 -0.218 0.571 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.280 1.045 1.054 0.00 0.00 C+0 HETATM 21 C UNK 0 0.702 1.792 1.917 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.774 1.939 -0.002 0.00 0.00 C+0 HETATM 23 O UNK 0 0.263 2.780 -0.481 0.00 0.00 O+0 HETATM 24 C UNK 0 0.653 2.777 -1.801 0.00 0.00 C+0 HETATM 25 O UNK 0 0.041 1.979 -2.591 0.00 0.00 O+0 HETATM 26 C UNK 0 1.708 3.612 -2.367 0.00 0.00 C+0 HETATM 27 C UNK 0 1.790 3.341 -3.873 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.937 2.811 0.334 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.147 2.444 -0.423 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.953 2.594 -1.716 0.00 0.00 O+0 HETATM 31 O UNK 0 -4.344 2.009 -0.084 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.865 1.190 0.988 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.125 2.169 2.079 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.651 1.676 3.370 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.053 0.412 0.453 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.278 1.279 0.364 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.439 0.859 -0.076 0.00 0.00 O+0 HETATM 38 C UNK 0 -9.260 -0.084 0.354 0.00 0.00 C+0 HETATM 39 O UNK 0 -10.356 0.548 1.106 0.00 0.00 O+0 HETATM 40 C UNK 0 -11.080 1.360 0.279 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.171 1.997 1.153 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.827 0.509 -0.718 0.00 0.00 C+0 HETATM 43 O UNK 0 -12.334 -0.579 0.009 0.00 0.00 O+0 HETATM 44 C UNK 0 -10.750 -0.094 -1.634 0.00 0.00 C+0 HETATM 45 O UNK 0 -10.072 0.968 -2.177 0.00 0.00 O+0 HETATM 46 C UNK 0 -10.147 0.860 -3.570 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.896 -0.927 -0.684 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.033 -1.685 -1.402 0.00 0.00 O+0 HETATM 49 C UNK 0 -9.386 -3.045 -1.375 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.383 -0.854 1.097 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.268 -2.093 0.614 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.711 -3.238 1.525 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.803 -2.361 -0.700 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.577 -2.252 -1.142 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.353 -1.861 -0.513 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.915 -0.690 -0.779 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.456 -2.579 0.413 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.336 -3.412 1.311 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.623 -1.697 1.280 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.176 -1.498 1.014 0.00 0.00 C+0 HETATM 61 C UNK 0 0.597 -2.086 2.227 0.00 0.00 C+0 HETATM 62 C UNK 0 0.001 -3.392 2.621 0.00 0.00 C+0 HETATM 63 O UNK 0 0.203 -4.333 1.886 0.00 0.00 O+0 HETATM 64 C UNK 0 3.385 -1.055 -0.626 0.00 0.00 C+0 HETATM 65 O UNK 0 3.831 -1.661 0.526 0.00 0.00 O+0 HETATM 66 C UNK 0 4.546 -0.536 -1.491 0.00 0.00 C+0 HETATM 67 N UNK 0 5.245 -1.479 -2.221 0.00 0.00 N+0 HETATM 68 C UNK 0 6.173 -0.971 -3.168 0.00 0.00 C+0 HETATM 69 C UNK 0 5.267 -2.837 -1.921 0.00 0.00 C+0 HETATM 70 C UNK 0 8.021 -1.582 0.057 0.00 0.00 C+0 HETATM 71 C UNK 0 9.453 -1.757 0.450 0.00 0.00 C+0 HETATM 72 C UNK 0 10.300 -2.051 -0.781 0.00 0.00 C+0 HETATM 73 O UNK 0 9.536 -2.872 1.334 0.00 0.00 O+0 HETATM 74 H UNK 0 12.835 5.111 -1.212 0.00 0.00 H+0 HETATM 75 H UNK 0 13.819 4.022 -2.280 0.00 0.00 H+0 HETATM 76 H UNK 0 12.055 4.020 -2.393 0.00 0.00 H+0 HETATM 77 H UNK 0 12.985 3.369 0.371 0.00 0.00 H+0 HETATM 78 H UNK 0 13.569 2.218 -0.939 0.00 0.00 H+0 HETATM 79 H UNK 0 11.252 2.021 -1.808 0.00 0.00 H+0 HETATM 80 H UNK 0 10.707 3.098 -0.500 0.00 0.00 H+0 HETATM 81 H UNK 0 10.880 -0.714 1.771 0.00 0.00 H+0 HETATM 82 H UNK 0 9.357 0.742 2.756 0.00 0.00 H+0 HETATM 83 H UNK 0 9.466 -1.769 3.392 0.00 0.00 H+0 HETATM 84 H UNK 0 7.833 -1.926 2.750 0.00 0.00 H+0 HETATM 85 H UNK 0 8.063 -0.759 4.043 0.00 0.00 H+0 HETATM 86 H UNK 0 7.652 0.503 -0.493 0.00 0.00 H+0 HETATM 87 H UNK 0 6.116 0.877 -1.186 0.00 0.00 H+0 HETATM 88 H UNK 0 4.868 2.344 -0.077 0.00 0.00 H+0 HETATM 89 H UNK 0 3.450 0.857 2.016 0.00 0.00 H+0 HETATM 90 H UNK 0 4.710 2.074 2.181 0.00 0.00 H+0 HETATM 91 H UNK 0 5.102 0.273 1.941 0.00 0.00 H+0 HETATM 92 H UNK 0 1.867 0.201 -1.335 0.00 0.00 H+0 HETATM 93 H UNK 0 0.274 -0.164 -0.561 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.145 0.859 1.736 0.00 0.00 H+0 HETATM 95 H UNK 0 1.210 1.132 2.655 0.00 0.00 H+0 HETATM 96 H UNK 0 1.410 2.426 1.390 0.00 0.00 H+0 HETATM 97 H UNK 0 0.142 2.525 2.596 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.113 1.326 -0.899 0.00 0.00 H+0 HETATM 99 H UNK 0 2.707 3.502 -1.902 0.00 0.00 H+0 HETATM 100 H UNK 0 1.366 4.693 -2.311 0.00 0.00 H+0 HETATM 101 H UNK 0 2.693 3.845 -4.304 0.00 0.00 H+0 HETATM 102 H UNK 0 1.891 2.266 -4.106 0.00 0.00 H+0 HETATM 103 H UNK 0 0.850 3.672 -4.379 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.718 3.881 0.030 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.015 2.850 1.415 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.143 0.477 1.366 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.646 3.099 1.719 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.102 2.600 2.329 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.750 0.599 3.381 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.672 2.114 3.613 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.967 1.897 4.262 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.754 0.248 -0.634 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.023 2.195 -0.312 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.440 1.843 1.334 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.848 -0.699 1.151 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.504 2.164 -0.203 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.453 1.219 1.899 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.804 2.869 1.691 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.087 2.167 0.544 0.00 0.00 H+0 HETATM 120 H UNK 0 -12.588 1.043 -1.281 0.00 0.00 H+0 HETATM 121 H UNK 0 -13.061 -0.350 0.614 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.165 -0.746 -2.391 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.685 -0.099 -3.902 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.609 1.694 -4.068 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.219 0.830 -3.858 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.653 -1.641 -0.221 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.655 -3.586 -1.990 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.328 -3.449 -0.342 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.361 -3.156 -1.862 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.787 -0.858 2.135 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.973 -3.520 2.258 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.066 -4.097 0.962 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.587 -2.848 2.128 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.531 -2.768 -1.482 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.534 -2.501 -2.274 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.835 -3.358 -0.108 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.684 -4.189 1.831 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.080 -4.010 0.780 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.723 -2.804 2.153 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.142 -0.723 1.300 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.804 -2.077 2.341 0.00 0.00 H+0 HETATM 142 H UNK 0 0.073 -2.245 0.224 0.00 0.00 H+0 HETATM 143 H UNK 0 1.634 -2.252 2.014 0.00 0.00 H+0 HETATM 144 H UNK 0 0.521 -1.424 3.091 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.561 -3.478 3.501 0.00 0.00 H+0 HETATM 146 H UNK 0 2.807 -1.803 -1.241 0.00 0.00 H+0 HETATM 147 H UNK 0 3.516 -2.597 0.607 0.00 0.00 H+0 HETATM 148 H UNK 0 4.000 0.202 -2.200 0.00 0.00 H+0 HETATM 149 H UNK 0 7.079 -1.639 -3.270 0.00 0.00 H+0 HETATM 150 H UNK 0 6.457 0.077 -2.981 0.00 0.00 H+0 HETATM 151 H UNK 0 5.655 -0.955 -4.177 0.00 0.00 H+0 HETATM 152 H UNK 0 6.204 -3.282 -2.382 0.00 0.00 H+0 HETATM 153 H UNK 0 4.446 -3.461 -2.335 0.00 0.00 H+0 HETATM 154 H UNK 0 5.364 -3.014 -0.829 0.00 0.00 H+0 HETATM 155 H UNK 0 7.993 -1.704 -1.070 0.00 0.00 H+0 HETATM 156 H UNK 0 7.408 -2.404 0.500 0.00 0.00 H+0 HETATM 157 H UNK 0 11.366 -2.119 -0.566 0.00 0.00 H+0 HETATM 158 H UNK 0 10.014 -1.362 -1.584 0.00 0.00 H+0 HETATM 159 H UNK 0 9.969 -3.079 -1.116 0.00 0.00 H+0 HETATM 160 H UNK 0 9.740 -3.705 0.846 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 79 80 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 71 81 CONECT 8 7 9 10 82 CONECT 9 8 83 84 85 CONECT 10 8 11 CONECT 11 10 12 70 86 CONECT 12 11 13 CONECT 13 12 14 66 87 CONECT 14 13 15 16 88 CONECT 15 14 89 90 91 CONECT 16 14 17 CONECT 17 16 18 64 92 CONECT 18 17 19 CONECT 19 18 20 60 93 CONECT 20 19 21 22 94 CONECT 21 20 95 96 97 CONECT 22 20 23 28 98 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 99 100 CONECT 27 26 101 102 103 CONECT 28 22 29 104 105 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 35 106 CONECT 33 32 34 107 108 CONECT 34 33 109 110 111 CONECT 35 32 36 50 112 CONECT 36 35 37 113 114 CONECT 37 36 38 CONECT 38 37 39 47 115 CONECT 39 38 40 CONECT 40 39 41 42 116 CONECT 41 40 117 118 119 CONECT 42 40 43 44 120 CONECT 43 42 121 CONECT 44 42 45 47 122 CONECT 45 44 46 CONECT 46 45 123 124 125 CONECT 47 44 48 38 126 CONECT 48 47 49 CONECT 49 48 127 128 129 CONECT 50 35 51 130 CONECT 51 50 52 53 CONECT 52 51 131 132 133 CONECT 53 51 54 134 CONECT 54 53 55 135 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 59 136 CONECT 58 57 137 138 139 CONECT 59 57 60 140 141 CONECT 60 59 61 19 142 CONECT 61 60 62 143 144 CONECT 62 61 63 145 CONECT 63 62 CONECT 64 17 65 66 146 CONECT 65 64 147 CONECT 66 64 67 13 148 CONECT 67 66 68 69 CONECT 68 67 149 150 151 CONECT 69 67 152 153 154 CONECT 70 11 71 155 156 CONECT 71 70 72 73 7 CONECT 72 71 157 158 159 CONECT 73 71 160 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 3 CONECT 81 7 CONECT 82 8 CONECT 83 9 CONECT 84 9 CONECT 85 9 CONECT 86 11 CONECT 87 13 CONECT 88 14 CONECT 89 15 CONECT 90 15 CONECT 91 15 CONECT 92 17 CONECT 93 19 CONECT 94 20 CONECT 95 21 CONECT 96 21 CONECT 97 21 CONECT 98 22 CONECT 99 26 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 27 CONECT 104 28 CONECT 105 28 CONECT 106 32 CONECT 107 33 CONECT 108 33 CONECT 109 34 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 36 CONECT 114 36 CONECT 115 38 CONECT 116 40 CONECT 117 41 CONECT 118 41 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 44 CONECT 123 46 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 49 CONECT 128 49 CONECT 129 49 CONECT 130 50 CONECT 131 52 CONECT 132 52 CONECT 133 52 CONECT 134 53 CONECT 135 54 CONECT 136 57 CONECT 137 58 CONECT 138 58 CONECT 139 58 CONECT 140 59 CONECT 141 59 CONECT 142 60 CONECT 143 61 CONECT 144 61 CONECT 145 62 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 68 CONECT 150 68 CONECT 151 68 CONECT 152 69 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 72 CONECT 158 72 CONECT 159 72 CONECT 160 73 MASTER 0 0 0 0 0 0 0 0 160 0 326 0 END SMILES for NP0021586 (3-Propionyl-4""-butyryltylosin)[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(OC([H])([H])[C@]2([H])\C([H])=C(/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])=O)[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C4([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H] INCHI for NP0021586 (3-Propionyl-4""-butyryltylosin)InChI=1S/C53H87NO19/c1-15-18-40(58)71-50-33(9)66-42(26-53(50,10)62)72-47-32(8)68-51(45(61)43(47)54(11)12)73-46-30(6)38(70-39(57)17-3)25-41(59)69-37(16-2)35(23-28(4)19-20-36(56)29(5)24-34(46)21-22-55)27-65-52-49(64-14)48(63-13)44(60)31(7)67-52/h19-20,22-23,29-35,37-38,42-52,60-62H,15-18,21,24-27H2,1-14H3/b20-19-,28-23-/t29-,30+,31-,32+,33+,34+,35+,37+,38-,42-,43+,44+,45-,46-,47-,48-,49-,50+,51-,52+,53+/m1/s1 3D Structure for NP0021586 (3-Propionyl-4""-butyryltylosin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H87NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1042.2670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1041.58723 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,6R)-6-{[(2S,3S,4S,5R,6S)-4-(dimethylamino)-6-{[(4R,5S,6S,7R,9R,11Z,13Z,15S,16S)-16-ethyl-15-({[(2S,3R,4R,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,6R)-6-{[(2S,3S,4S,5R,6S)-4-(dimethylamino)-6-{[(4R,5S,6S,7R,9R,11Z,13Z,15S,16S)-16-ethyl-15-({[(2S,3R,4R,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C/C(/C)=C\C(COC3OC(C)C(O)C(OC)C3OC)[C@H](CC)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2C)C(O)C1N(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H87NO19/c1-15-18-40(58)71-50-33(9)66-42(26-53(50,10)62)72-47-32(8)68-51(45(61)43(47)54(11)12)73-46-30(6)38(70-39(57)17-3)25-41(59)69-37(16-2)35(23-28(4)19-20-36(56)29(5)24-34(46)21-22-55)27-65-52-49(64-14)48(63-13)44(60)31(7)67-52/h19-20,22-23,29-35,37-38,42-52,60-62H,15-18,21,24-27H2,1-14H3/b20-19-,28-23-/t29-,30+,31?,32?,33?,34+,35?,37+,38-,42?,43?,44?,45?,46-,47?,48?,49?,50?,51?,52?,53?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VHXRQUFBGZHQFX-GGFUBXOKSA-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 | NPA012040 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586457 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
