Showing NP-Card for 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester (NP0011590)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:13:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011590 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester is found in Streptomyces sp. 211726. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester)
Mrv1652307012121553D
189190 0 0 0 0 999 V2000
12.8203 -1.0098 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8535 -0.9580 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2732 0.0900 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7043 1.1982 0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8784 2.3135 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3032 0.0640 -1.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6827 0.9475 -2.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1886 0.8962 -2.7188 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5304 1.2479 -1.4407 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0369 1.2008 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3918 0.8860 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 0.8372 -2.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2301 1.1925 -1.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7280 1.1507 -1.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0996 1.5139 -0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6141 2.9054 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4830 0.7812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9547 -0.7905 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6217 -3.3690 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -2.6522 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5643 2.9643 1.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0634 3.0102 2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.6514 -1.6100 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9361 0.0408 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.2725 2.8559 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4853 1.4455 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9883 0.6490 -3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 -0.2364 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 1.4305 -3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6256 2.1851 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 0.4905 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 1.8346 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 0.1137 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 1.5202 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 2.9348 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 3.5504 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 3.4122 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 0.5320 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4943 -2.6988 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -3.6099 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6627 1.7064 3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1793 1.7875 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 2.8809 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester)
RDKit 3D
189190 0 0 0 0 0 0 0 0999 V2000
12.8203 -1.0098 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8535 -0.9580 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2732 0.0900 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7043 1.1982 0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8784 2.3135 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3032 0.0640 -1.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6827 0.9475 -2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1886 0.8962 -2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5304 1.2479 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0369 1.2008 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3918 0.8860 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 0.8372 -2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2301 1.1925 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 1.1507 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 1.5139 -0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6141 2.9054 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4830 0.7812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9547 -0.7905 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -2.0352 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -2.8576 1.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 -2.6643 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -3.3690 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -2.6522 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 -2.6204 -2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -3.3953 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 -4.7300 -1.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0080 -5.5226 -2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -5.4943 -1.2799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0880 -6.7963 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -4.9039 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 -5.0672 -0.9434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5065 -5.0793 -2.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -6.2338 -0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9614 -7.1330 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -5.8608 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7006 -6.9368 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -5.4096 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 -5.5688 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2342 -4.2657 1.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8744 -4.4231 2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6888 -3.8938 1.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9559 -2.7889 2.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2733 -3.7301 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0265 -2.3675 -0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2591 -1.9731 -1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7448 -1.4764 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2003 -0.2726 0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1475 0.6884 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 2.0592 0.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8909 2.8505 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2648 3.2878 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5749 2.9815 -1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4698 4.1241 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1035 4.3833 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3435 5.2388 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0303 6.5846 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3052 7.3865 -0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8636 7.5722 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9597 8.7186 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 2.6841 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 3.8830 1.0957 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8544 4.5228 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 3.5293 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 4.0781 1.5278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7350 3.3418 2.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 4.1978 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 2.9643 1.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2179 1.8661 0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 3.0102 2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 4.3241 3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 1.9415 3.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 0.6037 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 0.3350 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 0.7208 2.1007 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0577 1.8719 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 -0.6148 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -1.4669 -1.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7096 -2.0110 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 -2.5365 -1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6554 -2.6011 -2.8268 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6514 -1.6100 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9361 0.0408 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8477 -1.4207 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7104 1.2011 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8495 1.9689 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8222 2.9596 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2725 2.8559 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8773 -0.7417 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1316 0.7637 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0292 2.0115 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8634 1.6452 -3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8778 -0.1312 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8205 0.5745 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7871 2.2932 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4853 1.4455 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9883 0.6490 -3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 -0.2364 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 1.4305 -3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6256 2.1851 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 0.4905 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 1.8346 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 0.1137 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 1.5202 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 2.9348 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 3.5504 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 3.4122 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 0.5320 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4943 -2.6988 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -3.6099 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7749 -4.3333 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0324 -2.6594 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 -1.9270 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 -3.0066 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 -4.7664 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 -6.2906 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 -6.0032 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 -4.7953 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 -5.5029 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 -6.9083 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 -3.8416 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -5.4526 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -4.1332 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 -5.9593 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -6.8712 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -7.7507 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4202 -6.5925 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2103 -7.8614 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 -5.0496 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -7.6619 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -4.3127 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -5.8769 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6053 -6.3680 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7443 -6.0150 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -3.5004 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4216 -5.3297 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 -4.6340 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 -3.5703 3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2306 -4.7556 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6008 -2.9777 2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3602 -3.9517 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8715 -4.5456 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0302 -1.4856 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 0.1248 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 0.7339 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 0.3572 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 1.9037 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1767 3.5629 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1799 5.0691 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3847 4.7801 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4575 3.3880 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1434 4.7214 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7109 5.4317 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2866 7.1265 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6309 6.5058 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0303 6.8627 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3528 8.5702 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6164 6.7663 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0666 7.4769 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9634 9.0602 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9348 8.6592 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7231 9.4491 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 2.9369 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 1.8871 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 4.6168 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 5.3049 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 4.0457 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 2.4373 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 5.1316 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 2.3795 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 4.2552 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 5.1241 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 3.0712 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 1.4902 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 4.7996 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 5.0234 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 4.2265 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 2.1316 4.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 -0.2088 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -0.2572 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 -0.1702 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 1.7064 3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1793 1.7875 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 2.8809 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -1.2406 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 0.2390 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -0.7516 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -2.9455 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 -3.5284 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2690 -3.3631 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 6
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
49 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 1 0
47 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
74 17 1 0
79 44 1 0
1 81 1 0
1 82 1 0
1 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
7 89 1 0
7 90 1 0
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
11 96 1 0
12 97 1 0
12 98 1 0
13 99 1 0
13100 1 0
14101 1 0
14102 1 0
15103 1 6
16104 1 0
16105 1 0
16106 1 0
17107 1 1
22108 1 0
22109 1 0
22110 1 0
23111 1 0
24112 1 0
25113 1 0
26114 1 1
27115 1 0
27116 1 0
27117 1 0
28118 1 6
29119 1 0
30120 1 0
30121 1 0
31122 1 6
32123 1 0
33124 1 1
34125 1 0
34126 1 0
34127 1 0
35128 1 1
36129 1 0
37130 1 0
37131 1 0
38132 1 0
38133 1 0
39134 1 6
40135 1 0
40136 1 0
40137 1 0
41138 1 1
42139 1 0
43140 1 0
43141 1 0
45142 1 0
47143 1 6
48144 1 0
48145 1 0
49146 1 6
53147 1 0
53148 1 0
54149 1 0
54150 1 0
55151 1 0
55152 1 0
56153 1 0
56154 1 0
57155 1 6
58156 1 0
58157 1 0
58158 1 0
59159 1 0
59160 1 0
59161 1 0
60162 1 0
60163 1 0
61164 1 1
62165 1 0
63166 1 0
63167 1 0
64168 1 1
65169 1 0
66170 1 0
66171 1 0
67172 1 6
68173 1 0
70174 1 0
70175 1 0
70176 1 0
71177 1 0
72178 1 0
73179 1 0
74180 1 1
75181 1 0
75182 1 0
75183 1 0
76184 1 0
76185 1 0
77186 1 6
78187 1 0
79188 1 1
80189 1 0
M END
3D SDF for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester)
Mrv1652307012121553D
189190 0 0 0 0 999 V2000
12.8203 -1.0098 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8535 -0.9580 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2732 0.0900 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7043 1.1982 0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8784 2.3135 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3032 0.0640 -1.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6827 0.9475 -2.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1886 0.8962 -2.7188 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5304 1.2479 -1.4407 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0369 1.2008 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3918 0.8860 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 0.8372 -2.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2301 1.1925 -1.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7280 1.1507 -1.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0996 1.5139 -0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6141 2.9054 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4830 0.7812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9547 -0.7905 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -2.0352 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -2.8576 1.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 -2.6643 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -3.3690 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -2.6522 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 -2.6204 -2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -3.3953 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 -4.7300 -1.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0080 -5.5226 -2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -5.4943 -1.2799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0880 -6.7963 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -4.9039 -0.3653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6100 -5.0672 -0.9434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5065 -5.0793 -2.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -6.2338 -0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9614 -7.1330 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -5.8608 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7006 -6.9368 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -5.4096 -0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9110 -5.5688 0.8355 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2342 -4.2657 1.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8744 -4.4231 2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6888 -3.8938 1.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9559 -2.7889 2.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2733 -3.7301 0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0265 -2.3675 -0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2591 -1.9731 -1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7448 -1.4764 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2003 -0.2726 0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1475 0.6884 1.1573 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7594 2.0592 0.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8909 2.8505 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2648 3.2878 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5749 2.9815 -1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4698 4.1241 -1.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1035 4.3833 0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3435 5.2388 0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0303 6.5846 -0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3052 7.3865 -0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8636 7.5722 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9597 8.7186 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8013 2.6841 1.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0721 3.8830 1.0957 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8544 4.5228 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 3.5293 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6673 4.0781 1.5278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7350 3.3418 2.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 4.1978 0.9504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5643 2.9643 1.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2179 1.8661 0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 3.0102 2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 4.3241 3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 1.9415 3.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 0.6037 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 0.3350 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 0.7208 2.1007 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0577 1.8719 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 -0.6148 -0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9666 -1.4669 -1.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7096 -2.0110 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 -2.5365 -1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6554 -2.6011 -2.8268 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6514 -1.6100 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9361 0.0408 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8477 -1.4207 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7104 1.2011 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8495 1.9689 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8222 2.9596 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2725 2.8559 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8773 -0.7417 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1316 0.7637 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0292 2.0115 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8634 1.6452 -3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8778 -0.1312 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8205 0.5745 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7871 2.2932 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4853 1.4455 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9883 0.6490 -3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 -0.2364 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 1.4305 -3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6256 2.1851 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 0.4905 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 1.8346 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 0.1137 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 1.5202 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 2.9348 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 3.5504 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 3.4122 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 0.5320 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4943 -2.6988 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 -3.6099 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7749 -4.3333 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0324 -2.6594 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 -1.9270 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 -3.0066 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 -4.7664 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 -6.2906 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 -6.0032 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 -4.7953 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 -5.5029 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 -6.9083 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 -3.8416 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -5.4526 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -4.1332 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 -5.9593 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -6.8712 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -7.7507 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4202 -6.5925 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2103 -7.8614 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 -5.0496 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -7.6619 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -4.3127 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -5.8769 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6053 -6.3680 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7443 -6.0150 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -3.5004 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4216 -5.3297 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 -4.6340 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 -3.5703 3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2306 -4.7556 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6008 -2.9777 2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3602 -3.9517 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8715 -4.5456 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0302 -1.4856 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 0.1248 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 0.7339 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 0.3572 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 1.9037 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1767 3.5629 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1799 5.0691 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3847 4.7801 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4575 3.3880 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1434 4.7214 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7109 5.4317 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2866 7.1265 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6309 6.5058 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0303 6.8627 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3528 8.5702 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6164 6.7663 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0666 7.4769 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9634 9.0602 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9348 8.6592 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7231 9.4491 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 2.9369 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 1.8871 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 4.6168 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 5.3049 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 4.0457 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 2.4373 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 5.1316 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 2.3795 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 4.2552 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 5.1241 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 3.0712 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 1.4902 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 4.7996 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 5.0234 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 4.2265 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 2.1316 4.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 -0.2088 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -0.2572 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 -0.1702 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 1.7064 3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1793 1.7875 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 2.8809 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -1.2406 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 0.2390 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -0.7516 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8155 -2.9455 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 -3.5284 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2690 -3.3631 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
3 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
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 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
39 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 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
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
49 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 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
69 70 1 0 0 0 0
69 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
47 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
74 17 1 0 0 0 0
79 44 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
7 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 6 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
16106 1 0 0 0 0
17107 1 1 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
26114 1 1 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 6 0 0 0
32123 1 0 0 0 0
33124 1 1 0 0 0
34125 1 0 0 0 0
34126 1 0 0 0 0
34127 1 0 0 0 0
35128 1 1 0 0 0
36129 1 0 0 0 0
37130 1 0 0 0 0
37131 1 0 0 0 0
38132 1 0 0 0 0
38133 1 0 0 0 0
39134 1 6 0 0 0
40135 1 0 0 0 0
40136 1 0 0 0 0
40137 1 0 0 0 0
41138 1 1 0 0 0
42139 1 0 0 0 0
43140 1 0 0 0 0
43141 1 0 0 0 0
45142 1 0 0 0 0
47143 1 6 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
49146 1 6 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 0 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
56153 1 0 0 0 0
56154 1 0 0 0 0
57155 1 6 0 0 0
58156 1 0 0 0 0
58157 1 0 0 0 0
58158 1 0 0 0 0
59159 1 0 0 0 0
59160 1 0 0 0 0
59161 1 0 0 0 0
60162 1 0 0 0 0
60163 1 0 0 0 0
61164 1 1 0 0 0
62165 1 0 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
64168 1 1 0 0 0
65169 1 0 0 0 0
66170 1 0 0 0 0
66171 1 0 0 0 0
67172 1 6 0 0 0
68173 1 0 0 0 0
70174 1 0 0 0 0
70175 1 0 0 0 0
70176 1 0 0 0 0
71177 1 0 0 0 0
72178 1 0 0 0 0
73179 1 0 0 0 0
74180 1 1 0 0 0
75181 1 0 0 0 0
75182 1 0 0 0 0
75183 1 0 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
77186 1 6 0 0 0
78187 1 0 0 0 0
79188 1 1 0 0 0
80189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011590
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H109N3O15/c1-39(2)22-17-18-28-57(74)78-49-33-47(66)32-48(67)34-52(69)40(3)24-20-26-44(7)58(43(6)23-16-14-12-13-15-19-31-65-61(63-10)64-11)79-60(76)45(8)27-21-25-41(4)53(70)37-54(71)46(9)51(68)30-29-42(5)56(73)38-62(77)59(75)55(72)36-50(35-49)80-62/h12-13,20-21,24-27,39,41-44,46-56,58-59,66-73,75,77H,14-19,22-23,28-38H2,1-11H3,(H2,63,64,65)/b13-12+,25-21-,26-20-,40-24-,45-27-/t41-,42-,43-,44-,46+,47+,48+,49-,50-,51+,52-,53-,54+,55+,56-,58-,59-,62+/m0/s1
> <INCHI_KEY>
BRLHILFTNILTRK-JQUSORQQSA-N
> <FORMULA>
C62H109N3O15
> <MOLECULAR_WEIGHT>
1136.56
> <EXACT_MASS>
1135.785869822
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
130.27714034269232
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate
> <ALOGPS_LOGP>
3.41
> <JCHEM_LOGP>
4.757396365470059
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.146361836106657
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.926578534422584
> <JCHEM_PKA_STRONGEST_BASIC>
12.213701891545842
> <JCHEM_POLAR_SURFACE_AREA>
300.55
> <JCHEM_REFRACTIVITY>
317.3374999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester)
RDKit 3D
189190 0 0 0 0 0 0 0 0999 V2000
12.8203 -1.0098 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8535 -0.9580 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2732 0.0900 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7043 1.1982 0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8784 2.3135 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3032 0.0640 -1.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6827 0.9475 -2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1886 0.8962 -2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5304 1.2479 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0369 1.2008 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3918 0.8860 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 0.8372 -2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2301 1.1925 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 1.1507 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 1.5139 -0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6141 2.9054 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4830 0.7812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9547 -0.7905 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -2.0352 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -2.8576 1.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 -2.6643 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -3.3690 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -2.6522 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 -2.6204 -2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -3.3953 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 -4.7300 -1.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0080 -5.5226 -2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -5.4943 -1.2799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0880 -6.7963 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -4.9039 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 -5.0672 -0.9434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5065 -5.0793 -2.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -6.2338 -0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9614 -7.1330 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -5.8608 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7006 -6.9368 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -5.4096 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 -5.5688 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2342 -4.2657 1.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8744 -4.4231 2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
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79188 1 1
80189 1 0
M END
PDB for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester)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 12.820 -1.010 1.775 0.00 0.00 C+0 HETATM 2 N UNK 0 12.854 -0.958 0.338 0.00 0.00 N+0 HETATM 3 C UNK 0 13.273 0.090 -0.280 0.00 0.00 C+0 HETATM 4 N UNK 0 13.704 1.198 0.490 0.00 0.00 N+0 HETATM 5 C UNK 0 12.878 2.313 0.825 0.00 0.00 C+0 HETATM 6 N UNK 0 13.303 0.064 -1.697 0.00 0.00 N+0 HETATM 7 C UNK 0 12.683 0.948 -2.614 0.00 0.00 C+0 HETATM 8 C UNK 0 11.189 0.896 -2.719 0.00 0.00 C+0 HETATM 9 C UNK 0 10.530 1.248 -1.441 0.00 0.00 C+0 HETATM 10 C UNK 0 9.037 1.201 -1.533 0.00 0.00 C+0 HETATM 11 C UNK 0 8.392 0.886 -2.623 0.00 0.00 C+0 HETATM 12 C UNK 0 6.915 0.837 -2.724 0.00 0.00 C+0 HETATM 13 C UNK 0 6.230 1.192 -1.412 0.00 0.00 C+0 HETATM 14 C UNK 0 4.728 1.151 -1.563 0.00 0.00 C+0 HETATM 15 C UNK 0 4.100 1.514 -0.238 0.00 0.00 C+0 HETATM 16 C UNK 0 4.614 2.905 0.060 0.00 0.00 C+0 HETATM 17 C UNK 0 4.427 0.483 0.781 0.00 0.00 C+0 HETATM 18 O UNK 0 3.955 -0.791 0.372 0.00 0.00 O+0 HETATM 19 C UNK 0 4.456 -2.035 0.493 0.00 0.00 C+0 HETATM 20 O UNK 0 4.215 -2.858 1.481 0.00 0.00 O+0 HETATM 21 C UNK 0 5.369 -2.664 -0.490 0.00 0.00 C+0 HETATM 22 C UNK 0 6.622 -3.369 -0.032 0.00 0.00 C+0 HETATM 23 C UNK 0 5.154 -2.652 -1.795 0.00 0.00 C+0 HETATM 24 C UNK 0 3.815 -2.620 -2.364 0.00 0.00 C+0 HETATM 25 C UNK 0 2.858 -3.395 -1.887 0.00 0.00 C+0 HETATM 26 C UNK 0 3.120 -4.730 -1.353 0.00 0.00 C+0 HETATM 27 C UNK 0 4.008 -5.523 -2.321 0.00 0.00 C+0 HETATM 28 C UNK 0 1.819 -5.494 -1.280 0.00 0.00 C+0 HETATM 29 O UNK 0 2.088 -6.796 -0.859 0.00 0.00 O+0 HETATM 30 C UNK 0 0.802 -4.904 -0.365 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.610 -5.067 -0.943 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.506 -5.079 -2.327 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.343 -6.234 -0.374 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.961 -7.133 -1.437 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.437 -5.861 0.601 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.701 -6.937 1.475 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.695 -5.410 -0.086 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.911 -5.569 0.836 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.234 -4.266 1.488 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.874 -4.423 2.973 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.689 -3.894 1.456 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.956 -2.789 2.255 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.273 -3.730 0.094 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.027 -2.368 -0.527 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.259 -1.973 -1.098 0.00 0.00 O+0 HETATM 46 O UNK 0 -6.745 -1.476 0.467 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.200 -0.273 0.020 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.147 0.688 1.157 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.759 2.059 0.640 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.891 2.850 0.355 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.265 3.288 -0.878 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.575 2.982 -1.885 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.470 4.124 -1.093 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.104 4.383 0.251 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.344 5.239 0.134 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.030 6.585 -0.483 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.305 7.386 -0.569 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.864 7.572 0.824 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.960 8.719 -1.200 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.801 2.684 1.603 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.072 3.883 1.096 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.854 4.523 0.146 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.691 3.529 0.556 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.667 4.078 1.528 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.735 3.342 2.688 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.299 4.198 0.950 0.00 0.00 C+0 HETATM 67 C UNK 0 0.564 2.964 1.191 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.218 1.866 0.918 0.00 0.00 O+0 HETATM 69 C UNK 0 1.063 3.010 2.583 0.00 0.00 C+0 HETATM 70 C UNK 0 1.460 4.324 3.138 0.00 0.00 C+0 HETATM 71 C UNK 0 1.171 1.942 3.351 0.00 0.00 C+0 HETATM 72 C UNK 0 1.306 0.604 2.840 0.00 0.00 C+0 HETATM 73 C UNK 0 2.263 0.335 1.981 0.00 0.00 C+0 HETATM 74 C UNK 0 3.659 0.721 2.101 0.00 0.00 C+0 HETATM 75 C UNK 0 4.058 1.872 2.886 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.802 -0.615 -0.450 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.967 -1.467 -1.688 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.710 -2.011 -1.985 0.00 0.00 O+0 HETATM 79 C UNK 0 -5.988 -2.537 -1.580 0.00 0.00 C+0 HETATM 80 O UNK 0 -6.655 -2.601 -2.827 0.00 0.00 O+0 HETATM 81 H UNK 0 13.651 -1.610 2.204 0.00 0.00 H+0 HETATM 82 H UNK 0 12.936 0.041 2.164 0.00 0.00 H+0 HETATM 83 H UNK 0 11.848 -1.421 2.095 0.00 0.00 H+0 HETATM 84 H UNK 0 14.710 1.201 0.845 0.00 0.00 H+0 HETATM 85 H UNK 0 11.850 1.969 1.111 0.00 0.00 H+0 HETATM 86 H UNK 0 12.822 2.960 -0.083 0.00 0.00 H+0 HETATM 87 H UNK 0 13.273 2.856 1.691 0.00 0.00 H+0 HETATM 88 H UNK 0 13.877 -0.742 -2.092 0.00 0.00 H+0 HETATM 89 H UNK 0 13.132 0.764 -3.643 0.00 0.00 H+0 HETATM 90 H UNK 0 13.029 2.011 -2.407 0.00 0.00 H+0 HETATM 91 H UNK 0 10.863 1.645 -3.505 0.00 0.00 H+0 HETATM 92 H UNK 0 10.878 -0.131 -3.033 0.00 0.00 H+0 HETATM 93 H UNK 0 10.820 0.575 -0.637 0.00 0.00 H+0 HETATM 94 H UNK 0 10.787 2.293 -1.135 0.00 0.00 H+0 HETATM 95 H UNK 0 8.485 1.446 -0.637 0.00 0.00 H+0 HETATM 96 H UNK 0 8.988 0.649 -3.500 0.00 0.00 H+0 HETATM 97 H UNK 0 6.625 -0.236 -2.917 0.00 0.00 H+0 HETATM 98 H UNK 0 6.539 1.431 -3.561 0.00 0.00 H+0 HETATM 99 H UNK 0 6.626 2.185 -1.123 0.00 0.00 H+0 HETATM 100 H UNK 0 6.577 0.491 -0.627 0.00 0.00 H+0 HETATM 101 H UNK 0 4.384 1.835 -2.376 0.00 0.00 H+0 HETATM 102 H UNK 0 4.424 0.114 -1.774 0.00 0.00 H+0 HETATM 103 H UNK 0 2.998 1.520 -0.426 0.00 0.00 H+0 HETATM 104 H UNK 0 5.447 2.935 0.763 0.00 0.00 H+0 HETATM 105 H UNK 0 3.747 3.550 0.307 0.00 0.00 H+0 HETATM 106 H UNK 0 5.030 3.412 -0.870 0.00 0.00 H+0 HETATM 107 H UNK 0 5.474 0.532 1.050 0.00 0.00 H+0 HETATM 108 H UNK 0 7.494 -2.699 -0.135 0.00 0.00 H+0 HETATM 109 H UNK 0 6.552 -3.610 1.070 0.00 0.00 H+0 HETATM 110 H UNK 0 6.775 -4.333 -0.524 0.00 0.00 H+0 HETATM 111 H UNK 0 6.032 -2.659 -2.463 0.00 0.00 H+0 HETATM 112 H UNK 0 3.640 -1.927 -3.204 0.00 0.00 H+0 HETATM 113 H UNK 0 1.851 -3.007 -1.901 0.00 0.00 H+0 HETATM 114 H UNK 0 3.642 -4.766 -0.389 0.00 0.00 H+0 HETATM 115 H UNK 0 4.590 -6.291 -1.774 0.00 0.00 H+0 HETATM 116 H UNK 0 3.343 -6.003 -3.067 0.00 0.00 H+0 HETATM 117 H UNK 0 4.619 -4.795 -2.859 0.00 0.00 H+0 HETATM 118 H UNK 0 1.383 -5.503 -2.318 0.00 0.00 H+0 HETATM 119 H UNK 0 1.801 -6.908 0.064 0.00 0.00 H+0 HETATM 120 H UNK 0 0.979 -3.842 -0.106 0.00 0.00 H+0 HETATM 121 H UNK 0 0.823 -5.453 0.613 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.190 -4.133 -0.693 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.552 -5.959 -2.740 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.619 -6.871 0.189 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.777 -7.751 -0.975 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.420 -6.593 -2.262 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.210 -7.861 -1.800 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.022 -5.050 1.248 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.046 -7.662 1.368 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.571 -4.313 -0.269 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.889 -5.877 -1.050 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.605 -6.368 1.569 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.744 -6.015 0.262 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.561 -3.500 1.108 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.422 -5.330 3.322 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.810 -4.634 3.086 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.258 -3.570 3.538 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.231 -4.756 1.942 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.601 -2.978 2.987 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.360 -3.952 0.171 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.872 -4.546 -0.572 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.030 -1.486 -1.923 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.753 0.125 -0.852 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.090 0.734 1.742 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.351 0.357 1.849 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.245 1.904 -0.326 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.177 3.563 -1.740 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.180 5.069 -1.605 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.385 4.780 0.968 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.457 3.388 0.627 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.143 4.721 -0.417 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.711 5.432 1.162 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.287 7.127 0.119 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.631 6.506 -1.504 0.00 0.00 H+0 HETATM 155 H UNK 0 -12.030 6.863 -1.225 0.00 0.00 H+0 HETATM 156 H UNK 0 -12.353 8.570 0.882 0.00 0.00 H+0 HETATM 157 H UNK 0 -12.616 6.766 1.034 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.067 7.477 1.591 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.963 9.060 -0.856 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.935 8.659 -2.302 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.723 9.449 -0.858 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.276 2.937 2.576 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.041 1.887 1.843 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.982 4.617 1.942 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.350 5.305 0.498 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.586 4.046 -0.417 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.623 2.437 0.481 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.014 5.132 1.751 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.783 2.380 2.573 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.416 4.255 -0.172 0.00 0.00 H+0 HETATM 171 H UNK 0 0.229 5.124 1.225 0.00 0.00 H+0 HETATM 172 H UNK 0 1.429 3.071 0.514 0.00 0.00 H+0 HETATM 173 H UNK 0 0.076 1.490 0.055 0.00 0.00 H+0 HETATM 174 H UNK 0 2.213 4.800 2.497 0.00 0.00 H+0 HETATM 175 H UNK 0 0.607 5.023 3.226 0.00 0.00 H+0 HETATM 176 H UNK 0 1.877 4.226 4.170 0.00 0.00 H+0 HETATM 177 H UNK 0 1.128 2.132 4.419 0.00 0.00 H+0 HETATM 178 H UNK 0 0.616 -0.209 3.170 0.00 0.00 H+0 HETATM 179 H UNK 0 1.987 -0.257 1.084 0.00 0.00 H+0 HETATM 180 H UNK 0 4.099 -0.170 2.703 0.00 0.00 H+0 HETATM 181 H UNK 0 3.663 1.706 3.937 0.00 0.00 H+0 HETATM 182 H UNK 0 5.179 1.788 3.055 0.00 0.00 H+0 HETATM 183 H UNK 0 3.903 2.881 2.553 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.353 -1.241 0.362 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.185 0.239 -0.720 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.218 -0.752 -2.517 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.816 -2.946 -2.290 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.460 -3.528 -1.515 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.269 -3.363 -2.866 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 CONECT 3 2 4 6 CONECT 4 3 5 84 CONECT 5 4 85 86 87 CONECT 6 3 7 88 CONECT 7 6 8 89 90 CONECT 8 7 9 91 92 CONECT 9 8 10 93 94 CONECT 10 9 11 95 CONECT 11 10 12 96 CONECT 12 11 13 97 98 CONECT 13 12 14 99 100 CONECT 14 13 15 101 102 CONECT 15 14 16 17 103 CONECT 16 15 104 105 106 CONECT 17 15 18 74 107 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 108 109 110 CONECT 23 21 24 111 CONECT 24 23 25 112 CONECT 25 24 26 113 CONECT 26 25 27 28 114 CONECT 27 26 115 116 117 CONECT 28 26 29 30 118 CONECT 29 28 119 CONECT 30 28 31 120 121 CONECT 31 30 32 33 122 CONECT 32 31 123 CONECT 33 31 34 35 124 CONECT 34 33 125 126 127 CONECT 35 33 36 37 128 CONECT 36 35 129 CONECT 37 35 38 130 131 CONECT 38 37 39 132 133 CONECT 39 38 40 41 134 CONECT 40 39 135 136 137 CONECT 41 39 42 43 138 CONECT 42 41 139 CONECT 43 41 44 140 141 CONECT 44 43 45 46 79 CONECT 45 44 142 CONECT 46 44 47 CONECT 47 46 48 76 143 CONECT 48 47 49 144 145 CONECT 49 48 50 60 146 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 147 148 CONECT 54 53 55 149 150 CONECT 55 54 56 151 152 CONECT 56 55 57 153 154 CONECT 57 56 58 59 155 CONECT 58 57 156 157 158 CONECT 59 57 159 160 161 CONECT 60 49 61 162 163 CONECT 61 60 62 63 164 CONECT 62 61 165 CONECT 63 61 64 166 167 CONECT 64 63 65 66 168 CONECT 65 64 169 CONECT 66 64 67 170 171 CONECT 67 66 68 69 172 CONECT 68 67 173 CONECT 69 67 70 71 CONECT 70 69 174 175 176 CONECT 71 69 72 177 CONECT 72 71 73 178 CONECT 73 72 74 179 CONECT 74 73 75 17 180 CONECT 75 74 181 182 183 CONECT 76 47 77 184 185 CONECT 77 76 78 79 186 CONECT 78 77 187 CONECT 79 77 80 44 188 CONECT 80 79 189 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 5 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 16 CONECT 105 16 CONECT 106 16 CONECT 107 17 CONECT 108 22 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 26 CONECT 115 27 CONECT 116 27 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 34 CONECT 127 34 CONECT 128 35 CONECT 129 36 CONECT 130 37 CONECT 131 37 CONECT 132 38 CONECT 133 38 CONECT 134 39 CONECT 135 40 CONECT 136 40 CONECT 137 40 CONECT 138 41 CONECT 139 42 CONECT 140 43 CONECT 141 43 CONECT 142 45 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 49 CONECT 147 53 CONECT 148 53 CONECT 149 54 CONECT 150 54 CONECT 151 55 CONECT 152 55 CONECT 153 56 CONECT 154 56 CONECT 155 57 CONECT 156 58 CONECT 157 58 CONECT 158 58 CONECT 159 59 CONECT 160 59 CONECT 161 59 CONECT 162 60 CONECT 163 60 CONECT 164 61 CONECT 165 62 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 66 CONECT 172 67 CONECT 173 68 CONECT 174 70 CONECT 175 70 CONECT 176 70 CONECT 177 71 CONECT 178 72 CONECT 179 73 CONECT 180 74 CONECT 181 75 CONECT 182 75 CONECT 183 75 CONECT 184 76 CONECT 185 76 CONECT 186 77 CONECT 187 78 CONECT 188 79 CONECT 189 80 MASTER 0 0 0 0 0 0 0 0 189 0 380 0 END SMILES for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester)[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester)InChI=1S/C62H109N3O15/c1-39(2)22-17-18-28-57(74)78-49-33-47(66)32-48(67)34-52(69)40(3)24-20-26-44(7)58(43(6)23-16-14-12-13-15-19-31-65-61(63-10)64-11)79-60(76)45(8)27-21-25-41(4)53(70)37-54(71)46(9)51(68)30-29-42(5)56(73)38-62(77)59(75)55(72)36-50(35-49)80-62/h12-13,20-21,24-27,39,41-44,46-56,58-59,66-73,75,77H,14-19,22-23,28-38H2,1-11H3,(H2,63,64,65)/b13-12+,25-21-,26-20-,40-24-,45-27-/t41-,42-,43-,44-,46+,47+,48+,49-,50-,51+,52-,53-,54+,55+,56-,58-,59-,62+/m0/s1 3D Structure for NP0011590 (23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H109N3O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1136.5600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1135.78587 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5R,7R,9S,10Z,12Z,14S,15S,18Z,20Z,22S,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\C(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\C1C)OC(=O)CCCCC(C)C)=NC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H109N3O15/c1-39(2)22-17-18-28-57(74)78-49-33-47(66)32-48(67)34-52(69)40(3)24-20-26-44(7)58(43(6)23-16-14-12-13-15-19-31-65-61(63-10)64-11)79-60(76)45(8)27-21-25-41(4)53(70)37-54(71)46(9)51(68)30-29-42(5)56(73)38-62(77)59(75)55(72)36-50(35-49)80-62/h12-13,20-21,24-27,39,41-44,46-56,58-59,66-73,75,77H,14-19,22-23,28-38H2,1-11H3,(H2,63,64,65)/b13-12?,25-21-,26-20-,40-24-,45-27-/t41?,42-,43-,44?,46?,47+,48+,49-,50-,51?,52-,53?,54?,55+,56-,58-,59-,62+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BRLHILFTNILTRK-JQUSORQQSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
