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Showing NP-Card for Antimycin A12 (NP0006033)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:06:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:53:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006033 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antimycin A12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Antimycin A12 is found in Streptomyces sp. It was first documented in 2005 (PMID: 16161485). Based on a literature review very few articles have been published on Antimycin A12. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006033 (Antimycin A12)Mrv1652307012119023D 79 80 0 0 0 0 999 V2000 -7.4769 -2.6819 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 -1.3057 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5687 -1.3483 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -0.8034 0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3164 -0.7826 -0.5702 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9490 -0.3017 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 0.0180 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 -0.2008 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 0.2641 -0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6458 -0.8880 -1.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4454 -2.1810 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -1.1058 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -1.4393 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -2.5993 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.3938 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6913 -1.0708 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -0.7584 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 0.1044 1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3824 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -2.3433 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -2.9402 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5479 -2.6004 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4572 -1.6584 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 -1.2600 2.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8128 -1.7731 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2600 -2.6426 1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -1.0288 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 -0.1054 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 0.5079 -0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7041 -0.2250 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 1.1318 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 1.7483 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 2.6361 -2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 1.4449 -1.6128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0118 2.6587 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4365 2.9595 0.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0566 4.2137 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8563 5.4413 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 3.9984 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8758 -3.3255 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4966 -3.1419 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -2.6835 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9951 -0.6320 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3363 -0.5542 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -2.3483 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6083 -1.2478 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -1.5723 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 0.1681 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -1.8257 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -0.1974 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.4896 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.7235 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -2.3943 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -2.1600 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -3.0324 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 0.2770 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -1.7760 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -2.5974 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -3.6936 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 -3.1223 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3350 -0.5213 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5706 -1.3774 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 0.4866 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 1.2714 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.2912 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 0.2038 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -1.2785 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 1.2897 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 2.4704 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 3.5007 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 3.1850 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 2.1528 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 4.3898 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 5.6285 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 5.4788 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 6.3171 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 4.3393 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 4.6152 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 2.9263 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 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 37 39 1 0 0 0 0 34 9 1 0 0 0 0 27 19 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 9 51 1 1 0 0 0 10 52 1 6 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 15 56 1 1 0 0 0 16 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 1 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 34 68 1 6 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 1 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 M END 3D MOL for NP0006033 (Antimycin A12)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 -7.4769 -2.6819 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 -1.3057 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5687 -1.3483 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -0.8034 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 -0.7826 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -0.3017 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 0.0180 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 -0.2008 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 0.2641 -0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6458 -0.8880 -1.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4454 -2.1810 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -1.1058 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -1.4393 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -2.5993 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.3938 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6913 -1.0708 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -0.7584 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 0.1044 1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3824 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -2.3433 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -2.9402 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5479 -2.6004 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4572 -1.6584 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 -1.2600 2.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8128 -1.7731 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2600 -2.6426 1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -1.0288 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 -0.1054 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 0.5079 -0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7041 -0.2250 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 1.1318 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 1.7483 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 2.6361 -2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 1.4449 -1.6128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0118 2.6587 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 2.9595 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 4.2137 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8563 5.4413 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 3.9984 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8758 -3.3255 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4966 -3.1419 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -2.6835 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9951 -0.6320 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3363 -0.5542 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -2.3483 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6083 -1.2478 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -1.5723 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 0.1681 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -1.8257 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -0.1974 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.4896 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.7235 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -2.3943 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -2.1600 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -3.0324 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 0.2770 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -1.7760 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -2.5974 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -3.6936 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 -3.1223 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3350 -0.5213 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5706 -1.3774 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 0.4866 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 1.2714 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.2912 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 0.2038 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -1.2785 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 1.2897 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 2.4704 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 3.5007 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 3.1850 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 2.1528 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 4.3898 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 5.6285 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 5.4788 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 6.3171 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 4.3393 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 4.6152 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 2.9263 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 23 27 2 0 27 28 1 0 15 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 34 9 1 0 27 19 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 9 51 1 1 10 52 1 6 11 53 1 0 11 54 1 0 11 55 1 0 15 56 1 1 16 57 1 0 20 58 1 0 21 59 1 0 22 60 1 0 24 61 1 0 25 62 1 0 28 63 1 0 29 64 1 1 30 65 1 0 30 66 1 0 30 67 1 0 34 68 1 6 35 69 1 0 35 70 1 0 36 71 1 0 36 72 1 0 37 73 1 1 38 74 1 0 38 75 1 0 38 76 1 0 39 77 1 0 39 78 1 0 39 79 1 0 M END 3D SDF for NP0006033 (Antimycin A12)Mrv1652307012119023D 79 80 0 0 0 0 999 V2000 -7.4769 -2.6819 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 -1.3057 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5687 -1.3483 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -0.8034 0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3164 -0.7826 -0.5702 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9490 -0.3017 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 0.0180 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 -0.2008 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 0.2641 -0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6458 -0.8880 -1.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4454 -2.1810 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -1.1058 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -1.4393 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -2.5993 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.3938 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6913 -1.0708 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -0.7584 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 0.1044 1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3824 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -2.3433 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -2.9402 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5479 -2.6004 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4572 -1.6584 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 -1.2600 2.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8128 -1.7731 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2600 -2.6426 1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -1.0288 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 -0.1054 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 0.5079 -0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7041 -0.2250 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 1.1318 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 1.7483 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 2.6361 -2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 1.4449 -1.6128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0118 2.6587 -1.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4365 2.9595 0.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0566 4.2137 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8563 5.4413 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 3.9984 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8758 -3.3255 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4966 -3.1419 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -2.6835 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9951 -0.6320 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3363 -0.5542 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -2.3483 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6083 -1.2478 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -1.5723 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 0.1681 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -1.8257 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -0.1974 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.4896 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.7235 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -2.3943 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -2.1600 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -3.0324 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 0.2770 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -1.7760 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -2.5974 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -3.6936 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 -3.1223 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3350 -0.5213 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5706 -1.3774 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 0.4866 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 1.2714 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.2912 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 0.2038 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -1.2785 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 1.2897 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 2.4704 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 3.5007 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 3.1850 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 2.1528 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 4.3898 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 5.6285 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 5.4788 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 6.3171 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 4.3393 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 4.6152 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 2.9263 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 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 37 39 1 0 0 0 0 34 9 1 0 0 0 0 27 19 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 9 51 1 1 0 0 0 10 52 1 6 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 15 56 1 1 0 0 0 16 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 1 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 34 68 1 6 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 1 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 M END > <DATABASE_ID> NP0006033 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 > <INCHI_KEY> WYUGOGXYPNANHL-SBOOETFBSA-N > <FORMULA> C28H40N2O9 > <MOLECULAR_WEIGHT> 548.633 > <EXACT_MASS> 548.273380876 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 59.55772307383644 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl 4-methylpentanoate > <ALOGPS_LOGP> 3.23 > <JCHEM_LOGP> 4.792551483666669 > <ALOGPS_LOGS> -4.36 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.422264782292086 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.510311860761116 > <JCHEM_PKA_STRONGEST_BASIC> -1.8657019212305643 > <JCHEM_POLAR_SURFACE_AREA> 157.32999999999996 > <JCHEM_REFRACTIVITY> 141.82480000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.40e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl 4-methylpentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006033 (Antimycin A12)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 -7.4769 -2.6819 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 -1.3057 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5687 -1.3483 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -0.8034 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 -0.7826 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -0.3017 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 0.0180 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 -0.2008 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 0.2641 -0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6458 -0.8880 -1.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4454 -2.1810 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -1.1058 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -1.4393 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -2.5993 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.3938 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6913 -1.0708 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -0.7584 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 0.1044 1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3824 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -2.3433 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -2.9402 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5479 -2.6004 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4572 -1.6584 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 -1.2600 2.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8128 -1.7731 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2600 -2.6426 1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2049 -1.0288 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0994 -0.1054 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 0.5079 -0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7041 -0.2250 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 1.1318 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 1.7483 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 2.6361 -2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 1.4449 -1.6128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0118 2.6587 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 2.9595 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 4.2137 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8563 5.4413 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 3.9984 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8758 -3.3255 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4966 -3.1419 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -2.6835 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9951 -0.6320 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3363 -0.5542 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -2.3483 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6083 -1.2478 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -1.5723 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 0.1681 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -1.8257 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -0.1974 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 0.4896 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.7235 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 -2.3943 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -2.1600 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -3.0324 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 0.2770 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -1.7760 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -2.5974 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -3.6936 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 -3.1223 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3350 -0.5213 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5706 -1.3774 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 0.4866 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 1.2714 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.2912 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 0.2038 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -1.2785 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 1.2897 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 2.4704 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 3.5007 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 3.1850 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 2.1528 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 4.3898 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 5.6285 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 5.4788 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 6.3171 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 4.3393 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 4.6152 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 2.9263 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 23 27 2 0 27 28 1 0 15 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 34 9 1 0 27 19 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 9 51 1 1 10 52 1 6 11 53 1 0 11 54 1 0 11 55 1 0 15 56 1 1 16 57 1 0 20 58 1 0 21 59 1 0 22 60 1 0 24 61 1 0 25 62 1 0 28 63 1 0 29 64 1 1 30 65 1 0 30 66 1 0 30 67 1 0 34 68 1 6 35 69 1 0 35 70 1 0 36 71 1 0 36 72 1 0 37 73 1 1 38 74 1 0 38 75 1 0 38 76 1 0 39 77 1 0 39 78 1 0 39 79 1 0 M END PDB for NP0006033 (Antimycin A12)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 -7.477 -2.682 -0.404 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.579 -1.306 0.182 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.569 -1.348 1.330 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.211 -0.803 0.645 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.316 -0.783 -0.570 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.949 -0.302 -0.208 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.722 0.018 0.965 0.00 0.00 O+0 HETATM 8 O UNK 0 -2.935 -0.201 -1.122 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.609 0.264 -0.776 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.646 -0.888 -1.018 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.445 -2.181 -1.266 0.00 0.00 C+0 HETATM 12 O UNK 0 0.067 -1.106 0.156 0.00 0.00 O+0 HETATM 13 C UNK 0 1.364 -1.439 0.375 0.00 0.00 C+0 HETATM 14 O UNK 0 1.791 -2.599 0.675 0.00 0.00 O+0 HETATM 15 C UNK 0 2.395 -0.394 0.267 0.00 0.00 C+0 HETATM 16 N UNK 0 3.691 -1.071 0.015 0.00 0.00 N+0 HETATM 17 C UNK 0 4.825 -0.758 0.791 0.00 0.00 C+0 HETATM 18 O UNK 0 4.671 0.104 1.678 0.00 0.00 O+0 HETATM 19 C UNK 0 6.118 -1.382 0.599 0.00 0.00 C+0 HETATM 20 C UNK 0 6.237 -2.343 -0.401 0.00 0.00 C+0 HETATM 21 C UNK 0 7.471 -2.940 -0.579 0.00 0.00 C+0 HETATM 22 C UNK 0 8.548 -2.600 0.201 0.00 0.00 C+0 HETATM 23 C UNK 0 8.457 -1.658 1.190 0.00 0.00 C+0 HETATM 24 N UNK 0 9.514 -1.260 2.025 0.00 0.00 N+0 HETATM 25 C UNK 0 10.813 -1.773 1.965 0.00 0.00 C+0 HETATM 26 O UNK 0 11.260 -2.643 1.194 0.00 0.00 O+0 HETATM 27 C UNK 0 7.205 -1.029 1.397 0.00 0.00 C+0 HETATM 28 O UNK 0 7.099 -0.105 2.362 0.00 0.00 O+0 HETATM 29 C UNK 0 2.221 0.508 -0.961 0.00 0.00 C+0 HETATM 30 C UNK 0 2.704 -0.225 -2.199 0.00 0.00 C+0 HETATM 31 O UNK 0 1.026 1.132 -1.023 0.00 0.00 O+0 HETATM 32 C UNK 0 0.138 1.748 -1.774 0.00 0.00 C+0 HETATM 33 O UNK 0 0.302 2.636 -2.695 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.357 1.445 -1.613 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.012 2.659 -1.024 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.437 2.959 0.326 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.057 4.214 0.935 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.856 5.441 0.119 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.516 3.998 1.253 0.00 0.00 C+0 HETATM 40 H UNK 0 -6.876 -3.325 0.275 0.00 0.00 H+0 HETATM 41 H UNK 0 -8.497 -3.142 -0.416 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.045 -2.684 -1.435 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.995 -0.632 -0.595 0.00 0.00 H+0 HETATM 44 H UNK 0 -8.336 -0.554 2.044 0.00 0.00 H+0 HETATM 45 H UNK 0 -8.512 -2.348 1.845 0.00 0.00 H+0 HETATM 46 H UNK 0 -9.608 -1.248 0.951 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.845 -1.572 1.377 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.278 0.168 1.135 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.171 -1.826 -0.948 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.755 -0.197 -1.390 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.666 0.490 0.284 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.086 -0.724 -1.929 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.143 -2.394 -0.435 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.941 -2.160 -2.256 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.733 -3.032 -1.289 0.00 0.00 H+0 HETATM 56 H UNK 0 2.478 0.277 1.130 0.00 0.00 H+0 HETATM 57 H UNK 0 3.748 -1.776 -0.740 0.00 0.00 H+0 HETATM 58 H UNK 0 5.396 -2.597 -0.998 0.00 0.00 H+0 HETATM 59 H UNK 0 7.542 -3.694 -1.368 0.00 0.00 H+0 HETATM 60 H UNK 0 9.484 -3.122 -0.010 0.00 0.00 H+0 HETATM 61 H UNK 0 9.335 -0.521 2.757 0.00 0.00 H+0 HETATM 62 H UNK 0 11.571 -1.377 2.683 0.00 0.00 H+0 HETATM 63 H UNK 0 6.469 0.487 2.779 0.00 0.00 H+0 HETATM 64 H UNK 0 3.051 1.271 -0.784 0.00 0.00 H+0 HETATM 65 H UNK 0 3.799 -0.291 -2.263 0.00 0.00 H+0 HETATM 66 H UNK 0 2.293 0.204 -3.122 0.00 0.00 H+0 HETATM 67 H UNK 0 2.313 -1.278 -2.100 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.690 1.290 -2.687 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.107 2.470 -0.927 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.837 3.501 -1.748 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.336 3.185 0.249 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.610 2.153 1.026 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.544 4.390 1.929 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.689 5.628 -0.595 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.870 5.479 -0.362 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.902 6.317 0.826 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.762 4.339 2.301 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.119 4.615 0.575 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.747 2.926 1.216 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 4 43 CONECT 3 2 44 45 46 CONECT 4 2 5 47 48 CONECT 5 4 6 49 50 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 34 51 CONECT 10 9 11 12 52 CONECT 11 10 53 54 55 CONECT 12 10 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 29 56 CONECT 16 15 17 57 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 27 CONECT 20 19 21 58 CONECT 21 20 22 59 CONECT 22 21 23 60 CONECT 23 22 24 27 CONECT 24 23 25 61 CONECT 25 24 26 62 CONECT 26 25 CONECT 27 23 28 19 CONECT 28 27 63 CONECT 29 15 30 31 64 CONECT 30 29 65 66 67 CONECT 31 29 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 9 68 CONECT 35 34 36 69 70 CONECT 36 35 37 71 72 CONECT 37 36 38 39 73 CONECT 38 37 74 75 76 CONECT 39 37 77 78 79 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 3 CONECT 47 4 CONECT 48 4 CONECT 49 5 CONECT 50 5 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 11 CONECT 56 15 CONECT 57 16 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 24 CONECT 62 25 CONECT 63 28 CONECT 64 29 CONECT 65 30 CONECT 66 30 CONECT 67 30 CONECT 68 34 CONECT 69 35 CONECT 70 35 CONECT 71 36 CONECT 72 36 CONECT 73 37 CONECT 74 38 CONECT 75 38 CONECT 76 38 CONECT 77 39 CONECT 78 39 CONECT 79 39 MASTER 0 0 0 0 0 0 0 0 79 0 160 0 END SMILES for NP0006033 (Antimycin A12)[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006033 (Antimycin A12)InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 3D Structure for NP0006033 (Antimycin A12) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H40N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 548.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 548.27338 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl 4-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl 4-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WYUGOGXYPNANHL-SBOOETFBSA-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 | NPA004374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9641797 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11466961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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