Showing NP-Card for Antimycin A7b (NP0023542)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:36:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Antimycin A7b | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Antimycin A7b is found in Streptomyces sp. It was first documented in 1997 (PMID: 9360616). Based on a literature review very few articles have been published on N-[(2R,3S,6S,7R,8R)-7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023542 (Antimycin A7b)Mrv1652306242120423D 73 74 0 0 0 0 999 V2000 -4.4212 6.5810 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 5.1145 -0.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2680 4.3597 -0.5195 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4491 2.9412 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 2.5664 -1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.9600 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 0.5820 -1.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6914 0.2973 -2.0771 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6197 -1.0929 -2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.8894 -1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.8281 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 1.8010 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -0.4591 -0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6026 -0.1602 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -0.7551 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -1.5841 -1.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -0.5907 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -1.2947 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 -1.1711 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -0.3182 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 0.4091 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 1.2764 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9075 1.5696 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8475 1.0916 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.2488 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.9394 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.0327 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4824 -1.3444 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -0.1702 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -0.1275 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.0299 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -0.1742 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3208 -1.6113 0.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4428 -2.2283 1.4453 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9078 -3.6536 1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8869 -4.3852 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -4.3498 2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 6.7006 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 7.2002 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 6.9128 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 4.6486 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 5.0340 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 4.8058 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 4.4404 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 0.5642 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 0.9002 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -1.0029 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -1.7860 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -1.5045 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -1.1473 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.5091 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.9705 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 -1.7362 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8965 -0.2651 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 1.7529 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 2.2612 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 1.5851 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.0189 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -1.9173 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9625 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -0.4029 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.3244 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -2.2413 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 -1.6794 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -2.2797 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -1.6589 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -3.6187 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -5.4797 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -4.0806 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -4.2420 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -5.4026 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -4.3811 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -3.7838 3.3596 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 32 7 1 0 0 0 0 25 17 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 7 45 1 6 0 0 0 8 46 1 6 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 13 50 1 6 0 0 0 14 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 6 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 32 62 1 1 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 6 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END 3D MOL for NP0023542 (Antimycin A7b)RDKit 3D 73 74 0 0 0 0 0 0 0 0999 V2000 -4.4212 6.5810 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 5.1145 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 4.3597 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 2.9412 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 2.5664 -1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.9600 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 0.5820 -1.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6914 0.2973 -2.0771 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6197 -1.0929 -2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.8894 -1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.8281 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 1.8010 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -0.4591 -0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6026 -0.1602 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -0.7551 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -1.5841 -1.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -0.5907 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -1.2947 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 -1.1711 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -0.3182 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 0.4091 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 1.2764 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9075 1.5696 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8475 1.0916 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.2488 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.9394 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.0327 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4824 -1.3444 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -0.1702 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -0.1275 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.0299 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -0.1742 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3208 -1.6113 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -2.2283 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -3.6536 1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8869 -4.3852 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -4.3498 2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 6.7006 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 7.2002 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 6.9128 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 4.6486 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 5.0340 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 4.8058 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 4.4404 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 0.5642 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 0.9002 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -1.0029 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -1.7860 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -1.5045 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -1.1473 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.5091 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.9705 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 -1.7362 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8965 -0.2651 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 1.7529 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 2.2612 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 1.5851 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.0189 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -1.9173 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9625 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -0.4029 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.3244 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -2.2413 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 -1.6794 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -2.2797 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -1.6589 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -3.6187 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -5.4797 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -4.0806 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -4.2420 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -5.4026 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -4.3811 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -3.7838 3.3596 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 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 21 25 2 0 25 26 1 0 13 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 32 7 1 0 25 17 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 7 45 1 6 8 46 1 6 9 47 1 0 9 48 1 0 9 49 1 0 13 50 1 6 14 51 1 0 18 52 1 0 19 53 1 0 20 54 1 0 22 55 1 0 23 56 1 0 26 57 1 0 27 58 1 6 28 59 1 0 28 60 1 0 28 61 1 0 32 62 1 1 33 63 1 0 33 64 1 0 34 65 1 0 34 66 1 0 35 67 1 6 36 68 1 0 36 69 1 0 36 70 1 0 37 71 1 0 37 72 1 0 37 73 1 0 M END 3D SDF for NP0023542 (Antimycin A7b)Mrv1652306242120423D 73 74 0 0 0 0 999 V2000 -4.4212 6.5810 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 5.1145 -0.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2680 4.3597 -0.5195 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4491 2.9412 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 2.5664 -1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.9600 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 0.5820 -1.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6914 0.2973 -2.0771 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6197 -1.0929 -2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.8894 -1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.8281 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 1.8010 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -0.4591 -0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6026 -0.1602 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -0.7551 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -1.5841 -1.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -0.5907 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -1.2947 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 -1.1711 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -0.3182 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 0.4091 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 1.2764 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9075 1.5696 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8475 1.0916 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.2488 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.9394 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.0327 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4824 -1.3444 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -0.1702 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -0.1275 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.0299 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -0.1742 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3208 -1.6113 0.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4428 -2.2283 1.4453 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9078 -3.6536 1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8869 -4.3852 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -4.3498 2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 6.7006 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 7.2002 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 6.9128 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 4.6486 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 5.0340 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 4.8058 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 4.4404 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 0.5642 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 0.9002 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -1.0029 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -1.7860 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -1.5045 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -1.1473 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.5091 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.9705 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 -1.7362 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8965 -0.2651 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 1.7529 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 2.2612 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 1.5851 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.0189 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -1.9173 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9625 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -0.4029 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.3244 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -2.2413 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 -1.6794 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -2.2797 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -1.6589 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -3.6187 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -5.4797 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -4.0806 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -4.2420 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -5.4026 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -4.3811 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -3.7838 3.3596 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 32 7 1 0 0 0 0 25 17 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 7 45 1 6 0 0 0 8 46 1 6 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 13 50 1 6 0 0 0 14 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 6 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 32 62 1 1 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 6 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > <DATABASE_ID> NP0023542 > <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])([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/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 > <INCHI_KEY> KZVGUKWFPHOOQA-PDPGNHKXSA-N > <FORMULA> C26H36N2O9 > <MOLECULAR_WEIGHT> 520.579 > <EXACT_MASS> 520.242080747 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 55.15957670142886 > <JCHEM_BIOAVAILABILITY> 1 > <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 butanoate > <ALOGPS_LOGP> 2.93 > <JCHEM_LOGP> 4.060963722333334 > <ALOGPS_LOGS> -3.82 > <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> -1.8657019198291191 > <JCHEM_POLAR_SURFACE_AREA> 157.32999999999996 > <JCHEM_REFRACTIVITY> 132.67520000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.82e-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 butanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023542 (Antimycin A7b)RDKit 3D 73 74 0 0 0 0 0 0 0 0999 V2000 -4.4212 6.5810 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 5.1145 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 4.3597 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 2.9412 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 2.5664 -1.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.9600 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 0.5820 -1.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6914 0.2973 -2.0771 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6197 -1.0929 -2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.8894 -1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.8281 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 1.8010 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -0.4591 -0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6026 -0.1602 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -0.7551 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -1.5841 -1.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -0.5907 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -1.2947 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 -1.1711 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -0.3182 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 0.4091 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 1.2764 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9075 1.5696 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8475 1.0916 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.2488 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.9394 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.0327 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4824 -1.3444 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -0.1702 1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -0.1275 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.0299 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -0.1742 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3208 -1.6113 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -2.2283 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -3.6536 1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8869 -4.3852 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -4.3498 2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 6.7006 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 7.2002 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 6.9128 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 4.6486 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 5.0340 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 4.8058 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 4.4404 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 0.5642 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 0.9002 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -1.0029 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -1.7860 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 -1.5045 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -1.1473 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.5091 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -1.9705 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 -1.7362 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8965 -0.2651 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 1.7529 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 2.2612 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 1.5851 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.0189 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -1.9173 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9625 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -0.4029 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.3244 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -2.2413 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 -1.6794 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -2.2797 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -1.6589 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -3.6187 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -5.4797 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -4.0806 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -4.2420 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -5.4026 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -4.3811 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 -3.7838 3.3596 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 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 21 25 2 0 25 26 1 0 13 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 32 7 1 0 25 17 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 7 45 1 6 8 46 1 6 9 47 1 0 9 48 1 0 9 49 1 0 13 50 1 6 14 51 1 0 18 52 1 0 19 53 1 0 20 54 1 0 22 55 1 0 23 56 1 0 26 57 1 0 27 58 1 6 28 59 1 0 28 60 1 0 28 61 1 0 32 62 1 1 33 63 1 0 33 64 1 0 34 65 1 0 34 66 1 0 35 67 1 6 36 68 1 0 36 69 1 0 36 70 1 0 37 71 1 0 37 72 1 0 37 73 1 0 M END PDB for NP0023542 (Antimycin A7b)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -4.421 6.581 -0.620 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.498 5.114 -0.971 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.268 4.360 -0.520 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.449 2.941 -0.914 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.490 2.566 -1.507 0.00 0.00 O+0 HETATM 6 O UNK 0 -2.507 1.960 -0.661 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.680 0.582 -1.042 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.691 0.297 -2.077 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.620 -1.093 -2.635 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.416 0.889 -1.925 0.00 0.00 O+0 HETATM 11 C UNK 0 0.486 0.828 -0.949 0.00 0.00 C+0 HETATM 12 O UNK 0 0.847 1.801 -0.198 0.00 0.00 O+0 HETATM 13 C UNK 0 1.200 -0.459 -0.626 0.00 0.00 C+0 HETATM 14 N UNK 0 2.603 -0.160 -0.295 0.00 0.00 N+0 HETATM 15 C UNK 0 3.678 -0.755 -0.979 0.00 0.00 C+0 HETATM 16 O UNK 0 3.294 -1.584 -1.908 0.00 0.00 O+0 HETATM 17 C UNK 0 5.071 -0.591 -0.813 0.00 0.00 C+0 HETATM 18 C UNK 0 5.943 -1.295 -1.638 0.00 0.00 C+0 HETATM 19 C UNK 0 7.302 -1.171 -1.538 0.00 0.00 C+0 HETATM 20 C UNK 0 7.830 -0.318 -0.587 0.00 0.00 C+0 HETATM 21 C UNK 0 7.025 0.409 0.262 0.00 0.00 C+0 HETATM 22 N UNK 0 7.574 1.276 1.244 0.00 0.00 N+0 HETATM 23 C UNK 0 8.908 1.570 1.480 0.00 0.00 C+0 HETATM 24 O UNK 0 9.848 1.092 0.831 0.00 0.00 O+0 HETATM 25 C UNK 0 5.646 0.249 0.122 0.00 0.00 C+0 HETATM 26 O UNK 0 4.793 0.939 0.934 0.00 0.00 O+0 HETATM 27 C UNK 0 0.449 -1.033 0.557 0.00 0.00 C+0 HETATM 28 C UNK 0 1.482 -1.344 1.651 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.476 -0.170 1.098 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.814 -0.128 1.219 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.259 -0.030 2.433 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.854 -0.174 0.189 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.321 -1.611 0.046 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.443 -2.228 1.445 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.908 -3.654 1.211 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.887 -4.385 0.367 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.171 -4.350 2.524 0.00 0.00 C+0 HETATM 38 H UNK 0 -4.929 6.701 0.371 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.027 7.200 -1.336 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.382 6.913 -0.632 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.414 4.649 -0.563 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.588 5.034 -2.093 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.358 4.806 -0.949 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.247 4.440 0.590 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.703 0.564 -1.545 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.047 0.900 -2.995 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.140 -1.003 -3.659 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.954 -1.786 -2.096 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.626 -1.504 -2.853 0.00 0.00 H+0 HETATM 50 H UNK 0 1.245 -1.147 -1.472 0.00 0.00 H+0 HETATM 51 H UNK 0 2.735 0.509 0.464 0.00 0.00 H+0 HETATM 52 H UNK 0 5.529 -1.970 -2.391 0.00 0.00 H+0 HETATM 53 H UNK 0 7.931 -1.736 -2.198 0.00 0.00 H+0 HETATM 54 H UNK 0 8.896 -0.265 -0.557 0.00 0.00 H+0 HETATM 55 H UNK 0 6.862 1.753 1.873 0.00 0.00 H+0 HETATM 56 H UNK 0 9.175 2.261 2.281 0.00 0.00 H+0 HETATM 57 H UNK 0 5.034 1.585 1.619 0.00 0.00 H+0 HETATM 58 H UNK 0 0.061 -2.019 0.234 0.00 0.00 H+0 HETATM 59 H UNK 0 2.322 -1.917 1.257 0.00 0.00 H+0 HETATM 60 H UNK 0 0.912 -1.962 2.405 0.00 0.00 H+0 HETATM 61 H UNK 0 1.757 -0.403 2.170 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.781 0.324 0.651 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.699 -2.241 -0.578 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.363 -1.679 -0.373 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.413 -2.280 1.846 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.131 -1.659 2.073 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.858 -3.619 0.643 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.972 -5.480 0.587 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.856 -4.081 0.588 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.039 -4.242 -0.723 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.791 -5.403 2.483 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.255 -4.381 2.744 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.686 -3.784 3.360 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 41 42 CONECT 3 2 4 43 44 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 32 45 CONECT 8 7 9 10 46 CONECT 9 8 47 48 49 CONECT 10 8 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 27 50 CONECT 14 13 15 51 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 25 CONECT 18 17 19 52 CONECT 19 18 20 53 CONECT 20 19 21 54 CONECT 21 20 22 25 CONECT 22 21 23 55 CONECT 23 22 24 56 CONECT 24 23 CONECT 25 21 26 17 CONECT 26 25 57 CONECT 27 13 28 29 58 CONECT 28 27 59 60 61 CONECT 29 27 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 7 62 CONECT 33 32 34 63 64 CONECT 34 33 35 65 66 CONECT 35 34 36 37 67 CONECT 36 35 68 69 70 CONECT 37 35 71 72 73 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 2 CONECT 43 3 CONECT 44 3 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 13 CONECT 51 14 CONECT 52 18 CONECT 53 19 CONECT 54 20 CONECT 55 22 CONECT 56 23 CONECT 57 26 CONECT 58 27 CONECT 59 28 CONECT 60 28 CONECT 61 28 CONECT 62 32 CONECT 63 33 CONECT 64 33 CONECT 65 34 CONECT 66 34 CONECT 67 35 CONECT 68 36 CONECT 69 36 CONECT 70 36 CONECT 71 37 CONECT 72 37 CONECT 73 37 MASTER 0 0 0 0 0 0 0 0 73 0 148 0 END SMILES for NP0023542 (Antimycin A7b)[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])([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 NP0023542 (Antimycin A7b)InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 3D Structure for NP0023542 (Antimycin A7b) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H36N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 520.5790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 520.24208 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 butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@@H]1CCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KZVGUKWFPHOOQA-PDPGNHKXSA-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 | NPA002874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8227954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10052393 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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