Showing NP-Card for Maremycin F (NP0025452)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:34:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Maremycin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Maremycin F is found in Streptomyces sp. and Streptomyces sp.(GT051237). It was first documented in 2001 (Tang, Y.-Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025452 (Maremycin F)Mrv1652306192119343D 51 55 0 0 0 0 999 V2000 -0.4888 -0.5427 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 0.6372 0.8455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6178 1.8621 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 2.0990 1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 3.1952 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 3.4455 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 4.0939 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 5.3068 -0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3878 6.7141 0.7812 S 0 0 1 0 0 4 0 0 0 0 0 0 -0.9049 7.0763 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 7.8426 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 3.8498 -0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.7485 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 2.5511 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.3995 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3977 -2.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6708 2.7840 -2.8322 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5362 3.4742 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 4.6470 -2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 0.2017 -0.4171 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -0.5640 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -0.1201 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.8362 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -2.8464 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -2.0084 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -3.1226 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -3.0528 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.8838 -2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -0.7656 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -0.8432 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -1.4162 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.8382 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -0.2825 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.9777 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 1.4880 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 5.5745 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 5.1049 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 8.0213 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 6.2891 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 7.1726 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 0.6216 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 1.2331 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 3.3193 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 2.7300 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -3.1116 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.4778 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -3.7295 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -4.0288 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -3.9117 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -1.8503 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 0.1350 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 2 0 0 0 0 2 3 1 0 0 0 0 30 29 2 0 0 0 0 29 28 1 0 0 0 0 30 25 1 0 0 0 0 13 14 1 0 0 0 0 13 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 15 14 2 0 0 0 0 15 20 1 0 0 0 0 28 27 2 0 0 0 0 25 23 1 0 0 0 0 23 21 1 0 0 0 0 14 18 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 20 21 1 1 0 0 0 18 19 2 0 0 0 0 20 30 1 0 0 0 0 5 6 2 0 0 0 0 20 2 1 0 0 0 0 7 8 1 0 0 0 0 21 22 2 0 0 0 0 9 8 1 6 0 0 0 27 26 1 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 13 3 2 0 0 0 0 9 11 2 0 0 0 0 2 34 1 1 0 0 0 28 50 1 0 0 0 0 27 49 1 0 0 0 0 26 48 1 0 0 0 0 29 51 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 4 35 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 M END 3D MOL for NP0025452 (Maremycin F)RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -0.4888 -0.5427 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 0.6372 0.8455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6178 1.8621 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 2.0990 1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 3.1952 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 3.4455 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 4.0939 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 5.3068 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 6.7141 0.7812 S 0 0 0 0 0 4 0 0 0 0 0 0 -0.9049 7.0763 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 7.8426 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 3.8498 -0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.7485 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 2.5511 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.3995 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3977 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 2.7840 -2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 3.4742 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 4.6470 -2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 0.2017 -0.4171 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -0.5640 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -0.1201 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.8362 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -2.8464 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -2.0084 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -3.1226 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -3.0528 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.8838 -2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -0.7656 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -0.8432 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -1.4162 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.8382 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -0.2825 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.9777 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 1.4880 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 5.5745 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 5.1049 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 8.0213 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 6.2891 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 7.1726 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 0.6216 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 1.2331 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 3.3193 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 2.7300 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -3.1116 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.4778 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -3.7295 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -4.0288 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -3.9117 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -1.8503 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 0.1350 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 2 0 2 3 1 0 30 29 2 0 29 28 1 0 30 25 1 0 13 14 1 0 13 12 1 0 3 4 1 0 4 5 1 0 5 7 1 0 7 12 2 0 15 14 2 0 15 20 1 0 28 27 2 0 25 23 1 0 23 21 1 0 14 18 1 0 18 17 1 0 17 16 1 0 16 15 1 0 20 21 1 1 18 19 2 0 20 30 1 0 5 6 2 0 20 2 1 0 7 8 1 0 21 22 2 0 9 8 1 6 27 26 1 0 9 10 1 0 23 24 1 0 2 1 1 0 13 3 2 0 9 11 2 0 2 34 1 1 28 50 1 0 27 49 1 0 26 48 1 0 29 51 1 0 24 45 1 0 24 46 1 0 24 47 1 0 4 35 1 0 17 43 1 0 17 44 1 0 16 41 1 0 16 42 1 0 8 36 1 0 8 37 1 0 10 38 1 0 10 39 1 0 10 40 1 0 1 31 1 0 1 32 1 0 1 33 1 0 M END 3D SDF for NP0025452 (Maremycin F)Mrv1652306192119343D 51 55 0 0 0 0 999 V2000 -0.4888 -0.5427 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 0.6372 0.8455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6178 1.8621 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 2.0990 1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 3.1952 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 3.4455 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 4.0939 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 5.3068 -0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3878 6.7141 0.7812 S 0 0 1 0 0 4 0 0 0 0 0 0 -0.9049 7.0763 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 7.8426 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 3.8498 -0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.7485 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 2.5511 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.3995 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3977 -2.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6708 2.7840 -2.8322 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5362 3.4742 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 4.6470 -2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 0.2017 -0.4171 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -0.5640 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -0.1201 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.8362 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -2.8464 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -2.0084 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -3.1226 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -3.0528 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.8838 -2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -0.7656 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -0.8432 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -1.4162 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.8382 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -0.2825 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.9777 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 1.4880 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 5.5745 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 5.1049 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 8.0213 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 6.2891 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 7.1726 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 0.6216 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 1.2331 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 3.3193 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 2.7300 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -3.1116 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.4778 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -3.7295 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -4.0288 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -3.9117 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -1.8503 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 0.1350 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 2 0 0 0 0 2 3 1 0 0 0 0 30 29 2 0 0 0 0 29 28 1 0 0 0 0 30 25 1 0 0 0 0 13 14 1 0 0 0 0 13 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 15 14 2 0 0 0 0 15 20 1 0 0 0 0 28 27 2 0 0 0 0 25 23 1 0 0 0 0 23 21 1 0 0 0 0 14 18 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 20 21 1 1 0 0 0 18 19 2 0 0 0 0 20 30 1 0 0 0 0 5 6 2 0 0 0 0 20 2 1 0 0 0 0 7 8 1 0 0 0 0 21 22 2 0 0 0 0 9 8 1 6 0 0 0 27 26 1 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 13 3 2 0 0 0 0 9 11 2 0 0 0 0 2 34 1 1 0 0 0 28 50 1 0 0 0 0 27 49 1 0 0 0 0 26 48 1 0 0 0 0 29 51 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 4 35 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 M END > <DATABASE_ID> NP0025452 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)C(=NC2=C1[C@@]([H])(C([H])([H])[H])[C@]1(C(=O)N(C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])[H])C1=C2C(=O)C([H])([H])C1([H])[H])C([H])([H])[S@](=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H21N3O4S/c1-11-18-19(23-14(10-30(3)29)20(27)24-18)17-13(8-9-16(17)26)22(11)12-6-4-5-7-15(12)25(2)21(22)28/h4-7,11H,8-10H2,1-3H3,(H,24,27)/t11-,22-,30-/m1/s1 > <INCHI_KEY> CHBPKOUSULUSHV-UVUKTURTSA-N > <FORMULA> C22H21N3O4S > <MOLECULAR_WEIGHT> 423.49 > <EXACT_MASS> 423.125277342 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 43.6647202842457 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5S,6S)-2-{[(R)-methanesulfinyl]methyl}-1',5-dimethyl-1',2',3,4,5,7,8,9-octahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione > <ALOGPS_LOGP> 1.61 > <JCHEM_LOGP> -0.39406095099999866 > <ALOGPS_LOGS> -3.02 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.675899568366052 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.039326900538848 > <JCHEM_PKA_STRONGEST_BASIC> -2.65212008347254 > <JCHEM_POLAR_SURFACE_AREA> 95.90999999999998 > <JCHEM_REFRACTIVITY> 115.69919999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.06e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S,6S)-2-[(R)-methanesulfinylmethyl]-1',5-dimethyl-4,5,7,8-tetrahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025452 (Maremycin F)RDKit 3D 51 55 0 0 0 0 0 0 0 0999 V2000 -0.4888 -0.5427 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 0.6372 0.8455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6178 1.8621 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 2.0990 1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 3.1952 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 3.4455 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 4.0939 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 5.3068 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 6.7141 0.7812 S 0 0 0 0 0 4 0 0 0 0 0 0 -0.9049 7.0763 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 7.8426 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 3.8498 -0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.7485 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 2.5511 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.3995 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3977 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 2.7840 -2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 3.4742 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 4.6470 -2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 0.2017 -0.4171 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3746 -0.5640 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -0.1201 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.8362 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -2.8464 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -2.0084 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -3.1226 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -3.0528 -2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.8838 -2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -0.7656 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -0.8432 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -1.4162 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.8382 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -0.2825 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.9777 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 1.4880 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 5.5745 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 5.1049 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 8.0213 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 6.2891 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 7.1726 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 0.6216 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 1.2331 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 3.3193 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 2.7300 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -3.1116 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.4778 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -3.7295 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -4.0288 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -3.9117 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -1.8503 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 0.1350 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 26 25 2 0 2 3 1 0 30 29 2 0 29 28 1 0 30 25 1 0 13 14 1 0 13 12 1 0 3 4 1 0 4 5 1 0 5 7 1 0 7 12 2 0 15 14 2 0 15 20 1 0 28 27 2 0 25 23 1 0 23 21 1 0 14 18 1 0 18 17 1 0 17 16 1 0 16 15 1 0 20 21 1 1 18 19 2 0 20 30 1 0 5 6 2 0 20 2 1 0 7 8 1 0 21 22 2 0 9 8 1 6 27 26 1 0 9 10 1 0 23 24 1 0 2 1 1 0 13 3 2 0 9 11 2 0 2 34 1 1 28 50 1 0 27 49 1 0 26 48 1 0 29 51 1 0 24 45 1 0 24 46 1 0 24 47 1 0 4 35 1 0 17 43 1 0 17 44 1 0 16 41 1 0 16 42 1 0 8 36 1 0 8 37 1 0 10 38 1 0 10 39 1 0 10 40 1 0 1 31 1 0 1 32 1 0 1 33 1 0 M END PDB for NP0025452 (Maremycin F)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.489 -0.543 1.486 0.00 0.00 C+0 HETATM 2 C UNK 0 0.267 0.637 0.846 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.618 1.862 0.575 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.712 2.099 1.378 0.00 0.00 N+0 HETATM 5 C UNK 0 -2.522 3.195 1.206 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.490 3.446 1.903 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.121 4.094 0.042 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.966 5.307 -0.209 0.00 0.00 C+0 HETATM 9 S UNK 0 -2.388 6.714 0.781 0.00 0.00 S+0 HETATM 10 C UNK 0 -0.905 7.076 -0.197 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.353 7.843 0.565 0.00 0.00 O+0 HETATM 12 N UNK 0 -1.082 3.850 -0.704 0.00 0.00 N+0 HETATM 13 C UNK 0 -0.325 2.749 -0.404 0.00 0.00 C+0 HETATM 14 C UNK 0 0.856 2.551 -1.196 0.00 0.00 C+0 HETATM 15 C UNK 0 1.539 1.399 -1.242 0.00 0.00 C+0 HETATM 16 C UNK 0 2.692 1.398 -2.196 0.00 0.00 C+0 HETATM 17 C UNK 0 2.671 2.784 -2.832 0.00 0.00 C+0 HETATM 18 C UNK 0 1.536 3.474 -2.127 0.00 0.00 C+0 HETATM 19 O UNK 0 1.242 4.647 -2.307 0.00 0.00 O+0 HETATM 20 C UNK 0 1.113 0.202 -0.417 0.00 0.00 C+0 HETATM 21 C UNK 0 2.375 -0.564 0.093 0.00 0.00 C+0 HETATM 22 O UNK 0 3.229 -0.120 0.846 0.00 0.00 O+0 HETATM 23 N UNK 0 2.351 -1.836 -0.485 0.00 0.00 N+0 HETATM 24 C UNK 0 3.353 -2.846 -0.267 0.00 0.00 C+0 HETATM 25 C UNK 0 1.230 -2.008 -1.302 0.00 0.00 C+0 HETATM 26 C UNK 0 0.863 -3.123 -2.034 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.314 -3.053 -2.784 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.093 -1.884 -2.791 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.710 -0.766 -2.047 0.00 0.00 C+0 HETATM 30 C UNK 0 0.458 -0.843 -1.301 0.00 0.00 C+0 HETATM 31 H UNK 0 0.160 -1.416 1.607 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.362 -0.838 0.895 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.841 -0.283 2.490 0.00 0.00 H+0 HETATM 34 H UNK 0 0.978 0.978 1.615 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.956 1.488 2.147 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.941 5.574 -1.270 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.007 5.105 0.060 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.485 8.021 0.157 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.163 6.289 -0.054 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.163 7.173 -1.254 0.00 0.00 H+0 HETATM 41 H UNK 0 2.582 0.622 -2.960 0.00 0.00 H+0 HETATM 42 H UNK 0 3.642 1.233 -1.676 0.00 0.00 H+0 HETATM 43 H UNK 0 3.607 3.319 -2.653 0.00 0.00 H+0 HETATM 44 H UNK 0 2.464 2.730 -3.905 0.00 0.00 H+0 HETATM 45 H UNK 0 3.813 -3.112 -1.224 0.00 0.00 H+0 HETATM 46 H UNK 0 4.129 -2.478 0.409 0.00 0.00 H+0 HETATM 47 H UNK 0 2.886 -3.729 0.179 0.00 0.00 H+0 HETATM 48 H UNK 0 1.458 -4.029 -2.037 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.632 -3.912 -3.371 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.004 -1.850 -3.385 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.316 0.135 -2.063 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 3 20 1 34 CONECT 3 2 4 13 CONECT 4 3 5 35 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 12 8 CONECT 8 7 9 36 37 CONECT 9 8 10 11 CONECT 10 9 38 39 40 CONECT 11 9 CONECT 12 13 7 CONECT 13 14 12 3 CONECT 14 13 15 18 CONECT 15 14 20 16 CONECT 16 17 15 41 42 CONECT 17 18 16 43 44 CONECT 18 14 17 19 CONECT 19 18 CONECT 20 15 21 30 2 CONECT 21 23 20 22 CONECT 22 21 CONECT 23 25 21 24 CONECT 24 23 45 46 47 CONECT 25 26 30 23 CONECT 26 25 27 48 CONECT 27 28 26 49 CONECT 28 29 27 50 CONECT 29 30 28 51 CONECT 30 29 25 20 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 4 CONECT 36 8 CONECT 37 8 CONECT 38 10 CONECT 39 10 CONECT 40 10 CONECT 41 16 CONECT 42 16 CONECT 43 17 CONECT 44 17 CONECT 45 24 CONECT 46 24 CONECT 47 24 CONECT 48 26 CONECT 49 27 CONECT 50 28 CONECT 51 29 MASTER 0 0 0 0 0 0 0 0 51 0 110 0 END SMILES for NP0025452 (Maremycin F)[H]N1C(=O)C(=NC2=C1[C@@]([H])(C([H])([H])[H])[C@]1(C(=O)N(C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])[H])C1=C2C(=O)C([H])([H])C1([H])[H])C([H])([H])[S@](=O)C([H])([H])[H] INCHI for NP0025452 (Maremycin F)InChI=1S/C22H21N3O4S/c1-11-18-19(23-14(10-30(3)29)20(27)24-18)17-13(8-9-16(17)26)22(11)12-6-4-5-7-15(12)25(2)21(22)28/h4-7,11H,8-10H2,1-3H3,(H,24,27)/t11-,22-,30-/m1/s1 3D Structure for NP0025452 (Maremycin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H21N3O4S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 423.4900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 423.12528 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S,6S)-2-{[(R)-methanesulfinyl]methyl}-1',5-dimethyl-1',2',3,4,5,7,8,9-octahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S,6S)-2-[(R)-methanesulfinylmethyl]-1',5-dimethyl-4,5,7,8-tetrahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]N1C(=O)C(=NC2=C1[C@@]([H])(C([H])([H])[H])[C@]1(C(=O)N(C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])[H])C1=C2C(=O)C([H])([H])C1([H])[H])C([H])([H])[S@](=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H21N3O4S/c1-11-18-19(23-14(10-30(3)29)20(27)24-18)17-13(8-9-16(17)26)22(11)12-6-4-5-7-15(12)25(2)21(22)28/h4-7,11H,8-10H2,1-3H3,(H,24,27)/t11-,22-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CHBPKOUSULUSHV-UVUKTURTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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