Showing NP-Card for 17-O-demethylgeldanamycin hydroquinone (NP0007014)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:55:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:56:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 17-O-demethylgeldanamycin hydroquinone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 17-O-demethylgeldanamycin hydroquinone is found in Streptomyces sp. It was first documented in 2007 (PMID: 17442565). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007014 (17-O-demethylgeldanamycin hydroquinone)Mrv1652307012119083D 79 80 0 0 0 0 999 V2000 3.3450 -3.0421 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -1.8920 2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -1.6439 0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6032 -1.5398 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -2.5827 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -3.9327 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -4.3117 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -5.2737 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -3.8416 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -3.8504 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -3.3734 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.2362 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -2.7633 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -2.0019 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 -2.5566 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.6833 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.1421 2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -0.0680 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.8559 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.2339 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.3801 0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4949 2.4533 0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2150 3.7774 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 2.5841 0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1536 3.3873 -0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8507 4.5583 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 5.7021 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 2.8583 -1.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4637 2.4518 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 1.8318 -1.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5795 2.1643 -2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 1.9115 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 0.8538 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 1.0470 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 -0.4383 0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8513 -0.5665 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 -0.7704 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.9033 -3.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -0.8464 -1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -3.9324 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -3.0749 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -3.1188 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -2.4957 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.5761 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.3710 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -4.7590 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -5.8840 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -4.7345 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -5.9926 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -3.9724 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -3.8435 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 -3.5542 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 -0.2984 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -0.2736 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 1.5007 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 1.7349 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 2.3525 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.3151 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 4.4293 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 3.5999 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 3.1016 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 1.5715 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 3.7714 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 5.7372 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 6.5648 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 5.8095 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.7522 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 2.1385 -3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 0.8610 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 3.2230 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 2.0794 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.5615 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 2.9005 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 0.3191 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 0.9970 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 2.0826 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -0.5110 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.8307 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -0.0751 -3.7958 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 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 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 30 32 1 0 0 0 0 32 33 2 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 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 3 1 0 0 0 0 19 12 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 3 43 1 6 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 6 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 1 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 6 0 0 0 29 68 1 0 0 0 0 30 69 1 6 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 1 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 M END 3D MOL for NP0007014 (17-O-demethylgeldanamycin hydroquinone)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 3.3450 -3.0421 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -1.8920 2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -1.6439 0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6032 -1.5398 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -2.5827 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -3.9327 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -4.3117 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -5.2737 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -3.8416 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -3.8504 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -3.3734 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.2362 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -2.7633 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -2.0019 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 -2.5566 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.6833 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.1421 2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -0.0680 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.8559 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.2339 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.3801 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 2.4533 0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2150 3.7774 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 2.5841 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 3.3873 -0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8507 4.5583 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 5.7021 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 2.8583 -1.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4637 2.4518 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 1.8318 -1.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5795 2.1643 -2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 1.9115 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 0.8538 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 1.0470 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 -0.4383 0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8513 -0.5665 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 -0.7704 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.9033 -3.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -0.8464 -1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -3.9324 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -3.0749 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -3.1188 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -2.4957 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.5761 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.3710 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -4.7590 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -5.8840 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -4.7345 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -5.9926 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -3.9724 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -3.8435 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 -3.5542 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 -0.2984 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -0.2736 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 1.5007 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 1.7349 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 2.3525 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.3151 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 4.4293 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 3.5999 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 3.1016 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 1.5715 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 3.7714 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 5.7372 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 6.5648 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 5.8095 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.7522 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 2.1385 -3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 0.8610 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 3.2230 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 2.0794 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.5615 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 2.9005 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 0.3191 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 0.9970 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 2.0826 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -0.5110 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.8307 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -0.0751 -3.7958 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 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 35 3 1 0 19 12 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 6 4 44 1 0 5 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 13 51 1 0 15 52 1 0 17 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 22 57 1 6 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 25 63 1 1 27 64 1 0 27 65 1 0 27 66 1 0 28 67 1 6 29 68 1 0 30 69 1 6 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 35 77 1 1 38 78 1 0 38 79 1 0 M END 3D SDF for NP0007014 (17-O-demethylgeldanamycin hydroquinone)Mrv1652307012119083D 79 80 0 0 0 0 999 V2000 3.3450 -3.0421 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -1.8920 2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -1.6439 0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6032 -1.5398 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -2.5827 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -3.9327 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -4.3117 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -5.2737 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -3.8416 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -3.8504 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -3.3734 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.2362 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -2.7633 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -2.0019 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 -2.5566 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.6833 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.1421 2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -0.0680 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.8559 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.2339 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.3801 0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4949 2.4533 0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2150 3.7774 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 2.5841 0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1536 3.3873 -0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8507 4.5583 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 5.7021 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 2.8583 -1.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4637 2.4518 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 1.8318 -1.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5795 2.1643 -2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 1.9115 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 0.8538 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 1.0470 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 -0.4383 0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8513 -0.5665 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 -0.7704 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.9033 -3.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -0.8464 -1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -3.9324 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -3.0749 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -3.1188 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -2.4957 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.5761 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.3710 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -4.7590 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -5.8840 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -4.7345 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -5.9926 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -3.9724 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -3.8435 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 -3.5542 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 -0.2984 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -0.2736 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 1.5007 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 1.7349 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 2.3525 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.3151 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 4.4293 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 3.5999 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 3.1016 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 1.5715 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 3.7714 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 5.7372 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 6.5648 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 5.8095 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.7522 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 2.1385 -3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 0.8610 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 3.2230 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 2.0794 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.5615 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 2.9005 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 0.3191 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 0.9970 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 2.0826 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -0.5110 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.8307 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -0.0751 -3.7958 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 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 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 30 32 1 0 0 0 0 32 33 2 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 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 3 1 0 0 0 0 19 12 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 3 43 1 6 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 6 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 1 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 6 0 0 0 29 68 1 0 0 0 0 30 69 1 6 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 1 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 M END > <DATABASE_ID> NP0007014 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(O[H])C2=C(O[H])C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,31-34H,10-11H2,1-6H3,(H2,29,36)(H,30,35)/b9-7-,15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1 > <INCHI_KEY> SSTZKOMSVQUZSD-COMFZYPVSA-N > <FORMULA> C28H40N2O9 > <MOLECULAR_WEIGHT> 548.633 > <EXACT_MASS> 548.273380876 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 57.36040372187 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate > <ALOGPS_LOGP> 2.79 > <JCHEM_LOGP> 3.2880342630000006 > <ALOGPS_LOGS> -4.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.77753427105664 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.347926940079322 > <JCHEM_PKA_STRONGEST_BASIC> -1.0519598395260221 > <JCHEM_POLAR_SURFACE_AREA> 180.8 > <JCHEM_REFRACTIVITY> 149.41099999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.06e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007014 (17-O-demethylgeldanamycin hydroquinone)RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 3.3450 -3.0421 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -1.8920 2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -1.6439 0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6032 -1.5398 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -2.5827 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -3.9327 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -4.3117 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -5.2737 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 -3.8416 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -3.8504 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -3.3734 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.2362 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -2.7633 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -2.0019 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 -2.5566 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.6833 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.1421 2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -0.0680 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.8559 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.2339 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.3801 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 2.4533 0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2150 3.7774 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 2.5841 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 3.3873 -0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8507 4.5583 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 5.7021 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 2.8583 -1.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4637 2.4518 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 1.8318 -1.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5795 2.1643 -2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 1.9115 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 0.8538 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 1.0470 2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 -0.4383 0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8513 -0.5665 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 -0.7704 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.9033 -3.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -0.8464 -1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -3.9324 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -3.0749 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -3.1188 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -2.4957 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.5761 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.3710 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -4.7590 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -5.8840 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -4.7345 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -5.9926 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -3.9724 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -3.8435 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 -3.5542 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 -0.2984 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -0.2736 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 1.5007 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 1.7349 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 2.3525 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 4.3151 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 4.4293 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 3.5999 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 3.1016 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 1.5715 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 3.7714 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 5.7372 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 6.5648 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 5.8095 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.7522 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 2.1385 -3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 0.8610 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 3.2230 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 2.0794 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.5615 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 2.9005 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 0.3191 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 0.9970 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 2.0826 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -0.5110 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.8307 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -0.0751 -3.7958 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 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 2 0 35 3 1 0 19 12 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 6 4 44 1 0 5 45 1 0 6 46 1 0 8 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 13 51 1 0 15 52 1 0 17 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 22 57 1 6 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 25 63 1 1 27 64 1 0 27 65 1 0 27 66 1 0 28 67 1 6 29 68 1 0 30 69 1 6 31 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 35 77 1 1 38 78 1 0 38 79 1 0 M END PDB for NP0007014 (17-O-demethylgeldanamycin hydroquinone)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 3.345 -3.042 2.279 0.00 0.00 C+0 HETATM 2 O UNK 0 2.661 -1.892 2.088 0.00 0.00 O+0 HETATM 3 C UNK 0 2.083 -1.644 0.886 0.00 0.00 C+0 HETATM 4 C UNK 0 0.603 -1.540 1.017 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.130 -2.583 1.368 0.00 0.00 C+0 HETATM 6 C UNK 0 0.092 -3.933 0.915 0.00 0.00 C+0 HETATM 7 C UNK 0 0.145 -4.312 -0.357 0.00 0.00 C+0 HETATM 8 C UNK 0 1.277 -5.274 -0.669 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.807 -3.842 -1.347 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.391 -3.850 -2.535 0.00 0.00 O+0 HETATM 11 N UNK 0 -2.148 -3.373 -1.158 0.00 0.00 N+0 HETATM 12 C UNK 0 -2.700 -2.236 -0.449 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.683 -2.763 0.429 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.420 -2.002 1.286 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.377 -2.557 2.134 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.160 -0.683 1.256 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.904 0.142 2.133 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.180 -0.068 0.395 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.440 -0.856 -0.472 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.482 -0.234 -1.319 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.244 1.380 0.727 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.495 2.453 0.062 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.215 3.777 0.390 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.068 2.584 0.535 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.154 3.387 -0.271 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.851 4.558 -0.662 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.330 5.702 -0.121 0.00 0.00 C+0 HETATM 28 C UNK 0 0.471 2.858 -1.483 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.464 2.452 -2.466 0.00 0.00 O+0 HETATM 30 C UNK 0 1.570 1.832 -1.339 0.00 0.00 C+0 HETATM 31 C UNK 0 2.579 2.164 -2.454 0.00 0.00 C+0 HETATM 32 C UNK 0 2.158 1.912 -0.013 0.00 0.00 C+0 HETATM 33 C UNK 0 2.291 0.854 0.752 0.00 0.00 C+0 HETATM 34 C UNK 0 1.996 1.047 2.232 0.00 0.00 C+0 HETATM 35 C UNK 0 2.714 -0.438 0.219 0.00 0.00 C+0 HETATM 36 O UNK 0 2.851 -0.567 -1.148 0.00 0.00 O+0 HETATM 37 C UNK 0 4.032 -0.770 -1.795 0.00 0.00 C+0 HETATM 38 N UNK 0 4.189 -0.903 -3.191 0.00 0.00 N+0 HETATM 39 O UNK 0 5.063 -0.846 -1.095 0.00 0.00 O+0 HETATM 40 H UNK 0 2.702 -3.932 2.134 0.00 0.00 H+0 HETATM 41 H UNK 0 3.629 -3.075 3.374 0.00 0.00 H+0 HETATM 42 H UNK 0 4.310 -3.119 1.742 0.00 0.00 H+0 HETATM 43 H UNK 0 2.269 -2.496 0.202 0.00 0.00 H+0 HETATM 44 H UNK 0 0.177 -0.576 0.810 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.936 -2.371 2.055 0.00 0.00 H+0 HETATM 46 H UNK 0 0.221 -4.759 1.641 0.00 0.00 H+0 HETATM 47 H UNK 0 1.027 -5.884 -1.565 0.00 0.00 H+0 HETATM 48 H UNK 0 2.198 -4.734 -0.893 0.00 0.00 H+0 HETATM 49 H UNK 0 1.356 -5.993 0.173 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.948 -3.972 -1.625 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.933 -3.844 0.462 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.511 -3.554 2.094 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.579 -0.298 2.722 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.865 -0.274 -1.947 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.149 1.501 1.882 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.338 1.735 0.652 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.602 2.353 -1.032 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.630 4.315 1.190 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.171 4.429 -0.501 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.253 3.600 0.707 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.161 3.102 1.542 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.739 1.571 0.811 0.00 0.00 H+0 HETATM 63 H UNK 0 0.660 3.771 0.401 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.330 5.737 0.983 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.877 6.565 -0.554 0.00 0.00 H+0 HETATM 66 H UNK 0 0.730 5.809 -0.494 0.00 0.00 H+0 HETATM 67 H UNK 0 0.969 3.752 -1.973 0.00 0.00 H+0 HETATM 68 H UNK 0 0.067 2.139 -3.264 0.00 0.00 H+0 HETATM 69 H UNK 0 1.152 0.861 -1.618 0.00 0.00 H+0 HETATM 70 H UNK 0 2.471 3.223 -2.787 0.00 0.00 H+0 HETATM 71 H UNK 0 3.618 2.079 -2.083 0.00 0.00 H+0 HETATM 72 H UNK 0 2.386 1.562 -3.365 0.00 0.00 H+0 HETATM 73 H UNK 0 2.501 2.901 0.359 0.00 0.00 H+0 HETATM 74 H UNK 0 2.559 0.319 2.820 0.00 0.00 H+0 HETATM 75 H UNK 0 0.917 0.997 2.445 0.00 0.00 H+0 HETATM 76 H UNK 0 2.333 2.083 2.530 0.00 0.00 H+0 HETATM 77 H UNK 0 3.800 -0.511 0.602 0.00 0.00 H+0 HETATM 78 H UNK 0 4.376 -1.831 -3.595 0.00 0.00 H+0 HETATM 79 H UNK 0 4.116 -0.075 -3.796 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 CONECT 3 2 4 35 43 CONECT 4 3 5 44 CONECT 5 4 6 45 CONECT 6 5 7 46 CONECT 7 6 8 9 CONECT 8 7 47 48 49 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 50 CONECT 12 11 13 19 CONECT 13 12 14 51 CONECT 14 13 15 16 CONECT 15 14 52 CONECT 16 14 17 18 CONECT 17 16 53 CONECT 18 16 19 21 CONECT 19 18 20 12 CONECT 20 19 54 CONECT 21 18 22 55 56 CONECT 22 21 23 24 57 CONECT 23 22 58 59 60 CONECT 24 22 25 61 62 CONECT 25 24 26 28 63 CONECT 26 25 27 CONECT 27 26 64 65 66 CONECT 28 25 29 30 67 CONECT 29 28 68 CONECT 30 28 31 32 69 CONECT 31 30 70 71 72 CONECT 32 30 33 73 CONECT 33 32 34 35 CONECT 34 33 74 75 76 CONECT 35 33 36 3 77 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 78 79 CONECT 39 37 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 3 CONECT 44 4 CONECT 45 5 CONECT 46 6 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 11 CONECT 51 13 CONECT 52 15 CONECT 53 17 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 24 CONECT 63 25 CONECT 64 27 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 34 CONECT 75 34 CONECT 76 34 CONECT 77 35 CONECT 78 38 CONECT 79 38 MASTER 0 0 0 0 0 0 0 0 79 0 160 0 END SMILES for NP0007014 (17-O-demethylgeldanamycin hydroquinone)[H]OC1=C(O[H])C2=C(O[H])C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H] INCHI for NP0007014 (17-O-demethylgeldanamycin hydroquinone)InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,31-34H,10-11H2,1-6H3,(H2,29,36)(H,30,35)/b9-7-,15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1 3D Structure for NP0007014 (17-O-demethylgeldanamycin hydroquinone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 548.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 548.27338 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1C[C@H](C)CC2=C(O)C(NC(=O)\C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)\C(C)=C/[C@H](C)[C@H]1O)=CC(O)=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,31-34H,10-11H2,1-6H3,(H2,29,36)(H,30,35)/b9-7-,15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SSTZKOMSVQUZSD-COMFZYPVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|