Showing NP-Card for Rhodostreptomycin A (NP0007493)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:21:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:57:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007493 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Rhodostreptomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Rhodostreptomycin A is found in Rhodococcus fascians. It was first documented in 2008 (PMID: 18179219). Based on a literature review very few articles have been published on Rhodostreptomycin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007493 (Rhodostreptomycin A)Mrv1652307012119513D 83 86 0 0 0 0 999 V2000 -4.2254 2.9555 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 1.7251 -1.0733 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9178 1.4647 0.0925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4705 1.1917 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0146 -0.0614 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -0.2843 -1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0593 -0.8126 -1.4254 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0358 0.0066 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.7385 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4022 -0.3392 0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5503 -1.1680 1.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -0.9737 3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -1.8645 3.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 0.1207 3.7157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.6770 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1064 -0.8519 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 0.3855 0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0551 -0.1155 0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 0.6849 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 2.0768 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 0.1733 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.7532 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4266 1.9421 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -0.3759 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0771 -1.5014 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -0.8659 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -1.4335 -3.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4388 -0.5762 -4.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.4253 -2.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7484 -2.6955 -1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -3.5745 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -4.8202 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -2.8187 -3.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.4321 -2.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1604 -1.5427 -1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.5997 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 0.7281 2.1427 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5843 1.1405 3.4609 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9469 0.2441 4.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.6985 2.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9839 -0.4719 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 0.6334 1.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7843 1.3225 1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 3.7921 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 2.7069 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 3.2401 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 1.0175 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5103 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 1.8545 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 0.6042 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -1.8823 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -1.8321 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.7130 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.6292 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -1.7057 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.0522 4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 1.0622 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -1.6694 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.2272 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 1.2974 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 2.5893 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 2.5769 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 -0.7479 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 0.6943 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 0.8894 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 2.7220 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -0.0264 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.3125 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -2.4517 -3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.1970 -5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 0.3140 -4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -1.1291 -5.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -3.1613 -3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -0.6913 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 -1.6143 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -0.3208 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.1942 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 1.1961 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 0.7082 5.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 1.5935 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -0.6731 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.3610 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 0.9816 0.8577 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 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 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 4 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 3 1 0 0 0 0 29 6 1 0 0 0 0 24 9 1 0 0 0 0 34 29 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 1 0 0 0 4 49 1 6 0 0 0 6 50 1 6 0 0 0 7 51 1 1 0 0 0 9 52 1 1 0 0 0 10 53 1 6 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 6 0 0 0 16 59 1 0 0 0 0 17 60 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 6 0 0 0 23 66 1 0 0 0 0 24 67 1 6 0 0 0 25 68 1 0 0 0 0 27 69 1 6 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 6 0 0 0 35 75 1 0 0 0 0 37 76 1 6 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 1 0 0 0 41 81 1 0 0 0 0 42 82 1 6 0 0 0 43 83 1 0 0 0 0 M END 3D MOL for NP0007493 (Rhodostreptomycin A)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -4.2254 2.9555 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 1.7251 -1.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 1.4647 0.0925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4705 1.1917 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0146 -0.0614 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -0.2843 -1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0593 -0.8126 -1.4254 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0358 0.0066 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.7385 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4022 -0.3392 0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5503 -1.1680 1.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -0.9737 3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -1.8645 3.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 0.1207 3.7157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.6770 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1064 -0.8519 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 0.3855 0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0551 -0.1155 0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 0.6849 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 2.0768 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 0.1733 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.7532 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4266 1.9421 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -0.3759 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0771 -1.5014 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -0.8659 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -1.4335 -3.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4388 -0.5762 -4.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.4253 -2.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7484 -2.6955 -1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -3.5745 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -4.8202 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -2.8187 -3.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.4321 -2.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1604 -1.5427 -1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.5997 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 0.7281 2.1427 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5843 1.1405 3.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 0.2441 4.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.6985 2.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9839 -0.4719 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 0.6334 1.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7843 1.3225 1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 3.7921 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 2.7069 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 3.2401 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 1.0175 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5103 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 1.8545 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 0.6042 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -1.8823 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -1.8321 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.7130 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.6292 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -1.7057 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.0522 4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 1.0622 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -1.6694 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.2272 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 1.2974 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 2.5893 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 2.5769 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 -0.7479 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 0.6943 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 0.8894 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 2.7220 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -0.0264 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.3125 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -2.4517 -3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.1970 -5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 0.3140 -4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -1.1291 -5.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -3.1613 -3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -0.6913 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 -1.6143 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -0.3208 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.1942 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 1.1961 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 0.7082 5.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 1.5935 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -0.6731 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.3610 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 0.9816 0.8577 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 10 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 7 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 4 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 3 1 0 29 6 1 0 24 9 1 0 34 29 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 3 48 1 1 4 49 1 6 6 50 1 6 7 51 1 1 9 52 1 1 10 53 1 6 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 6 16 59 1 0 17 60 1 1 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 22 65 1 6 23 66 1 0 24 67 1 6 25 68 1 0 27 69 1 6 28 70 1 0 28 71 1 0 28 72 1 0 33 73 1 0 34 74 1 6 35 75 1 0 37 76 1 6 38 77 1 0 38 78 1 0 39 79 1 0 40 80 1 1 41 81 1 0 42 82 1 6 43 83 1 0 M END 3D SDF for NP0007493 (Rhodostreptomycin A)Mrv1652307012119513D 83 86 0 0 0 0 999 V2000 -4.2254 2.9555 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 1.7251 -1.0733 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9178 1.4647 0.0925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4705 1.1917 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0146 -0.0614 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -0.2843 -1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0593 -0.8126 -1.4254 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0358 0.0066 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.7385 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4022 -0.3392 0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5503 -1.1680 1.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -0.9737 3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -1.8645 3.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 0.1207 3.7157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.6770 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1064 -0.8519 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 0.3855 0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0551 -0.1155 0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 0.6849 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 2.0768 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 0.1733 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.7532 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4266 1.9421 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -0.3759 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0771 -1.5014 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -0.8659 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -1.4335 -3.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4388 -0.5762 -4.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.4253 -2.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7484 -2.6955 -1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -3.5745 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -4.8202 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -2.8187 -3.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.4321 -2.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1604 -1.5427 -1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.5997 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 0.7281 2.1427 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5843 1.1405 3.4609 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9469 0.2441 4.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.6985 2.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9839 -0.4719 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 0.6334 1.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7843 1.3225 1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 3.7921 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 2.7069 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 3.2401 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 1.0175 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5103 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 1.8545 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 0.6042 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -1.8823 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -1.8321 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.7130 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.6292 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -1.7057 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.0522 4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 1.0622 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -1.6694 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.2272 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 1.2974 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 2.5893 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 2.5769 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 -0.7479 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 0.6943 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 0.8894 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 2.7220 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -0.0264 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.3125 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -2.4517 -3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.1970 -5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 0.3140 -4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -1.1291 -5.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -3.1613 -3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -0.6913 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 -1.6143 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -0.3208 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.1942 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 1.1961 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 0.7082 5.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 1.5935 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -0.6731 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.3610 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 0.9816 0.8577 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 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 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 4 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 3 1 0 0 0 0 29 6 1 0 0 0 0 24 9 1 0 0 0 0 34 29 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 1 0 0 0 4 49 1 6 0 0 0 6 50 1 6 0 0 0 7 51 1 1 0 0 0 9 52 1 1 0 0 0 10 53 1 6 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 6 0 0 0 16 59 1 0 0 0 0 17 60 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 6 0 0 0 23 66 1 0 0 0 0 24 67 1 6 0 0 0 25 68 1 0 0 0 0 27 69 1 6 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 6 0 0 0 35 75 1 0 0 0 0 37 76 1 6 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 1 0 0 0 41 81 1 0 0 0 0 42 82 1 6 0 0 0 43 83 1 0 0 0 0 M END > <DATABASE_ID> NP0007493 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])[C@]3([H])N=C(N([H])[H])N([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]22OC(=O)N([H])[C@@]2([H])O[H])[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C22H40N8O13/c1-4-22(18(37)30-21(38)43-22)15(42-16-8(27-2)12(35)9(32)5(3-31)40-16)17(39-4)41-14-7(29-20(25)26)10(33)6(28-19(23)24)11(34)13(14)36/h4-18,27,31-37H,3H2,1-2H3,(H,30,38)(H4,23,24,28)(H4,25,26,29)/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,15+,16+,17+,18+,22-/m1/s1 > <INCHI_KEY> DGVZNVLARKDWED-PUVNOVANSA-N > <FORMULA> C22H40N8O13 > <MOLECULAR_WEIGHT> 624.605 > <EXACT_MASS> 624.27148338 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 59.56922629067091 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(4S,5R,6R,8R,9R)-9-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-oxo-1,7-dioxa-3-azaspiro[4.4]nonan-8-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine > <ALOGPS_LOGP> -2.34 > <JCHEM_LOGP> -6.8239451447884125 > <ALOGPS_LOGS> -1.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 3 > <JCHEM_PKA> 11.938883778861738 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.306246317387766 > <JCHEM_PKA_STRONGEST_BASIC> 10.223512334793115 > <JCHEM_POLAR_SURFACE_AREA> 357.69000000000005 > <JCHEM_REFRACTIVITY> 135.36150000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.25e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(4S,5R,6R,8R,9R)-9-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-oxo-1,7-dioxa-3-azaspiro[4.4]nonan-8-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007493 (Rhodostreptomycin A)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -4.2254 2.9555 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 1.7251 -1.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 1.4647 0.0925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4705 1.1917 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0146 -0.0614 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -0.2843 -1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0593 -0.8126 -1.4254 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0358 0.0066 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.7385 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4022 -0.3392 0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5503 -1.1680 1.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -0.9737 3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -1.8645 3.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 0.1207 3.7157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.6770 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1064 -0.8519 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 0.3855 0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0551 -0.1155 0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 0.6849 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 2.0768 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 0.1733 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.7532 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4266 1.9421 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -0.3759 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0771 -1.5014 -1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -0.8659 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -1.4335 -3.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4388 -0.5762 -4.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.4253 -2.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7484 -2.6955 -1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -3.5745 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -4.8202 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -2.8187 -3.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.4321 -2.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1604 -1.5427 -1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.5997 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 0.7281 2.1427 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5843 1.1405 3.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 0.2441 4.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.6985 2.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9839 -0.4719 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 0.6334 1.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7843 1.3225 1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 3.7921 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 2.7069 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 3.2401 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 1.0175 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5103 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 1.8545 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 0.6042 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -1.8823 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -1.8321 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.7130 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.6292 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -1.7057 4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.0522 4.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 1.0622 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -1.6694 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.2272 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 1.2974 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 2.5893 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 2.5769 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6158 -0.7479 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 0.6943 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 0.8894 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 2.7220 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -0.0264 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.3125 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -2.4517 -3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.1970 -5.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 0.3140 -4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -1.1291 -5.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -3.1613 -3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -0.6913 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 -1.6143 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -0.3208 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.1942 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 1.1961 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 0.7082 5.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 1.5935 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -0.6731 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.3610 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 0.9816 0.8577 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 10 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 7 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 4 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 3 1 0 29 6 1 0 24 9 1 0 34 29 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 3 48 1 1 4 49 1 6 6 50 1 6 7 51 1 1 9 52 1 1 10 53 1 6 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 6 16 59 1 0 17 60 1 1 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 22 65 1 6 23 66 1 0 24 67 1 6 25 68 1 0 27 69 1 6 28 70 1 0 28 71 1 0 28 72 1 0 33 73 1 0 34 74 1 6 35 75 1 0 37 76 1 6 38 77 1 0 38 78 1 0 39 79 1 0 40 80 1 1 41 81 1 0 42 82 1 6 43 83 1 0 M END PDB for NP0007493 (Rhodostreptomycin A)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 -4.225 2.955 -1.758 0.00 0.00 C+0 HETATM 2 N UNK 0 -4.677 1.725 -1.073 0.00 0.00 N+0 HETATM 3 C UNK 0 -3.918 1.465 0.093 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.470 1.192 -0.051 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.015 -0.061 -0.325 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.353 -0.284 -1.441 0.00 0.00 C+0 HETATM 7 C UNK 0 0.059 -0.813 -1.425 0.00 0.00 C+0 HETATM 8 O UNK 0 1.036 0.007 -0.950 0.00 0.00 O+0 HETATM 9 C UNK 0 2.118 -0.739 -0.444 0.00 0.00 C+0 HETATM 10 C UNK 0 2.402 -0.339 0.970 0.00 0.00 C+0 HETATM 11 N UNK 0 1.550 -1.168 1.815 0.00 0.00 N+0 HETATM 12 C UNK 0 1.361 -0.974 3.051 0.00 0.00 C+0 HETATM 13 N UNK 0 0.502 -1.865 3.752 0.00 0.00 N+0 HETATM 14 N UNK 0 1.997 0.121 3.716 0.00 0.00 N+0 HETATM 15 C UNK 0 3.860 -0.677 1.263 0.00 0.00 C+0 HETATM 16 O UNK 0 4.106 -0.852 2.587 0.00 0.00 O+0 HETATM 17 C UNK 0 4.712 0.386 0.602 0.00 0.00 C+0 HETATM 18 N UNK 0 6.055 -0.116 0.446 0.00 0.00 N+0 HETATM 19 C UNK 0 7.036 0.685 0.272 0.00 0.00 C+0 HETATM 20 N UNK 0 6.815 2.077 0.232 0.00 0.00 N+0 HETATM 21 N UNK 0 8.340 0.173 0.120 0.00 0.00 N+0 HETATM 22 C UNK 0 4.134 0.753 -0.756 0.00 0.00 C+0 HETATM 23 O UNK 0 3.427 1.942 -0.710 0.00 0.00 O+0 HETATM 24 C UNK 0 3.305 -0.376 -1.312 0.00 0.00 C+0 HETATM 25 O UNK 0 4.077 -1.501 -1.566 0.00 0.00 O+0 HETATM 26 O UNK 0 0.245 -0.866 -2.880 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.935 -1.434 -3.369 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.439 -0.576 -4.501 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.937 -1.425 -2.222 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.748 -2.696 -1.561 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.590 -3.575 -2.273 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.546 -4.820 -2.121 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.445 -2.819 -3.141 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.347 -1.432 -2.586 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.160 -1.543 -1.426 0.00 0.00 O+0 HETATM 36 O UNK 0 -1.879 1.600 1.133 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.250 0.728 2.143 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.584 1.141 3.461 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.947 0.244 4.434 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.726 0.699 2.382 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.984 -0.472 3.124 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.580 0.633 1.163 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.784 1.323 1.462 0.00 0.00 O+0 HETATM 44 H UNK 0 -4.112 3.792 -1.040 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.325 2.707 -2.320 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.067 3.240 -2.427 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.651 1.018 -1.823 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.913 2.510 0.621 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.110 1.855 -0.878 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.282 0.604 -2.142 0.00 0.00 H+0 HETATM 51 H UNK 0 0.179 -1.882 -1.196 0.00 0.00 H+0 HETATM 52 H UNK 0 1.906 -1.832 -0.540 0.00 0.00 H+0 HETATM 53 H UNK 0 2.192 0.713 1.156 0.00 0.00 H+0 HETATM 54 H UNK 0 0.041 -2.629 3.244 0.00 0.00 H+0 HETATM 55 H UNK 0 0.372 -1.706 4.772 0.00 0.00 H+0 HETATM 56 H UNK 0 2.377 -0.052 4.664 0.00 0.00 H+0 HETATM 57 H UNK 0 2.081 1.062 3.274 0.00 0.00 H+0 HETATM 58 H UNK 0 4.036 -1.669 0.753 0.00 0.00 H+0 HETATM 59 H UNK 0 4.750 -0.227 2.996 0.00 0.00 H+0 HETATM 60 H UNK 0 4.671 1.297 1.227 0.00 0.00 H+0 HETATM 61 H UNK 0 6.583 2.589 1.099 0.00 0.00 H+0 HETATM 62 H UNK 0 6.891 2.577 -0.697 0.00 0.00 H+0 HETATM 63 H UNK 0 8.616 -0.748 0.514 0.00 0.00 H+0 HETATM 64 H UNK 0 9.092 0.694 -0.396 0.00 0.00 H+0 HETATM 65 H UNK 0 4.992 0.889 -1.441 0.00 0.00 H+0 HETATM 66 H UNK 0 4.047 2.722 -0.667 0.00 0.00 H+0 HETATM 67 H UNK 0 2.947 -0.026 -2.316 0.00 0.00 H+0 HETATM 68 H UNK 0 3.543 -2.313 -1.699 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.773 -2.452 -3.724 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.605 -0.197 -5.130 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.958 0.314 -4.089 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.139 -1.129 -5.182 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.975 -3.161 -3.932 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.754 -0.691 -3.247 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.100 -1.614 -1.732 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.914 -0.321 1.957 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.905 2.194 3.721 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.497 1.196 3.377 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.458 0.708 5.121 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.022 1.593 2.993 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.957 -0.673 3.064 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.894 -0.361 0.879 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.507 0.982 0.858 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 47 CONECT 3 2 4 42 48 CONECT 4 3 5 36 49 CONECT 5 4 6 CONECT 6 5 7 29 50 CONECT 7 6 8 26 51 CONECT 8 7 9 CONECT 9 8 10 24 52 CONECT 10 9 11 15 53 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 54 55 CONECT 14 12 56 57 CONECT 15 10 16 17 58 CONECT 16 15 59 CONECT 17 15 18 22 60 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 61 62 CONECT 21 19 63 64 CONECT 22 17 23 24 65 CONECT 23 22 66 CONECT 24 22 25 9 67 CONECT 25 24 68 CONECT 26 7 27 CONECT 27 26 28 29 69 CONECT 28 27 70 71 72 CONECT 29 27 30 6 34 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 73 CONECT 34 33 35 29 74 CONECT 35 34 75 CONECT 36 4 37 CONECT 37 36 38 40 76 CONECT 38 37 39 77 78 CONECT 39 38 79 CONECT 40 37 41 42 80 CONECT 41 40 81 CONECT 42 40 43 3 82 CONECT 43 42 83 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 2 CONECT 48 3 CONECT 49 4 CONECT 50 6 CONECT 51 7 CONECT 52 9 CONECT 53 10 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 16 CONECT 60 17 CONECT 61 20 CONECT 62 20 CONECT 63 21 CONECT 64 21 CONECT 65 22 CONECT 66 23 CONECT 67 24 CONECT 68 25 CONECT 69 27 CONECT 70 28 CONECT 71 28 CONECT 72 28 CONECT 73 33 CONECT 74 34 CONECT 75 35 CONECT 76 37 CONECT 77 38 CONECT 78 38 CONECT 79 39 CONECT 80 40 CONECT 81 41 CONECT 82 42 CONECT 83 43 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0007493 (Rhodostreptomycin A)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])[C@]3([H])N=C(N([H])[H])N([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]22OC(=O)N([H])[C@@]2([H])O[H])[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0007493 (Rhodostreptomycin A)InChI=1S/C22H40N8O13/c1-4-22(18(37)30-21(38)43-22)15(42-16-8(27-2)12(35)9(32)5(3-31)40-16)17(39-4)41-14-7(29-20(25)26)10(33)6(28-19(23)24)11(34)13(14)36/h4-18,27,31-37H,3H2,1-2H3,(H,30,38)(H4,23,24,28)(H4,25,26,29)/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,15+,16+,17+,18+,22-/m1/s1 3D Structure for NP0007493 (Rhodostreptomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C22H40N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.6050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.27148 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(4S,5R,6R,8R,9R)-9-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-oxo-1,7-dioxa-3-azaspiro[4.4]nonan-8-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N''-[(1S,2R,3R,4S,5R,6R)-3-[(diaminomethylidene)amino]-6-{[(4S,5R,6R,8R,9R)-9-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-6-methyl-2-oxo-1,7-dioxa-3-azaspiro[4.4]nonan-8-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)O[C@H](C)[C@@]11OC(=O)N[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H40N8O13/c1-4-22(18(37)30-21(38)43-22)15(42-16-8(27-2)12(35)9(32)5(3-31)40-16)17(39-4)41-14-7(29-20(25)26)10(33)6(28-19(23)24)11(34)13(14)36/h4-18,27,31-37H,3H2,1-2H3,(H,30,38)(H4,23,24,28)(H4,25,26,29)/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,15+,16+,17+,18+,22-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DGVZNVLARKDWED-PUVNOVANSA-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 | NPA011063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440271 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586164 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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