Showing NP-Card for Didemethylallosamidin (NP0022825)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:59:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022825 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Didemethylallosamidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Didemethylallosamidin is found in Streptomyces. It was first documented in 1993 (PMID: 8244887). Based on a literature review very few articles have been published on N-{4,5-dihydroxy-2-[(4-hydroxy-6-{[4-hydroxy-6-(hydroxymethyl)-2-imino-hexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022825 (Didemethylallosamidin)Mrv1652307042108113D 79 82 0 0 0 0 999 V2000 -5.3580 -3.3537 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -2.5058 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 -3.0938 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -1.0709 0.9551 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.3845 0.2042 1.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3949 1.1808 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5101 0.5483 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 0.5817 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3453 1.1717 -1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2155 1.2469 -2.2814 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5946 1.7392 -3.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 0.2908 -1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 0.2521 -0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6730 -0.5189 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0829 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5268 -0.2879 -2.0242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6166 -0.9637 -2.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -1.1698 -1.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9650 -0.6792 -2.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -0.5252 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1446 -0.0517 -1.3514 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 -0.8879 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -1.2147 -0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8889 -0.2121 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7115 1.0694 0.5852 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6477 0.9437 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -0.4681 0.8828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5428 -1.5492 1.3393 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2229 -2.6389 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -2.8441 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -3.5558 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.7415 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2347 -1.2773 1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 2.4060 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 2.6364 -0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3544 3.5348 -1.3067 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7583 3.5899 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 1.3852 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2956 1.8060 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.7175 1.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7296 -0.3465 1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4561 -3.1615 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -4.4271 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -3.1223 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -0.9550 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 0.3341 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.4348 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.2203 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 2.1545 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.8246 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 0.1786 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.3883 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.3173 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 1.1803 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 0.5846 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -1.7068 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -2.2158 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4411 0.3552 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -0.1292 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -2.2536 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -0.6358 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.9159 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 1.3187 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 1.5174 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 0.2970 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -2.0083 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -2.0472 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -2.8049 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -3.8325 3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -1.4326 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -1.3894 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 3.1727 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 3.1082 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 4.5401 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 4.5312 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 0.7181 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 1.4174 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 1.4098 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3962 -0.2280 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 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 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 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 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 6 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 5 1 0 0 0 0 32 8 1 0 0 0 0 24 15 1 0 0 0 0 23 18 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 1 0 0 0 6 47 1 1 0 0 0 8 48 1 1 0 0 0 9 49 1 1 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 13 53 1 1 0 0 0 15 54 1 6 0 0 0 16 55 1 6 0 0 0 17 56 1 0 0 0 0 18 57 1 6 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 1 0 0 0 24 61 1 1 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 70 1 6 0 0 0 33 71 1 0 0 0 0 35 72 1 1 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 6 0 0 0 39 77 1 0 0 0 0 40 78 1 1 0 0 0 41 79 1 0 0 0 0 M END 3D MOL for NP0022825 (Didemethylallosamidin)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 -5.3580 -3.3537 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -2.5058 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 -3.0938 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -1.0709 0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 0.2042 1.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3949 1.1808 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5101 0.5483 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 0.5817 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3453 1.1717 -1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2155 1.2469 -2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 1.7392 -3.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 0.2908 -1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 0.2521 -0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6730 -0.5189 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0829 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5268 -0.2879 -2.0242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6166 -0.9637 -2.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -1.1698 -1.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9650 -0.6792 -2.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -0.5252 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1446 -0.0517 -1.3514 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 -0.8879 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -1.2147 -0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8889 -0.2121 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7115 1.0694 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 0.9437 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -0.4681 0.8828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5428 -1.5492 1.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -2.6389 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -2.8441 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -3.5558 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.7415 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2347 -1.2773 1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 2.4060 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 2.6364 -0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3544 3.5348 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 3.5899 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 1.3852 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2956 1.8060 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.7175 1.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7296 -0.3465 1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4561 -3.1615 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -4.4271 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -3.1223 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -0.9550 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 0.3341 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.4348 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.2203 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 2.1545 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.8246 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 0.1786 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.3883 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.3173 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 1.1803 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 0.5846 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -1.7068 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -2.2158 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4411 0.3552 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -0.1292 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -2.2536 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -0.6358 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.9159 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 1.3187 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 1.5174 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 0.2970 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -2.0083 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -2.0472 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -2.8049 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -3.8325 3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -1.4326 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -1.3894 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 3.1727 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 3.1082 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 4.5401 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 4.5312 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 0.7181 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 1.4174 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 1.4098 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3962 -0.2280 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 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 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 13 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 2 0 27 32 1 0 32 33 1 0 6 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 5 1 0 32 8 1 0 24 15 1 0 23 18 1 0 1 42 1 0 1 43 1 0 1 44 1 0 4 45 1 0 5 46 1 1 6 47 1 1 8 48 1 1 9 49 1 1 10 50 1 0 10 51 1 0 11 52 1 0 13 53 1 1 15 54 1 6 16 55 1 6 17 56 1 0 18 57 1 6 21 58 1 0 21 59 1 0 23 60 1 1 24 61 1 1 25 62 1 0 25 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 30 67 1 0 30 68 1 0 30 69 1 0 32 70 1 6 33 71 1 0 35 72 1 1 36 73 1 0 36 74 1 0 37 75 1 0 38 76 1 6 39 77 1 0 40 78 1 1 41 79 1 0 M END 3D SDF for NP0022825 (Didemethylallosamidin)Mrv1652307042108113D 79 82 0 0 0 0 999 V2000 -5.3580 -3.3537 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -2.5058 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 -3.0938 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -1.0709 0.9551 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.3845 0.2042 1.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3949 1.1808 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5101 0.5483 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 0.5817 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3453 1.1717 -1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2155 1.2469 -2.2814 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5946 1.7392 -3.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 0.2908 -1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 0.2521 -0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6730 -0.5189 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0829 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5268 -0.2879 -2.0242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6166 -0.9637 -2.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -1.1698 -1.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9650 -0.6792 -2.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -0.5252 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1446 -0.0517 -1.3514 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 -0.8879 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -1.2147 -0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8889 -0.2121 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7115 1.0694 0.5852 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6477 0.9437 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -0.4681 0.8828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5428 -1.5492 1.3393 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2229 -2.6389 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -2.8441 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -3.5558 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.7415 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2347 -1.2773 1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 2.4060 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 2.6364 -0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3544 3.5348 -1.3067 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7583 3.5899 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 1.3852 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2956 1.8060 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.7175 1.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7296 -0.3465 1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4561 -3.1615 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -4.4271 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -3.1223 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -0.9550 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 0.3341 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.4348 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.2203 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 2.1545 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.8246 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 0.1786 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.3883 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.3173 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 1.1803 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 0.5846 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -1.7068 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -2.2158 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4411 0.3552 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -0.1292 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -2.2536 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -0.6358 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.9159 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 1.3187 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 1.5174 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 0.2970 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -2.0083 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -2.0472 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -2.8049 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -3.8325 3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -1.4326 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -1.3894 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 3.1727 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 3.1082 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 4.5401 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 4.5312 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 0.7181 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 1.4174 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 1.4098 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3962 -0.2280 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 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 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 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 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 6 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 5 1 0 0 0 0 32 8 1 0 0 0 0 24 15 1 0 0 0 0 23 18 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 1 0 0 0 6 47 1 1 0 0 0 8 48 1 1 0 0 0 9 49 1 1 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 13 53 1 1 0 0 0 15 54 1 6 0 0 0 16 55 1 6 0 0 0 17 56 1 0 0 0 0 18 57 1 6 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 1 0 0 0 24 61 1 1 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 70 1 6 0 0 0 33 71 1 0 0 0 0 35 72 1 1 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 6 0 0 0 39 77 1 0 0 0 0 40 78 1 1 0 0 0 41 79 1 0 0 0 0 M END > <DATABASE_ID> NP0022825 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])N=C(O[C@@]12[H])N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H38N4O14/c1-6(31)25-12-15(34)14(33)9(4-29)37-21(12)40-20-10(5-30)38-22(13(17(20)36)26-7(2)32)39-19-8(3-28)18-11(16(19)35)27-23(24)41-18/h8-22,28-30,33-36H,3-5H2,1-2H3,(H2,24,27)(H,25,31)(H,26,32)/t8-,9+,10+,11-,12-,13-,14+,15+,16-,17-,18+,19+,20-,21-,22-/m1/s1 > <INCHI_KEY> SJBDYZNJEJAEND-UHFFFAOYSA-N > <FORMULA> C23H38N4O14 > <MOLECULAR_WEIGHT> 594.571 > <EXACT_MASS> 594.23845192 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 58.46366997148512 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2R,3R,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-6-{[(3aR,4R,5S,6R,6aS)-2-amino-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > <ALOGPS_LOGP> -2.73 > <JCHEM_LOGP> -6.388803089666667 > <ALOGPS_LOGS> -0.94 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.311072016169948 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.841237978061987 > <JCHEM_PKA_STRONGEST_BASIC> 6.608381189309003 > <JCHEM_POLAR_SURFACE_AREA> 284.34 > <JCHEM_REFRACTIVITY> 128.64060000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.89e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2R,3R,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-6-{[(3aR,4R,5S,6R,6aS)-2-amino-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022825 (Didemethylallosamidin)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 -5.3580 -3.3537 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -2.5058 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 -3.0938 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -1.0709 0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 0.2042 1.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3949 1.1808 0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5101 0.5483 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 0.5817 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3453 1.1717 -1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2155 1.2469 -2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 1.7392 -3.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 0.2908 -1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 0.2521 -0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6730 -0.5189 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 0.0829 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5268 -0.2879 -2.0242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6166 -0.9637 -2.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -1.1698 -1.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9650 -0.6792 -2.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -0.5252 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1446 -0.0517 -1.3514 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 -0.8879 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -1.2147 -0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8889 -0.2121 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7115 1.0694 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 0.9437 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -0.4681 0.8828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5428 -1.5492 1.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -2.6389 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -2.8441 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -3.5558 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.7415 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2347 -1.2773 1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 2.4060 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 2.6364 -0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3544 3.5348 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 3.5899 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 1.3852 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2956 1.8060 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.7175 1.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7296 -0.3465 1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4561 -3.1615 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -4.4271 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -3.1223 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -0.9550 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 0.3341 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.4348 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.2203 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 2.1545 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.8246 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 0.1786 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.3883 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 1.3173 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 1.1803 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 0.5846 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -1.7068 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -2.2158 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4411 0.3552 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -0.1292 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 -2.2536 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -0.6358 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.9159 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 1.3187 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 1.5174 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 0.2970 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -2.0083 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -2.0472 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -2.8049 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -3.8325 3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -1.4326 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -1.3894 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 3.1727 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 3.1082 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 4.5401 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 4.5312 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 0.7181 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 1.4174 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 1.4098 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3962 -0.2280 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 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 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 13 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 2 0 27 32 1 0 32 33 1 0 6 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 5 1 0 32 8 1 0 24 15 1 0 23 18 1 0 1 42 1 0 1 43 1 0 1 44 1 0 4 45 1 0 5 46 1 1 6 47 1 1 8 48 1 1 9 49 1 1 10 50 1 0 10 51 1 0 11 52 1 0 13 53 1 1 15 54 1 6 16 55 1 6 17 56 1 0 18 57 1 6 21 58 1 0 21 59 1 0 23 60 1 1 24 61 1 1 25 62 1 0 25 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 30 67 1 0 30 68 1 0 30 69 1 0 32 70 1 6 33 71 1 0 35 72 1 1 36 73 1 0 36 74 1 0 37 75 1 0 38 76 1 6 39 77 1 0 40 78 1 1 41 79 1 0 M END PDB for NP0022825 (Didemethylallosamidin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.358 -3.354 1.349 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.307 -2.506 0.704 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.472 -3.094 0.006 0.00 0.00 O+0 HETATM 4 N UNK 0 -4.353 -1.071 0.955 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.385 0.204 1.172 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.395 1.181 0.587 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.510 0.548 -0.293 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.203 0.582 0.060 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.345 1.172 -1.052 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.216 1.247 -2.281 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.595 1.739 -3.403 0.00 0.00 O+0 HETATM 12 O UNK 0 0.716 0.291 -1.337 0.00 0.00 O+0 HETATM 13 C UNK 0 1.586 0.252 -0.251 0.00 0.00 C+0 HETATM 14 O UNK 0 2.673 -0.519 -0.569 0.00 0.00 O+0 HETATM 15 C UNK 0 3.892 0.083 -0.718 0.00 0.00 C+0 HETATM 16 C UNK 0 4.527 -0.288 -2.024 0.00 0.00 C+0 HETATM 17 O UNK 0 3.617 -0.964 -2.858 0.00 0.00 O+0 HETATM 18 C UNK 0 5.701 -1.170 -1.689 0.00 0.00 C+0 HETATM 19 N UNK 0 6.965 -0.679 -2.154 0.00 0.00 N+0 HETATM 20 C UNK 0 7.817 -0.525 -1.165 0.00 0.00 C+0 HETATM 21 N UNK 0 9.145 -0.052 -1.351 0.00 0.00 N+0 HETATM 22 O UNK 0 7.212 -0.888 0.027 0.00 0.00 O+0 HETATM 23 C UNK 0 5.882 -1.215 -0.215 0.00 0.00 C+0 HETATM 24 C UNK 0 4.889 -0.212 0.374 0.00 0.00 C+0 HETATM 25 C UNK 0 5.712 1.069 0.585 0.00 0.00 C+0 HETATM 26 O UNK 0 6.648 0.944 1.579 0.00 0.00 O+0 HETATM 27 C UNK 0 0.868 -0.468 0.883 0.00 0.00 C+0 HETATM 28 N UNK 0 1.543 -1.549 1.339 0.00 0.00 N+0 HETATM 29 C UNK 0 2.223 -2.639 1.784 0.00 0.00 C+0 HETATM 30 C UNK 0 2.326 -2.844 3.303 0.00 0.00 C+0 HETATM 31 O UNK 0 2.812 -3.556 1.110 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.565 -0.742 0.469 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.235 -1.277 1.546 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.834 2.406 0.219 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.103 2.636 -0.123 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.354 3.535 -1.307 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.758 3.590 -1.499 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.947 1.385 -0.274 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.296 1.806 -0.400 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.838 0.718 1.095 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.730 -0.347 1.073 0.00 0.00 O+0 HETATM 42 H UNK 0 -5.456 -3.162 2.438 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.116 -4.427 1.222 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.327 -3.122 0.880 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.371 -0.955 0.030 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.207 0.334 2.366 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.676 1.435 1.464 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.072 1.220 0.963 0.00 0.00 H+0 HETATM 49 H UNK 0 0.013 2.155 -0.787 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.157 1.825 -2.047 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.566 0.179 -2.478 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.230 2.388 -3.822 0.00 0.00 H+0 HETATM 53 H UNK 0 1.796 1.317 -0.043 0.00 0.00 H+0 HETATM 54 H UNK 0 3.722 1.180 -0.691 0.00 0.00 H+0 HETATM 55 H UNK 0 4.894 0.585 -2.590 0.00 0.00 H+0 HETATM 56 H UNK 0 4.080 -1.707 -3.332 0.00 0.00 H+0 HETATM 57 H UNK 0 5.565 -2.216 -2.126 0.00 0.00 H+0 HETATM 58 H UNK 0 9.441 0.355 -2.250 0.00 0.00 H+0 HETATM 59 H UNK 0 9.808 -0.129 -0.566 0.00 0.00 H+0 HETATM 60 H UNK 0 5.687 -2.254 0.108 0.00 0.00 H+0 HETATM 61 H UNK 0 4.502 -0.636 1.288 0.00 0.00 H+0 HETATM 62 H UNK 0 5.025 1.916 0.760 0.00 0.00 H+0 HETATM 63 H UNK 0 6.260 1.319 -0.362 0.00 0.00 H+0 HETATM 64 H UNK 0 6.491 1.517 2.381 0.00 0.00 H+0 HETATM 65 H UNK 0 0.779 0.297 1.746 0.00 0.00 H+0 HETATM 66 H UNK 0 1.642 -2.008 0.041 0.00 0.00 H+0 HETATM 67 H UNK 0 1.768 -2.047 3.799 0.00 0.00 H+0 HETATM 68 H UNK 0 3.357 -2.805 3.619 0.00 0.00 H+0 HETATM 69 H UNK 0 1.904 -3.833 3.514 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.578 -1.433 -0.374 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.615 -1.389 2.330 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.593 3.173 0.758 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.896 3.108 -2.213 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.962 4.540 -1.122 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.028 4.531 -1.487 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.636 0.718 -1.071 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.721 1.417 -1.189 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.087 1.410 1.891 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.396 -0.228 0.370 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 45 CONECT 5 4 6 40 46 CONECT 6 5 7 34 47 CONECT 7 6 8 CONECT 8 7 9 32 48 CONECT 9 8 10 12 49 CONECT 10 9 11 50 51 CONECT 11 10 52 CONECT 12 9 13 CONECT 13 12 14 27 53 CONECT 14 13 15 CONECT 15 14 16 24 54 CONECT 16 15 17 18 55 CONECT 17 16 56 CONECT 18 16 19 23 57 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 58 59 CONECT 22 20 23 CONECT 23 22 24 18 60 CONECT 24 23 25 15 61 CONECT 25 24 26 62 63 CONECT 26 25 64 CONECT 27 13 28 32 65 CONECT 28 27 29 66 CONECT 29 28 30 31 CONECT 30 29 67 68 69 CONECT 31 29 CONECT 32 27 33 8 70 CONECT 33 32 71 CONECT 34 6 35 CONECT 35 34 36 38 72 CONECT 36 35 37 73 74 CONECT 37 36 75 CONECT 38 35 39 40 76 CONECT 39 38 77 CONECT 40 38 41 5 78 CONECT 41 40 79 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 4 CONECT 46 5 CONECT 47 6 CONECT 48 8 CONECT 49 9 CONECT 50 10 CONECT 51 10 CONECT 52 11 CONECT 53 13 CONECT 54 15 CONECT 55 16 CONECT 56 17 CONECT 57 18 CONECT 58 21 CONECT 59 21 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 25 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 30 CONECT 68 30 CONECT 69 30 CONECT 70 32 CONECT 71 33 CONECT 72 35 CONECT 73 36 CONECT 74 36 CONECT 75 37 CONECT 76 38 CONECT 77 39 CONECT 78 40 CONECT 79 41 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END SMILES for NP0022825 (Didemethylallosamidin)[H]OC([H])([H])[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])N=C(O[C@@]12[H])N([H])[H] INCHI for NP0022825 (Didemethylallosamidin)InChI=1S/C23H38N4O14/c1-6(31)25-12-15(34)14(33)9(4-29)37-21(12)40-20-10(5-30)38-22(13(17(20)36)26-7(2)32)39-19-8(3-28)18-11(16(19)35)27-23(24)41-18/h8-22,28-30,33-36H,3-5H2,1-2H3,(H2,24,27)(H,25,31)(H,26,32)/t8-,9+,10+,11-,12-,13-,14+,15+,16-,17-,18+,19+,20-,21-,22-/m1/s1 3D Structure for NP0022825 (Didemethylallosamidin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C23H38N4O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 594.5710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 594.23845 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(2R,3R,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-6-{[(3aR,4R,5S,6R,6aS)-2-amino-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(2R,3R,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-6-{[(3aR,4R,5S,6R,6aS)-2-amino-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OC2C(O)C3N=C(N)OC3C2CO)OC1CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H38N4O14/c1-6(31)25-12-15(34)14(33)9(4-29)37-21(12)40-20-10(5-30)38-22(13(17(20)36)26-7(2)32)39-19-8(3-28)18-11(16(19)35)27-23(24)41-18/h8-22,28-30,33-36H,3-5H2,1-2H3,(H2,24,27)(H,25,31)(H,26,32) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SJBDYZNJEJAEND-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA002064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 85047286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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