Showing NP-Card for Aldgamycin O (NP0015786)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:57:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:20:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015786 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Aldgamycin O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Aldgamycin O is found in Streptomyces sp. HK-2006-1. It was first documented in 2016 (PMID: 27690254). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015786 (Aldgamycin O)Mrv1652307042107123D 108110 0 0 0 0 999 V2000 7.7595 -0.4421 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -0.6494 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 0.0986 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8123 -0.8132 0.4103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5165 -0.3175 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.1520 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2929 -0.5043 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4188 0.8152 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 1.9510 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.0865 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.8941 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.5156 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.3985 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 2.2963 0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0484 3.6819 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 2.4958 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 1.5859 0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1862 0.9742 -0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7902 1.9525 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.2651 -1.0066 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1283 -0.0326 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -0.0940 -0.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9949 1.1295 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 1.5646 0.2729 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7556 2.4880 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1472 0.4516 1.1343 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5303 -0.6667 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3046 -0.1224 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3324 -1.7233 0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7639 -2.8098 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4525 -1.1336 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 -1.2255 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5463 -2.1306 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -1.4665 -0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8978 -2.0844 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -2.4501 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -3.2994 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -3.3438 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -4.4969 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -2.2767 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.3459 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2378 -2.0010 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -1.1560 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 -1.1904 1.9890 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6286 -1.4937 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 0.1184 1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4354 -0.1547 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 1.0028 0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0930 2.0604 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 3.2789 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5537 -1.0978 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 0.5890 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -0.7945 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 0.7486 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -1.7829 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -1.2539 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -2.1432 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.5139 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 0.8242 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 2.8521 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.4143 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 2.0232 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 4.0567 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 4.3678 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 3.5962 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 3.4263 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 0.8434 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.3271 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.7078 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 2.3595 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 2.7356 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 1.4108 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.4520 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -0.3313 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4953 2.1709 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 3.1724 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 3.1784 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 1.9763 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 0.7975 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.1405 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1585 -0.5401 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7105 -2.1240 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -3.6220 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8481 -2.4239 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7350 -3.2635 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 -0.3306 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -1.7989 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -1.7896 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -1.1029 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -2.8485 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -1.2579 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -2.4809 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -2.4447 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -3.9989 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -0.7000 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -2.5502 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -1.2587 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -2.7888 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9964 -2.0504 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 -1.3670 3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -2.5732 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 -0.8971 4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 0.6608 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1533 -0.1003 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 1.4007 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 4.0687 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 3.4067 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.4276 0.3238 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 4 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 3 1 0 0 0 0 41 7 1 0 0 0 0 32 22 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 6 0 0 0 4 55 1 6 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 58 1 1 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 6 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 6 0 0 0 22 74 1 6 0 0 0 24 75 1 6 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 1 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 1 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 41 95 1 6 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 44 99 1 6 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 1 0 0 0 47104 1 0 0 0 0 48105 1 1 0 0 0 50106 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 M END 3D MOL for NP0015786 (Aldgamycin O)RDKit 3D 108110 0 0 0 0 0 0 0 0999 V2000 7.7595 -0.4421 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -0.6494 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 0.0986 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8123 -0.8132 0.4103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5165 -0.3175 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.1520 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.5043 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4188 0.8152 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 1.9510 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.0865 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.8941 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.5156 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.3985 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 2.2963 0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0484 3.6819 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 2.4958 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 1.5859 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 0.9742 -0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7902 1.9525 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.2651 -1.0066 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1283 -0.0326 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -0.0940 -0.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9949 1.1295 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 1.5646 0.2729 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7556 2.4880 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1472 0.4516 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5303 -0.6667 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3046 -0.1224 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3324 -1.7233 0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7639 -2.8098 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4525 -1.1336 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 -1.2255 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5463 -2.1306 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -1.4665 -0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8978 -2.0844 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -2.4501 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -3.2994 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -3.3438 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -4.4969 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -2.2767 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.3459 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2378 -2.0010 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -1.1560 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 -1.1904 1.9890 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6286 -1.4937 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 0.1184 1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4354 -0.1547 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 1.0028 0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0930 2.0604 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 3.2789 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5537 -1.0978 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 0.5890 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -0.7945 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 0.7486 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -1.7829 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -1.2539 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -2.1432 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.5139 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 0.8242 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 2.8521 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.4143 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 2.0232 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 4.0567 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 4.3678 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 3.5962 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 3.4263 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 0.8434 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.3271 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.7078 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 2.3595 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 2.7356 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 1.4108 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.4520 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -0.3313 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4953 2.1709 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 3.1724 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 3.1784 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 1.9763 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 0.7975 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.1405 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1585 -0.5401 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7105 -2.1240 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -3.6220 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8481 -2.4239 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7350 -3.2635 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 -0.3306 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -1.7989 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -1.7896 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -1.1029 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -2.8485 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -1.2579 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -2.4809 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -2.4447 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -3.9989 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -0.7000 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -2.5502 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -1.2587 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -2.7888 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9964 -2.0504 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 -1.3670 3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -2.5732 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 -0.8971 4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 0.6608 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1533 -0.1003 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 1.4007 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 4.0687 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 3.4067 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.4276 0.3238 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 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 6 14 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 29 31 1 0 27 32 1 0 32 33 1 0 20 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 4 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 48 3 1 0 41 7 1 0 32 22 1 0 1 51 1 0 1 52 1 0 1 53 1 0 3 54 1 6 4 55 1 6 6 56 1 0 6 57 1 0 7 58 1 1 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 15 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 17 67 1 0 17 68 1 0 18 69 1 6 19 70 1 0 19 71 1 0 19 72 1 0 20 73 1 6 22 74 1 6 24 75 1 6 25 76 1 0 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 28 81 1 0 29 82 1 1 30 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 32 87 1 1 33 88 1 0 34 89 1 1 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 37 94 1 0 41 95 1 6 42 96 1 0 42 97 1 0 42 98 1 0 44 99 1 6 45100 1 0 45101 1 0 45102 1 0 46103 1 1 47104 1 0 48105 1 1 50106 1 0 50107 1 0 50108 1 0 M END 3D SDF for NP0015786 (Aldgamycin O)Mrv1652307042107123D 108110 0 0 0 0 999 V2000 7.7595 -0.4421 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -0.6494 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 0.0986 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8123 -0.8132 0.4103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5165 -0.3175 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.1520 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2929 -0.5043 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4188 0.8152 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 1.9510 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.0865 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.8941 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.5156 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.3985 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 2.2963 0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0484 3.6819 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 2.4958 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 1.5859 0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1862 0.9742 -0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7902 1.9525 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.2651 -1.0066 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1283 -0.0326 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -0.0940 -0.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9949 1.1295 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 1.5646 0.2729 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7556 2.4880 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1472 0.4516 1.1343 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5303 -0.6667 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3046 -0.1224 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3324 -1.7233 0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7639 -2.8098 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4525 -1.1336 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 -1.2255 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5463 -2.1306 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -1.4665 -0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8978 -2.0844 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -2.4501 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -3.2994 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -3.3438 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -4.4969 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -2.2767 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.3459 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2378 -2.0010 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -1.1560 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 -1.1904 1.9890 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6286 -1.4937 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 0.1184 1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4354 -0.1547 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 1.0028 0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0930 2.0604 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 3.2789 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5537 -1.0978 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 0.5890 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -0.7945 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 0.7486 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -1.7829 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -1.2539 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -2.1432 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.5139 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 0.8242 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 2.8521 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.4143 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 2.0232 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 4.0567 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 4.3678 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 3.5962 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 3.4263 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 0.8434 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.3271 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.7078 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 2.3595 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 2.7356 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 1.4108 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.4520 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -0.3313 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4953 2.1709 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 3.1724 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 3.1784 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 1.9763 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 0.7975 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.1405 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1585 -0.5401 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7105 -2.1240 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -3.6220 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8481 -2.4239 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7350 -3.2635 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 -0.3306 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -1.7989 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -1.7896 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -1.1029 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -2.8485 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -1.2579 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -2.4809 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -2.4447 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -3.9989 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -0.7000 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -2.5502 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -1.2587 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -2.7888 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9964 -2.0504 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 -1.3670 3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -2.5732 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 -0.8971 4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 0.6608 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1533 -0.1003 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 1.4007 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 4.0687 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 3.4067 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.4276 0.3238 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 6 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 4 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 3 1 0 0 0 0 41 7 1 0 0 0 0 32 22 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 6 0 0 0 4 55 1 6 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 58 1 1 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 6 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 20 73 1 6 0 0 0 22 74 1 6 0 0 0 24 75 1 6 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 1 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 1 0 0 0 33 88 1 0 0 0 0 34 89 1 1 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 41 95 1 6 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 44 99 1 6 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 1 0 0 0 47104 1 0 0 0 0 48105 1 1 0 0 0 50106 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 M END > <DATABASE_ID> NP0015786 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H58O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10-15,19-25,28-34,37,40-43H,16-18H2,1-9H3/b12-10-,13-11-,15-14-/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1 > <INCHI_KEY> LCBAETZENJVODC-QAFJIFMUSA-N > <FORMULA> C36H58O14 > <MOLECULAR_WEIGHT> 714.846 > <EXACT_MASS> 714.382656548 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 75.64362631451657 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,5S,6S,7S,9S,11Z,13Z,15R,16R)-6-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-9-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione > <ALOGPS_LOGP> 1.76 > <JCHEM_LOGP> 2.1979386603333344 > <ALOGPS_LOGS> -3.75 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.853509318235922 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.029776211664803 > <JCHEM_PKA_STRONGEST_BASIC> -3.1649619542128296 > <JCHEM_POLAR_SURFACE_AREA> 199.89999999999998 > <JCHEM_REFRACTIVITY> 183.14740000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.26e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,5S,6S,7S,9S,11Z,13Z,15R,16R)-6-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-9-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015786 (Aldgamycin O)RDKit 3D 108110 0 0 0 0 0 0 0 0999 V2000 7.7595 -0.4421 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -0.6494 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 0.0986 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8123 -0.8132 0.4103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5165 -0.3175 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.1520 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.5043 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4188 0.8152 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 1.9510 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.0865 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.8941 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 1.5156 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.3985 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 2.2963 0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0484 3.6819 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 2.4958 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 1.5859 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 0.9742 -0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7902 1.9525 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.2651 -1.0066 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1283 -0.0326 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -0.0940 -0.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9949 1.1295 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 1.5646 0.2729 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7556 2.4880 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1472 0.4516 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5303 -0.6667 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3046 -0.1224 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3324 -1.7233 0.9096 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7639 -2.8098 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4525 -1.1336 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 -1.2255 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5463 -2.1306 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -1.4665 -0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8978 -2.0844 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -2.4501 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -3.2994 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -3.3438 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -4.4969 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -2.2767 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.3459 -1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2378 -2.0010 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -1.1560 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 -1.1904 1.9890 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6286 -1.4937 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 0.1184 1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4354 -0.1547 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 1.0028 0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0930 2.0604 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 3.2789 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5537 -1.0978 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 0.5890 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 -0.7945 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 0.7486 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -1.7829 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -1.2539 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -2.1432 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.5139 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 0.8242 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 2.8521 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.4143 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 2.0232 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 4.0567 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 4.3678 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 3.5962 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 3.4263 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 0.8434 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.3271 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 0.7078 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 2.3595 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 2.7356 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 1.4108 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -0.4520 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -0.3313 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4953 2.1709 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 3.1724 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 3.1784 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 1.9763 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 0.7975 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 0.1405 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1585 -0.5401 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7105 -2.1240 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -3.6220 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8481 -2.4239 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7350 -3.2635 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 -0.3306 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -1.7989 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -1.7896 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -1.1029 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -2.8485 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -1.2579 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -2.4809 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -2.4447 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -3.9989 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -0.7000 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -2.5502 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -1.2587 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -2.7888 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9964 -2.0504 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 -1.3670 3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -2.5732 3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 -0.8971 4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 0.6608 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1533 -0.1003 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 1.4007 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 4.0687 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 3.4067 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.4276 0.3238 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 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 6 14 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 29 31 1 0 27 32 1 0 32 33 1 0 20 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 4 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 48 3 1 0 41 7 1 0 32 22 1 0 1 51 1 0 1 52 1 0 1 53 1 0 3 54 1 6 4 55 1 6 6 56 1 0 6 57 1 0 7 58 1 1 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 15 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 17 67 1 0 17 68 1 0 18 69 1 6 19 70 1 0 19 71 1 0 19 72 1 0 20 73 1 6 22 74 1 6 24 75 1 6 25 76 1 0 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 28 81 1 0 29 82 1 1 30 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 32 87 1 1 33 88 1 0 34 89 1 1 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 37 94 1 0 41 95 1 6 42 96 1 0 42 97 1 0 42 98 1 0 44 99 1 6 45100 1 0 45101 1 0 45102 1 0 46103 1 1 47104 1 0 48105 1 1 50106 1 0 50107 1 0 50108 1 0 M END PDB for NP0015786 (Aldgamycin O)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 7.760 -0.442 -2.295 0.00 0.00 C+0 HETATM 2 O UNK 0 7.738 -0.649 -0.920 0.00 0.00 O+0 HETATM 3 C UNK 0 6.799 0.099 -0.265 0.00 0.00 C+0 HETATM 4 C UNK 0 5.812 -0.813 0.410 0.00 0.00 C+0 HETATM 5 O UNK 0 4.516 -0.318 0.322 0.00 0.00 O+0 HETATM 6 C UNK 0 3.680 -1.152 -0.417 0.00 0.00 C+0 HETATM 7 C UNK 0 2.293 -0.504 -0.439 0.00 0.00 C+0 HETATM 8 C UNK 0 2.419 0.815 -1.074 0.00 0.00 C+0 HETATM 9 C UNK 0 2.513 1.951 -0.401 0.00 0.00 C+0 HETATM 10 C UNK 0 2.507 2.087 1.031 0.00 0.00 C+0 HETATM 11 C UNK 0 1.470 1.894 1.821 0.00 0.00 C+0 HETATM 12 C UNK 0 0.133 1.516 1.410 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.306 0.399 1.869 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.757 2.296 0.523 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.048 3.682 1.081 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.266 2.496 -0.753 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.096 1.586 0.383 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.186 0.974 -0.984 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.790 1.952 -1.998 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.055 -0.265 -1.007 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.128 -0.033 -0.172 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.370 -0.094 -0.827 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.995 1.129 -0.873 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.593 1.565 0.273 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.756 2.488 1.114 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.147 0.452 1.134 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.530 -0.667 0.180 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.305 -0.122 -0.825 0.00 0.00 O+0 HETATM 29 C UNK 0 -8.332 -1.723 0.910 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.764 -2.810 -0.051 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.453 -1.134 1.445 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.225 -1.226 -0.356 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.546 -2.131 -1.365 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.244 -1.466 -0.586 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.898 -2.084 0.662 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.176 -2.450 -1.680 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.170 -3.299 -1.807 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.044 -3.344 -0.887 0.00 0.00 C+0 HETATM 39 O UNK 0 0.248 -4.497 -0.391 0.00 0.00 O+0 HETATM 40 O UNK 0 0.730 -2.277 -0.507 0.00 0.00 O+0 HETATM 41 C UNK 0 1.374 -1.346 -1.321 0.00 0.00 C+0 HETATM 42 C UNK 0 2.238 -2.001 -2.407 0.00 0.00 C+0 HETATM 43 O UNK 0 6.133 -1.156 1.709 0.00 0.00 O+0 HETATM 44 C UNK 0 7.484 -1.190 1.989 0.00 0.00 C+0 HETATM 45 C UNK 0 7.629 -1.494 3.467 0.00 0.00 C+0 HETATM 46 C UNK 0 8.175 0.118 1.727 0.00 0.00 C+0 HETATM 47 O UNK 0 9.435 -0.155 1.189 0.00 0.00 O+0 HETATM 48 C UNK 0 7.375 1.003 0.794 0.00 0.00 C+0 HETATM 49 O UNK 0 8.093 2.060 0.307 0.00 0.00 O+0 HETATM 50 C UNK 0 7.539 3.279 0.695 0.00 0.00 C+0 HETATM 51 H UNK 0 8.554 -1.098 -2.709 0.00 0.00 H+0 HETATM 52 H UNK 0 8.012 0.589 -2.576 0.00 0.00 H+0 HETATM 53 H UNK 0 6.801 -0.795 -2.771 0.00 0.00 H+0 HETATM 54 H UNK 0 6.213 0.749 -0.955 0.00 0.00 H+0 HETATM 55 H UNK 0 5.815 -1.783 -0.169 0.00 0.00 H+0 HETATM 56 H UNK 0 4.098 -1.254 -1.422 0.00 0.00 H+0 HETATM 57 H UNK 0 3.666 -2.143 0.060 0.00 0.00 H+0 HETATM 58 H UNK 0 1.956 -0.514 0.595 0.00 0.00 H+0 HETATM 59 H UNK 0 2.432 0.824 -2.164 0.00 0.00 H+0 HETATM 60 H UNK 0 2.629 2.852 -1.029 0.00 0.00 H+0 HETATM 61 H UNK 0 3.445 2.414 1.534 0.00 0.00 H+0 HETATM 62 H UNK 0 1.672 2.023 2.911 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.009 4.057 0.680 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.227 4.368 0.761 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.093 3.596 2.181 0.00 0.00 H+0 HETATM 66 H UNK 0 0.030 3.426 -0.918 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.243 0.843 1.195 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.902 2.327 0.499 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.190 0.708 -1.351 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.993 2.360 -2.660 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.379 2.736 -1.513 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.488 1.411 -2.697 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.448 -0.452 -2.031 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.111 -0.331 -1.904 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.495 2.171 -0.041 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.146 3.172 0.473 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.418 3.178 1.708 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.076 1.976 1.800 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.028 0.798 1.738 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.379 0.141 1.844 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.159 -0.540 -1.715 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.710 -2.124 1.732 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.008 -3.622 -0.038 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.848 -2.424 -1.078 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.735 -3.264 0.258 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.761 -0.331 0.948 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.772 -1.799 0.477 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.101 -1.790 -2.188 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.264 -1.103 -0.227 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.622 -2.849 0.318 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.419 -1.258 1.175 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.130 -2.481 1.329 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.006 -2.445 -2.392 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.220 -3.999 -2.661 0.00 0.00 H+0 HETATM 95 H UNK 0 0.665 -0.700 -1.893 0.00 0.00 H+0 HETATM 96 H UNK 0 1.561 -2.550 -3.117 0.00 0.00 H+0 HETATM 97 H UNK 0 2.788 -1.259 -2.982 0.00 0.00 H+0 HETATM 98 H UNK 0 2.860 -2.789 -1.935 0.00 0.00 H+0 HETATM 99 H UNK 0 7.996 -2.050 1.464 0.00 0.00 H+0 HETATM 100 H UNK 0 8.688 -1.367 3.815 0.00 0.00 H+0 HETATM 101 H UNK 0 7.380 -2.573 3.679 0.00 0.00 H+0 HETATM 102 H UNK 0 6.922 -0.897 4.079 0.00 0.00 H+0 HETATM 103 H UNK 0 8.329 0.661 2.681 0.00 0.00 H+0 HETATM 104 H UNK 0 10.153 -0.100 1.847 0.00 0.00 H+0 HETATM 105 H UNK 0 6.518 1.401 1.384 0.00 0.00 H+0 HETATM 106 H UNK 0 8.174 4.069 0.265 0.00 0.00 H+0 HETATM 107 H UNK 0 7.601 3.407 1.813 0.00 0.00 H+0 HETATM 108 H UNK 0 6.512 3.428 0.324 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 CONECT 3 2 4 48 54 CONECT 4 3 5 43 55 CONECT 5 4 6 CONECT 6 5 7 56 57 CONECT 7 6 8 41 58 CONECT 8 7 9 59 CONECT 9 8 10 60 CONECT 10 9 11 61 CONECT 11 10 12 62 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 17 CONECT 15 14 63 64 65 CONECT 16 14 66 CONECT 17 14 18 67 68 CONECT 18 17 19 20 69 CONECT 19 18 70 71 72 CONECT 20 18 21 34 73 CONECT 21 20 22 CONECT 22 21 23 32 74 CONECT 23 22 24 CONECT 24 23 25 26 75 CONECT 25 24 76 77 78 CONECT 26 24 27 79 80 CONECT 27 26 28 29 32 CONECT 28 27 81 CONECT 29 27 30 31 82 CONECT 30 29 83 84 85 CONECT 31 29 86 CONECT 32 27 33 22 87 CONECT 33 32 88 CONECT 34 20 35 36 89 CONECT 35 34 90 91 92 CONECT 36 34 37 93 CONECT 37 36 38 94 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 7 95 CONECT 42 41 96 97 98 CONECT 43 4 44 CONECT 44 43 45 46 99 CONECT 45 44 100 101 102 CONECT 46 44 47 48 103 CONECT 47 46 104 CONECT 48 46 49 3 105 CONECT 49 48 50 CONECT 50 49 106 107 108 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 3 CONECT 55 4 CONECT 56 6 CONECT 57 6 CONECT 58 7 CONECT 59 8 CONECT 60 9 CONECT 61 10 CONECT 62 11 CONECT 63 15 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 17 CONECT 68 17 CONECT 69 18 CONECT 70 19 CONECT 71 19 CONECT 72 19 CONECT 73 20 CONECT 74 22 CONECT 75 24 CONECT 76 25 CONECT 77 25 CONECT 78 25 CONECT 79 26 CONECT 80 26 CONECT 81 28 CONECT 82 29 CONECT 83 30 CONECT 84 30 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 35 CONECT 92 35 CONECT 93 36 CONECT 94 37 CONECT 95 41 CONECT 96 42 CONECT 97 42 CONECT 98 42 CONECT 99 44 CONECT 100 45 CONECT 101 45 CONECT 102 45 CONECT 103 46 CONECT 104 47 CONECT 105 48 CONECT 106 50 CONECT 107 50 CONECT 108 50 MASTER 0 0 0 0 0 0 0 0 108 0 220 0 END SMILES for NP0015786 (Aldgamycin O)[H]O[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0015786 (Aldgamycin O)InChI=1S/C36H58O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10-15,19-25,28-34,37,40-43H,16-18H2,1-9H3/b12-10-,13-11-,15-14-/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1 3D Structure for NP0015786 (Aldgamycin O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H58O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.8460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.38266 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,5S,6S,7S,9S,11Z,13Z,15R,16R)-6-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-9-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,5S,6S,7S,9S,11Z,13Z,15R,16R)-6-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-9-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2\C=C/C=C\C(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)\C=C/C(=O)O[C@@H]2C)[C@@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H58O14/c1-19-14-15-27(39)48-22(4)25(18-46-33-31(45-9)30(44-8)28(40)23(5)49-33)12-10-11-13-26(38)35(7,42)16-20(2)29(19)50-34-32(41)36(43,24(6)37)17-21(3)47-34/h10-15,19-25,28-34,37,40-43H,16-18H2,1-9H3/b12-10-,13-11-,15-14-/t19-,20-,21+,22+,23+,24-,25+,28+,29+,30+,31+,32-,33+,34-,35-,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LCBAETZENJVODC-QAFJIFMUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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