Showing NP-Card for Fusicomycin B (NP0016182)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:13:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:21:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fusicomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fusicomycin B is found in Streptomyces violascens. It was first documented in 2017 (PMID: 28206772). Based on a literature review very few articles have been published on (2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016182 (Fusicomycin B)Mrv1652307042107133D 104107 0 0 0 0 999 V2000 9.9988 -1.0280 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 -2.0994 -1.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6735 -1.9061 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0839 -0.5721 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 0.3957 -2.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -0.4981 -1.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1374 -1.1900 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.8075 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1339 0.4980 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 1.4889 -0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7557 1.7792 -1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.0510 0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5385 0.7756 2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1642 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.7045 -0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.7349 1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -1.8852 0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4810 -2.3224 1.4926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 -2.6201 2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -1.3875 1.7451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1642 -0.0978 2.4187 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4766 0.6841 2.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8312 0.4382 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9896 1.3591 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 0.6788 0.7169 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9258 0.4380 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6356 -0.8740 -0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0208 -0.6543 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9151 -0.5193 -2.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3228 0.7468 -0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0001 1.4230 -0.9731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9511 2.7134 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7722 3.4263 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 -1.9929 -1.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2510 -3.2733 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 -2.2449 -2.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -1.9210 -1.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7286 -1.9133 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -0.9952 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 2.7320 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7654 3.8535 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 2.3810 1.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9083 1.9577 -0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3733 2.0154 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0271 -1.0319 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 -0.0452 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9930 -1.2443 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -2.0595 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4261 -3.0773 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8570 -2.0199 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 -2.7373 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.1670 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -0.8512 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -0.9694 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -2.3027 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 1.0490 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 1.0077 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 1.9265 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.1402 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 1.6778 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 0.1345 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -1.8266 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -2.7121 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -3.2893 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -3.2769 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.6676 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -3.1220 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -1.8886 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4901 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -0.2643 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 1.7311 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 0.2273 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8441 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 2.1979 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 1.7112 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 1.7111 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 0.0118 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 0.5242 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.1408 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7496 -1.3944 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8175 -0.5340 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1528 1.2158 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5004 0.6172 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 1.6304 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7555 3.3622 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 2.6542 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 4.4016 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 -3.1629 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -4.1601 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 -3.3535 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -2.9582 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -1.0801 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 -2.8357 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -2.8670 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 3.0456 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 3.5033 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 4.4859 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.5060 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 3.2932 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.5866 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 2.8589 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 1.1196 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 2.7188 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 2.6111 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 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 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 6 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 10 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 43 44 1 0 0 0 0 43 8 1 0 0 0 0 39 20 1 0 0 0 0 39 23 1 0 0 0 0 31 26 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 6 52 1 6 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 6 0 0 0 11 57 1 0 0 0 0 12 58 1 1 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 6 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 6 0 0 0 27 79 1 1 0 0 0 28 80 1 6 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 6 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 40 95 1 1 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 43101 1 6 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 M END 3D MOL for NP0016182 (Fusicomycin B)RDKit 3D 104107 0 0 0 0 0 0 0 0999 V2000 9.9988 -1.0280 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 -2.0994 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -1.9061 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -0.5721 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 0.3957 -2.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -0.4981 -1.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1374 -1.1900 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.8075 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1339 0.4980 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 1.4889 -0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7557 1.7792 -1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.0510 0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5385 0.7756 2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1642 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.7045 -0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.7349 1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -1.8852 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -2.3224 1.4926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 -2.6201 2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -1.3875 1.7451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1642 -0.0978 2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 0.6841 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 0.4382 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9896 1.3591 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 0.6788 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 0.4380 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6356 -0.8740 -0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0208 -0.6543 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9151 -0.5193 -2.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3228 0.7468 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0001 1.4230 -0.9731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9511 2.7134 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 3.4263 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 -1.9929 -1.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2510 -3.2733 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 -2.2449 -2.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -1.9210 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -1.9133 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -0.9952 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 2.7320 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7654 3.8535 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 2.3810 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 1.9577 -0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3733 2.0154 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0271 -1.0319 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 -0.0452 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9930 -1.2443 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -2.0595 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4261 -3.0773 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8570 -2.0199 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 -2.7373 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.1670 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -0.8512 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -0.9694 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -2.3027 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 1.0490 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 1.0077 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 1.9265 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.1402 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 1.6778 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 0.1345 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -1.8266 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -2.7121 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -3.2893 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -3.2769 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.6676 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -3.1220 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -1.8886 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4901 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -0.2643 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 1.7311 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 0.2273 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8441 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 2.1979 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 1.7112 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 1.7111 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 0.0118 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 0.5242 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.1408 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7496 -1.3944 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8175 -0.5340 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1528 1.2158 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5004 0.6172 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 1.6304 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7555 3.3622 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 2.6542 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 4.4016 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 -3.1629 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -4.1601 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 -3.3535 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -2.9582 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -1.0801 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 -2.8357 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -2.8670 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 3.0456 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 3.5033 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 4.4859 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.5060 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 3.2932 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.5866 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 2.8589 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 1.1196 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 2.7188 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 2.6111 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 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 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 27 34 1 0 34 35 1 0 34 36 1 6 34 37 1 0 37 38 1 0 38 39 2 0 10 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 43 8 1 0 39 20 1 0 39 23 1 0 31 26 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 6 52 1 6 7 53 1 0 7 54 1 0 7 55 1 0 8 56 1 6 11 57 1 0 12 58 1 1 13 59 1 0 13 60 1 0 13 61 1 0 17 62 1 0 17 63 1 0 18 64 1 6 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 1 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 24 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 6 27 79 1 1 28 80 1 6 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 6 32 85 1 0 32 86 1 0 33 87 1 0 35 88 1 0 35 89 1 0 35 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 40 95 1 1 41 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 42100 1 0 43101 1 6 44102 1 0 44103 1 0 44104 1 0 M END 3D SDF for NP0016182 (Fusicomycin B)Mrv1652307042107133D 104107 0 0 0 0 999 V2000 9.9988 -1.0280 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 -2.0994 -1.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6735 -1.9061 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0839 -0.5721 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 0.3957 -2.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -0.4981 -1.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1374 -1.1900 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.8075 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1339 0.4980 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 1.4889 -0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7557 1.7792 -1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.0510 0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5385 0.7756 2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1642 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.7045 -0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.7349 1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -1.8852 0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4810 -2.3224 1.4926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 -2.6201 2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -1.3875 1.7451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1642 -0.0978 2.4187 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4766 0.6841 2.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8312 0.4382 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9896 1.3591 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 0.6788 0.7169 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9258 0.4380 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6356 -0.8740 -0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0208 -0.6543 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9151 -0.5193 -2.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3228 0.7468 -0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0001 1.4230 -0.9731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9511 2.7134 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7722 3.4263 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 -1.9929 -1.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2510 -3.2733 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 -2.2449 -2.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -1.9210 -1.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7286 -1.9133 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -0.9952 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 2.7320 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7654 3.8535 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 2.3810 1.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9083 1.9577 -0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3733 2.0154 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0271 -1.0319 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 -0.0452 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9930 -1.2443 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -2.0595 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4261 -3.0773 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8570 -2.0199 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 -2.7373 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.1670 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -0.8512 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -0.9694 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -2.3027 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 1.0490 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 1.0077 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 1.9265 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.1402 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 1.6778 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 0.1345 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -1.8266 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -2.7121 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -3.2893 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -3.2769 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.6676 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -3.1220 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -1.8886 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4901 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -0.2643 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 1.7311 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 0.2273 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8441 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 2.1979 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 1.7112 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 1.7111 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 0.0118 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 0.5242 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.1408 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7496 -1.3944 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8175 -0.5340 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1528 1.2158 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5004 0.6172 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 1.6304 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7555 3.3622 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 2.6542 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 4.4016 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 -3.1629 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -4.1601 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 -3.3535 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -2.9582 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -1.0801 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 -2.8357 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -2.8670 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 3.0456 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 3.5033 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 4.4859 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.5060 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 3.2932 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.5866 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 2.8589 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 1.1196 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 2.7188 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 2.6111 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 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 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 6 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 10 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 43 44 1 0 0 0 0 43 8 1 0 0 0 0 39 20 1 0 0 0 0 39 23 1 0 0 0 0 31 26 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 6 52 1 6 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 56 1 6 0 0 0 11 57 1 0 0 0 0 12 58 1 1 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 6 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 1 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 6 0 0 0 27 79 1 1 0 0 0 28 80 1 6 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 6 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 40 95 1 1 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 43101 1 6 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 M END > <DATABASE_ID> NP0016182 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])[C@]1([H])C([H])([H])[C@@]1(\C(=C([H])/C([H])([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])([C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H60O8/c1-9-10-29(38)23(5)32-20(2)15-22(4)36(42,44-32)24(6)33(40)43-19-21(3)26-11-13-34(7)17-27-25(18-37)16-30(39)31(27)35(8,41)14-12-28(26)34/h12,20-27,30-32,37,39,41-42H,9-11,13-19H2,1-8H3/b28-12-/t20-,21-,22-,23-,24-,25+,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1 > <INCHI_KEY> ONAHYSQENLUUJC-ZEIDDWKVSA-N > <FORMULA> C36H60O8 > <MOLECULAR_WEIGHT> 620.868 > <EXACT_MASS> 620.428818892 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 71.24812136164715 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(1R,3R,6R,7Z,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate > <ALOGPS_LOGP> 4.41 > <JCHEM_LOGP> 4.951131510666666 > <ALOGPS_LOGS> -5.23 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.384700010006512 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.41462871808058 > <JCHEM_PKA_STRONGEST_BASIC> -2.598660783390037 > <JCHEM_POLAR_SURFACE_AREA> 133.52 > <JCHEM_REFRACTIVITY> 170.64110000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.61e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(1R,3R,6R,7Z,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016182 (Fusicomycin B)RDKit 3D 104107 0 0 0 0 0 0 0 0999 V2000 9.9988 -1.0280 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 -2.0994 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -1.9061 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -0.5721 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 0.3957 -2.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -0.4981 -1.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1374 -1.1900 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.8075 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1339 0.4980 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 1.4889 -0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7557 1.7792 -1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.0510 0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5385 0.7756 2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1642 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.7045 -0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.7349 1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -1.8852 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -2.3224 1.4926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 -2.6201 2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -1.3875 1.7451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1642 -0.0978 2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 0.6841 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 0.4382 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9896 1.3591 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 0.6788 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 0.4380 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6356 -0.8740 -0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0208 -0.6543 -1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9151 -0.5193 -2.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3228 0.7468 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0001 1.4230 -0.9731 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9511 2.7134 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 3.4263 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 -1.9929 -1.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2510 -3.2733 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 -2.2449 -2.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -1.9210 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -1.9133 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -0.9952 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 2.7320 0.6211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7654 3.8535 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 2.3810 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 1.9577 -0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3733 2.0154 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0271 -1.0319 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 -0.0452 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9930 -1.2443 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -2.0595 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4261 -3.0773 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8570 -2.0199 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 -2.7373 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.1670 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -0.8512 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -0.9694 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 -2.3027 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 1.0490 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 1.0077 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 1.9265 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.1402 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 1.6778 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 0.1345 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -1.8266 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -2.7121 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -3.2893 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -3.2769 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.6676 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -3.1220 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -1.8886 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4901 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -0.2643 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 1.7311 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 0.2273 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8441 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 2.1979 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 1.7112 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 1.7111 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 0.0118 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 0.5242 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.1408 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7496 -1.3944 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8175 -0.5340 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1528 1.2158 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5004 0.6172 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 1.6304 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7555 3.3622 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 2.6542 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 4.4016 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2712 -3.1629 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -4.1601 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 -3.3535 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -2.9582 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -1.0801 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 -2.8357 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -2.8670 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 3.0456 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 3.5033 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 4.4859 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.5060 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 3.2932 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.5866 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 2.8589 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 1.1196 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 2.7188 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 2.6111 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 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 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 27 34 1 0 34 35 1 0 34 36 1 6 34 37 1 0 37 38 1 0 38 39 2 0 10 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 43 8 1 0 39 20 1 0 39 23 1 0 31 26 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 6 52 1 6 7 53 1 0 7 54 1 0 7 55 1 0 8 56 1 6 11 57 1 0 12 58 1 1 13 59 1 0 13 60 1 0 13 61 1 0 17 62 1 0 17 63 1 0 18 64 1 6 19 65 1 0 19 66 1 0 19 67 1 0 20 68 1 1 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 24 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 6 27 79 1 1 28 80 1 6 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 6 32 85 1 0 32 86 1 0 33 87 1 0 35 88 1 0 35 89 1 0 35 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 40 95 1 1 41 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 42100 1 0 43101 1 6 44102 1 0 44103 1 0 44104 1 0 M END PDB for NP0016182 (Fusicomycin B)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 9.999 -1.028 -1.934 0.00 0.00 C+0 HETATM 2 C UNK 0 8.987 -2.099 -1.516 0.00 0.00 C+0 HETATM 3 C UNK 0 7.673 -1.906 -2.246 0.00 0.00 C+0 HETATM 4 C UNK 0 7.084 -0.572 -1.943 0.00 0.00 C+0 HETATM 5 O UNK 0 7.599 0.396 -2.434 0.00 0.00 O+0 HETATM 6 C UNK 0 5.923 -0.498 -1.081 0.00 0.00 C+0 HETATM 7 C UNK 0 6.137 -1.190 0.271 0.00 0.00 C+0 HETATM 8 C UNK 0 5.237 0.808 -0.919 0.00 0.00 C+0 HETATM 9 O UNK 0 4.134 0.498 -0.050 0.00 0.00 O+0 HETATM 10 C UNK 0 3.192 1.489 -0.018 0.00 0.00 C+0 HETATM 11 O UNK 0 2.756 1.779 -1.283 0.00 0.00 O+0 HETATM 12 C UNK 0 2.072 1.051 0.869 0.00 0.00 C+0 HETATM 13 C UNK 0 2.539 0.776 2.285 0.00 0.00 C+0 HETATM 14 C UNK 0 1.361 -0.164 0.398 0.00 0.00 C+0 HETATM 15 O UNK 0 1.746 -0.705 -0.668 0.00 0.00 O+0 HETATM 16 O UNK 0 0.310 -0.735 1.052 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.374 -1.885 0.609 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.481 -2.322 1.493 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.840 -2.620 2.866 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.588 -1.387 1.745 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.164 -0.098 2.419 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.477 0.684 2.288 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.831 0.438 0.811 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.990 1.359 -0.006 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.300 0.679 0.717 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.926 0.438 -0.611 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.636 -0.874 -0.591 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.021 -0.654 -1.216 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.915 -0.519 -2.593 0.00 0.00 O+0 HETATM 30 C UNK 0 -8.323 0.747 -0.674 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.000 1.423 -0.973 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.951 2.713 -0.246 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.772 3.426 -0.434 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.003 -1.993 -1.306 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.251 -3.273 -0.494 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.610 -2.245 -2.558 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.541 -1.921 -1.543 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.729 -1.913 -0.289 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.450 -0.995 0.625 0.00 0.00 C+0 HETATM 40 C UNK 0 3.812 2.732 0.621 0.00 0.00 C+0 HETATM 41 C UNK 0 3.765 3.853 -0.363 0.00 0.00 C+0 HETATM 42 C UNK 0 5.233 2.381 1.007 0.00 0.00 C+0 HETATM 43 C UNK 0 5.908 1.958 -0.329 0.00 0.00 C+0 HETATM 44 C UNK 0 7.373 2.015 -0.174 0.00 0.00 C+0 HETATM 45 H UNK 0 10.027 -1.032 -3.035 0.00 0.00 H+0 HETATM 46 H UNK 0 9.692 -0.045 -1.528 0.00 0.00 H+0 HETATM 47 H UNK 0 10.993 -1.244 -1.497 0.00 0.00 H+0 HETATM 48 H UNK 0 8.869 -2.059 -0.424 0.00 0.00 H+0 HETATM 49 H UNK 0 9.426 -3.077 -1.767 0.00 0.00 H+0 HETATM 50 H UNK 0 7.857 -2.020 -3.338 0.00 0.00 H+0 HETATM 51 H UNK 0 7.013 -2.737 -1.956 0.00 0.00 H+0 HETATM 52 H UNK 0 5.138 -1.167 -1.574 0.00 0.00 H+0 HETATM 53 H UNK 0 5.269 -0.851 0.896 0.00 0.00 H+0 HETATM 54 H UNK 0 7.082 -0.969 0.744 0.00 0.00 H+0 HETATM 55 H UNK 0 5.976 -2.303 0.147 0.00 0.00 H+0 HETATM 56 H UNK 0 4.726 1.049 -1.891 0.00 0.00 H+0 HETATM 57 H UNK 0 2.712 1.008 -1.871 0.00 0.00 H+0 HETATM 58 H UNK 0 1.357 1.927 0.939 0.00 0.00 H+0 HETATM 59 H UNK 0 3.452 0.140 2.265 0.00 0.00 H+0 HETATM 60 H UNK 0 2.636 1.678 2.902 0.00 0.00 H+0 HETATM 61 H UNK 0 1.764 0.135 2.803 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.655 -1.827 -0.462 0.00 0.00 H+0 HETATM 63 H UNK 0 0.400 -2.712 0.641 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.853 -3.289 1.129 0.00 0.00 H+0 HETATM 65 H UNK 0 0.021 -3.277 2.646 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.464 -1.668 3.251 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.551 -3.122 3.530 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.269 -1.889 2.497 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.429 0.490 1.878 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.963 -0.264 3.488 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.260 1.731 2.492 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.245 0.227 2.939 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.095 0.844 -0.408 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.619 2.198 0.617 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.574 1.711 -0.877 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.477 1.711 1.126 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.783 0.012 1.493 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.142 0.524 -1.380 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.867 -1.141 0.483 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.750 -1.394 -0.889 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.818 -0.534 -2.977 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.153 1.216 -1.219 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.500 0.617 0.406 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.992 1.630 -2.059 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.755 3.362 -0.706 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.260 2.654 0.828 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.894 4.402 -0.309 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.271 -3.163 -0.062 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.239 -4.160 -1.147 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.548 -3.353 0.351 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.287 -2.958 -2.507 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.238 -1.080 -2.229 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.247 -2.836 -2.106 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.282 -2.867 -0.091 0.00 0.00 H+0 HETATM 95 H UNK 0 3.292 3.046 1.532 0.00 0.00 H+0 HETATM 96 H UNK 0 3.627 3.503 -1.398 0.00 0.00 H+0 HETATM 97 H UNK 0 2.857 4.486 -0.142 0.00 0.00 H+0 HETATM 98 H UNK 0 4.639 4.506 -0.316 0.00 0.00 H+0 HETATM 99 H UNK 0 5.744 3.293 1.359 0.00 0.00 H+0 HETATM 100 H UNK 0 5.291 1.587 1.746 0.00 0.00 H+0 HETATM 101 H UNK 0 5.640 2.859 -0.987 0.00 0.00 H+0 HETATM 102 H UNK 0 7.907 1.120 0.118 0.00 0.00 H+0 HETATM 103 H UNK 0 7.551 2.719 0.720 0.00 0.00 H+0 HETATM 104 H UNK 0 7.849 2.611 -0.996 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 50 51 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 52 CONECT 7 6 53 54 55 CONECT 8 6 9 43 56 CONECT 9 8 10 CONECT 10 9 11 12 40 CONECT 11 10 57 CONECT 12 10 13 14 58 CONECT 13 12 59 60 61 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 62 63 CONECT 18 17 19 20 64 CONECT 19 18 65 66 67 CONECT 20 18 21 39 68 CONECT 21 20 22 69 70 CONECT 22 21 23 71 72 CONECT 23 22 24 25 39 CONECT 24 23 73 74 75 CONECT 25 23 26 76 77 CONECT 26 25 27 31 78 CONECT 27 26 28 34 79 CONECT 28 27 29 30 80 CONECT 29 28 81 CONECT 30 28 31 82 83 CONECT 31 30 32 26 84 CONECT 32 31 33 85 86 CONECT 33 32 87 CONECT 34 27 35 36 37 CONECT 35 34 88 89 90 CONECT 36 34 91 CONECT 37 34 38 92 93 CONECT 38 37 39 94 CONECT 39 38 20 23 CONECT 40 10 41 42 95 CONECT 41 40 96 97 98 CONECT 42 40 43 99 100 CONECT 43 42 44 8 101 CONECT 44 43 102 103 104 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 6 CONECT 53 7 CONECT 54 7 CONECT 55 7 CONECT 56 8 CONECT 57 11 CONECT 58 12 CONECT 59 13 CONECT 60 13 CONECT 61 13 CONECT 62 17 CONECT 63 17 CONECT 64 18 CONECT 65 19 CONECT 66 19 CONECT 67 19 CONECT 68 20 CONECT 69 21 CONECT 70 21 CONECT 71 22 CONECT 72 22 CONECT 73 24 CONECT 74 24 CONECT 75 24 CONECT 76 25 CONECT 77 25 CONECT 78 26 CONECT 79 27 CONECT 80 28 CONECT 81 29 CONECT 82 30 CONECT 83 30 CONECT 84 31 CONECT 85 32 CONECT 86 32 CONECT 87 33 CONECT 88 35 CONECT 89 35 CONECT 90 35 CONECT 91 36 CONECT 92 37 CONECT 93 37 CONECT 94 38 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 41 CONECT 99 42 CONECT 100 42 CONECT 101 43 CONECT 102 44 CONECT 103 44 CONECT 104 44 MASTER 0 0 0 0 0 0 0 0 104 0 214 0 END SMILES for NP0016182 (Fusicomycin B)[H]OC([H])([H])[C@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])[C@]1([H])C([H])([H])[C@@]1(\C(=C([H])/C([H])([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])([C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0016182 (Fusicomycin B)InChI=1S/C36H60O8/c1-9-10-29(38)23(5)32-20(2)15-22(4)36(42,44-32)24(6)33(40)43-19-21(3)26-11-13-34(7)17-27-25(18-37)16-30(39)31(27)35(8,41)14-12-28(26)34/h12,20-27,30-32,37,39,41-42H,9-11,13-19H2,1-8H3/b28-12-/t20-,21-,22-,23-,24-,25+,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1 3D Structure for NP0016182 (Fusicomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H60O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 620.8680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 620.42882 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(1R,3R,6R,7Z,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(1R,3R,6R,7Z,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCC(=O)[C@@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)OC[C@@H](C)[C@H]2CC[C@]3(C)C[C@@H]4[C@H](CO)C[C@@H](O)[C@H]4[C@@](C)(O)C\C=C2/3)[C@H](C)C[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H60O8/c1-9-10-29(38)23(5)32-20(2)15-22(4)36(42,44-32)24(6)33(40)43-19-21(3)26-11-13-34(7)17-27-25(18-37)16-30(39)31(27)35(8,41)14-12-28(26)34/h12,20-27,30-32,37,39,41-42H,9-11,13-19H2,1-8H3/b28-12-/t20-,21-,22-,23-,24-,25+,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ONAHYSQENLUUJC-ZEIDDWKVSA-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 | NPA022220 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 132576274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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