Showing NP-Card for Pleurocin B (NP0016942)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:47:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:24:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pleurocin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pleurocin B is found in Pleurotus eryngii. It was first documented in 2017 (PMID: 28856887). Based on a literature review very few articles have been published on Pleurocin B (PMID: 30615428). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016942 (Pleurocin B)Mrv1652307042107233D 78 82 0 0 0 0 999 V2000 6.7256 -0.6785 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 0.0511 -1.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1529 0.7528 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8712 -0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3141 -1.9044 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -0.1746 0.5794 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7351 0.9162 0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3877 0.8628 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4029 0.5021 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.1000 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1380 0.6270 2.0255 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3551 0.8272 2.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7815 -0.3397 1.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1818 -0.6897 1.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3618 -1.4415 2.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.3839 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 1.3715 2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 0.2460 0.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3813 -0.7085 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 1.6341 1.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5295 1.6840 0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5235 1.0786 -1.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8702 0.8796 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -0.2873 -1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4905 -0.2546 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5073 0.1793 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.1157 -0.8636 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4593 -1.6002 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -2.1671 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1479 -1.2341 -0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0193 -0.0131 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4862 1.1585 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -1.5955 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -0.0476 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.9181 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 0.8491 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 0.0408 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 1.4554 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 1.3502 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.4901 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -2.0909 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -2.8353 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -1.4059 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -0.9947 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.0874 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 1.7624 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 1.4104 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.9195 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 0.7245 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 1.1404 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -0.5731 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.9519 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 1.5069 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -0.1516 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.7996 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 0.7578 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -1.2152 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -0.7865 3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -0.7889 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.2932 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 -1.7036 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 2.3337 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 1.8905 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3656 1.2593 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 2.7665 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 1.7668 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3664 1.7180 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -0.5560 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 -1.0013 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -1.8722 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -2.5173 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -3.0055 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.6955 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -0.9605 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.8072 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 1.5242 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 2.0661 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.8676 -1.7081 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 1 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 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 26 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 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 10 1 0 0 0 0 31 13 1 0 0 0 0 28 14 1 0 0 0 0 25 18 1 0 0 0 0 27 25 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 6 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 6 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 1 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 1 0 0 0 15 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 6 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 27 70 1 6 0 0 0 28 71 1 1 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END 3D MOL for NP0016942 (Pleurocin B)RDKit 3D 78 82 0 0 0 0 0 0 0 0999 V2000 6.7256 -0.6785 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 0.0511 -1.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1529 0.7528 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8712 -0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3141 -1.9044 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -0.1746 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 0.9162 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 0.8628 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4029 0.5021 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.1000 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1380 0.6270 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 0.8272 2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -0.3397 1.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1818 -0.6897 1.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3618 -1.4415 2.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.3839 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 1.3715 2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 0.2460 0.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3813 -0.7085 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 1.6341 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5295 1.6840 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 1.0786 -1.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8702 0.8796 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -0.2873 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -0.2546 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5073 0.1793 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.1157 -0.8636 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4593 -1.6002 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -2.1671 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -1.2341 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.0131 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4862 1.1585 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -1.5955 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -0.0476 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.9181 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 0.8491 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 0.0408 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 1.4554 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 1.3502 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.4901 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -2.0909 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -2.8353 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -1.4059 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -0.9947 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.0874 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 1.7624 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 1.4104 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.9195 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 0.7245 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 1.1404 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -0.5731 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.9519 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 1.5069 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -0.1516 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.7996 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 0.7578 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -1.2152 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -0.7865 3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -0.7889 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.2932 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 -1.7036 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 2.3337 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 1.8905 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3656 1.2593 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 2.7665 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 1.7668 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3664 1.7180 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -0.5560 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 -1.0013 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -1.8722 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -2.5173 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -3.0055 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.6955 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -0.9605 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.8072 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 1.5242 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 2.0661 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.8676 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 6 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 31 10 1 0 31 13 1 0 28 14 1 0 25 18 1 0 27 25 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 6 5 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 6 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 1 11 53 1 0 11 54 1 0 12 55 1 0 12 56 1 0 13 57 1 1 15 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 6 23 67 1 0 24 68 1 0 24 69 1 0 27 70 1 6 28 71 1 1 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 32 76 1 0 32 77 1 0 32 78 1 0 M END 3D SDF for NP0016942 (Pleurocin B)Mrv1652307042107233D 78 82 0 0 0 0 999 V2000 6.7256 -0.6785 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 0.0511 -1.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1529 0.7528 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8712 -0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3141 -1.9044 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -0.1746 0.5794 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7351 0.9162 0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3877 0.8628 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4029 0.5021 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.1000 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1380 0.6270 2.0255 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3551 0.8272 2.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7815 -0.3397 1.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1818 -0.6897 1.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3618 -1.4415 2.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.3839 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 1.3715 2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 0.2460 0.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3813 -0.7085 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 1.6341 1.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5295 1.6840 0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5235 1.0786 -1.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8702 0.8796 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -0.2873 -1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4905 -0.2546 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5073 0.1793 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.1157 -0.8636 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4593 -1.6002 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -2.1671 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1479 -1.2341 -0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0193 -0.0131 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4862 1.1585 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -1.5955 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -0.0476 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.9181 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 0.8491 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 0.0408 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 1.4554 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 1.3502 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.4901 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -2.0909 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -2.8353 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -1.4059 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -0.9947 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.0874 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 1.7624 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 1.4104 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.9195 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 0.7245 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 1.1404 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -0.5731 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.9519 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 1.5069 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -0.1516 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.7996 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 0.7578 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -1.2152 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -0.7865 3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -0.7889 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.2932 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 -1.7036 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 2.3337 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 1.8905 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3656 1.2593 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 2.7665 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 1.7668 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3664 1.7180 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -0.5560 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 -1.0013 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -1.8722 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -2.5173 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -3.0055 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.6955 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -0.9605 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.8072 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 1.5242 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 2.0661 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.8676 -1.7081 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 1 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 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 26 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 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 10 1 0 0 0 0 31 13 1 0 0 0 0 28 14 1 0 0 0 0 25 18 1 0 0 0 0 27 25 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 6 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 6 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 1 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 1 0 0 0 15 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 6 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 27 70 1 6 0 0 0 28 71 1 1 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 M END > <DATABASE_ID> NP0016942 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=O)[C@]3(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]3([H])O[C@]23C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h16-23,29,31H,7-15H2,1-6H3/t17-,18+,19-,20+,21+,22+,23-,25+,26+,27-,28+/m0/s1 > <INCHI_KEY> ORJCVBFQWXNRJY-BNMVFICBSA-N > <FORMULA> C28H46O4 > <MOLECULAR_WEIGHT> 446.672 > <EXACT_MASS> 446.339609961 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 52.843259410264324 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{4,9}.0^{12,16}]octadecan-10-one > <ALOGPS_LOGP> 4.80 > <JCHEM_LOGP> 5.543009227333332 > <ALOGPS_LOGS> -5.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.160876867378395 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.5577759668553 > <JCHEM_PKA_STRONGEST_BASIC> -2.7289121680477013 > <JCHEM_POLAR_SURFACE_AREA> 70.06 > <JCHEM_REFRACTIVITY> 125.67129999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.92e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{4,9}.0^{12,16}]octadecan-10-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016942 (Pleurocin B)RDKit 3D 78 82 0 0 0 0 0 0 0 0999 V2000 6.7256 -0.6785 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 0.0511 -1.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1529 0.7528 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.8712 -0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3141 -1.9044 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -0.1746 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 0.9162 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 0.8628 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4029 0.5021 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.1000 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1380 0.6270 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 0.8272 2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -0.3397 1.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1818 -0.6897 1.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3618 -1.4415 2.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.3839 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 1.3715 2.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 0.2460 0.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3813 -0.7085 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 1.6341 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5295 1.6840 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 1.0786 -1.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8702 0.8796 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -0.2873 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -0.2546 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5073 0.1793 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.1157 -0.8636 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4593 -1.6002 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -2.1671 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -1.2341 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.0131 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4862 1.1585 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -1.5955 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -0.0476 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.9181 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 0.8491 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 0.0408 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 1.4554 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 1.3502 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.4901 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -2.0909 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -2.8353 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -1.4059 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -0.9947 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.0874 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 1.7624 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 1.4104 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.9195 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 0.7245 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 1.1404 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -0.5731 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.9519 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 1.5069 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -0.1516 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.7996 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 0.7578 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -1.2152 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -0.7865 3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -0.7889 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -0.2932 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4613 -1.7036 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 2.3337 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 1.8905 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3656 1.2593 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 2.7665 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 1.7668 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3664 1.7180 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -0.5560 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 -1.0013 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -1.8722 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -2.5173 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -3.0055 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.6955 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -0.9605 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.8072 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 1.5242 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 2.0661 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.8676 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 6 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 31 10 1 0 31 13 1 0 28 14 1 0 25 18 1 0 27 25 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 6 5 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 8 48 1 6 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 1 11 53 1 0 11 54 1 0 12 55 1 0 12 56 1 0 13 57 1 1 15 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 6 23 67 1 0 24 68 1 0 24 69 1 0 27 70 1 6 28 71 1 1 29 72 1 0 29 73 1 0 30 74 1 0 30 75 1 0 32 76 1 0 32 77 1 0 32 78 1 0 M END PDB for NP0016942 (Pleurocin 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 6.726 -0.679 -2.584 0.00 0.00 C+0 HETATM 2 C UNK 0 6.096 0.051 -1.440 0.00 0.00 C+0 HETATM 3 C UNK 0 7.153 0.753 -0.601 0.00 0.00 C+0 HETATM 4 C UNK 0 5.262 -0.871 -0.560 0.00 0.00 C+0 HETATM 5 C UNK 0 6.314 -1.904 -0.074 0.00 0.00 C+0 HETATM 6 C UNK 0 4.658 -0.175 0.579 0.00 0.00 C+0 HETATM 7 C UNK 0 3.735 0.916 0.487 0.00 0.00 C+0 HETATM 8 C UNK 0 2.388 0.863 -0.137 0.00 0.00 C+0 HETATM 9 C UNK 0 2.403 0.502 -1.597 0.00 0.00 C+0 HETATM 10 C UNK 0 1.368 0.100 0.659 0.00 0.00 C+0 HETATM 11 C UNK 0 1.138 0.627 2.026 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.355 0.827 2.141 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.782 -0.340 1.284 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.182 -0.690 1.266 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.362 -1.442 2.500 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.178 0.384 1.468 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.854 1.371 2.074 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.544 0.246 0.937 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.381 -0.709 1.775 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.201 1.634 1.009 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.529 1.684 0.336 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.524 1.079 -1.029 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.870 0.880 -1.400 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.876 -0.287 -1.060 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.490 -0.255 -0.455 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.507 0.179 -1.328 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.498 -1.116 -0.864 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.459 -1.600 0.119 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.234 -2.167 -0.526 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.148 -1.234 -0.839 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.019 -0.013 0.029 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.486 1.159 -0.708 0.00 0.00 C+0 HETATM 33 H UNK 0 6.157 -1.595 -2.769 0.00 0.00 H+0 HETATM 34 H UNK 0 6.707 -0.048 -3.508 0.00 0.00 H+0 HETATM 35 H UNK 0 7.799 -0.918 -2.380 0.00 0.00 H+0 HETATM 36 H UNK 0 5.434 0.849 -1.812 0.00 0.00 H+0 HETATM 37 H UNK 0 7.911 0.041 -0.204 0.00 0.00 H+0 HETATM 38 H UNK 0 7.715 1.455 -1.249 0.00 0.00 H+0 HETATM 39 H UNK 0 6.712 1.350 0.205 0.00 0.00 H+0 HETATM 40 H UNK 0 4.617 -1.490 -1.193 0.00 0.00 H+0 HETATM 41 H UNK 0 7.059 -2.091 -0.873 0.00 0.00 H+0 HETATM 42 H UNK 0 5.802 -2.835 0.257 0.00 0.00 H+0 HETATM 43 H UNK 0 6.847 -1.406 0.760 0.00 0.00 H+0 HETATM 44 H UNK 0 4.183 -0.995 1.225 0.00 0.00 H+0 HETATM 45 H UNK 0 5.525 0.087 1.278 0.00 0.00 H+0 HETATM 46 H UNK 0 4.272 1.762 -0.065 0.00 0.00 H+0 HETATM 47 H UNK 0 3.582 1.410 1.498 0.00 0.00 H+0 HETATM 48 H UNK 0 2.035 1.920 -0.090 0.00 0.00 H+0 HETATM 49 H UNK 0 1.447 0.725 -2.137 0.00 0.00 H+0 HETATM 50 H UNK 0 3.138 1.140 -2.166 0.00 0.00 H+0 HETATM 51 H UNK 0 2.563 -0.573 -1.807 0.00 0.00 H+0 HETATM 52 H UNK 0 1.718 -0.952 0.731 0.00 0.00 H+0 HETATM 53 H UNK 0 1.719 1.507 2.309 0.00 0.00 H+0 HETATM 54 H UNK 0 1.389 -0.152 2.807 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.621 1.800 1.662 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.726 0.758 3.173 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.197 -1.215 1.718 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.290 -0.787 3.238 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.009 -0.789 2.806 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.408 -0.293 1.832 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.461 -1.704 1.286 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.516 2.334 0.508 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.297 1.891 2.076 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.366 1.259 0.928 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.783 2.767 0.209 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.107 1.767 -1.798 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.366 1.718 -1.457 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.760 -0.556 -2.141 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.543 -1.001 -0.544 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.674 -1.872 -1.672 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.981 -2.517 0.552 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.835 -3.006 0.120 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.572 -2.696 -1.456 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.230 -0.961 -1.932 0.00 0.00 H+0 HETATM 75 H UNK 0 0.826 -1.807 -0.778 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.436 1.524 -0.205 0.00 0.00 H+0 HETATM 77 H UNK 0 0.138 2.066 -0.718 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.878 0.868 -1.708 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 4 36 CONECT 3 2 37 38 39 CONECT 4 2 5 6 40 CONECT 5 4 41 42 43 CONECT 6 4 7 44 45 CONECT 7 6 8 46 47 CONECT 8 7 9 10 48 CONECT 9 8 49 50 51 CONECT 10 8 11 31 52 CONECT 11 10 12 53 54 CONECT 12 11 13 55 56 CONECT 13 12 14 31 57 CONECT 14 13 15 16 28 CONECT 15 14 58 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 20 25 CONECT 19 18 59 60 61 CONECT 20 18 21 62 63 CONECT 21 20 22 64 65 CONECT 22 21 23 24 66 CONECT 23 22 67 CONECT 24 22 25 68 69 CONECT 25 24 26 18 27 CONECT 26 25 27 CONECT 27 26 28 25 70 CONECT 28 27 29 14 71 CONECT 29 28 30 72 73 CONECT 30 29 31 74 75 CONECT 31 30 32 10 13 CONECT 32 31 76 77 78 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 12 CONECT 56 12 CONECT 57 13 CONECT 58 15 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 27 CONECT 71 28 CONECT 72 29 CONECT 73 29 CONECT 74 30 CONECT 75 30 CONECT 76 32 CONECT 77 32 CONECT 78 32 MASTER 0 0 0 0 0 0 0 0 78 0 164 0 END SMILES for NP0016942 (Pleurocin B)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=O)[C@]3(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@]3([H])O[C@]23C1([H])[H])C([H])([H])[H] INCHI for NP0016942 (Pleurocin B)InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h16-23,29,31H,7-15H2,1-6H3/t17-,18+,19-,20+,21+,22+,23-,25+,26+,27-,28+/m0/s1 3D Structure for NP0016942 (Pleurocin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H46O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 446.6720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 446.33961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{4,9}.0^{12,16}]octadecan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,4R,6S,9S,11S,12R,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dihydroxy-9,16-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{4,9}.0^{12,16}]octadecan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3O[C@@]33C[C@@H](O)CC[C@]3(C)C(=O)[C@]21O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h16-23,29,31H,7-15H2,1-6H3/t17-,18+,19-,20+,21+,22+,23-,25+,26+,27-,28+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ORJCVBFQWXNRJY-BNMVFICBSA-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 | NPA024252 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439466 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 138963630 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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