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Showing structure for BMDB0064026 (Phenylalanyllysine)
15607820 -OEChem-12282205153D 44 44 0 1 0 0 0 0 0999 V2000 0.5037 -1.0187 -2.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 2.7816 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 2.2039 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -0.3249 -0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -3.5167 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -0.3653 1.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 1.1177 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 0.7809 -0.8071 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5769 0.0001 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 0.3909 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -2.2310 -0.1358 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4984 -2.1299 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -1.1472 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 -0.7484 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 1.9646 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.8283 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 0.2749 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 -0.7295 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 1.4769 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 0.4725 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 1.5757 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 2.0188 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 1.3786 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 0.5337 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 -0.2792 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -0.8909 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 1.2586 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 0.7080 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -2.1565 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.4540 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -2.2381 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -2.9632 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 -1.6191 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 -1.0514 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -4.2754 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -3.6149 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2129 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.5813 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5304 0.4296 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7634 -1.1280 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.3355 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 0.5499 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 3.5585 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 2.5117 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15607820 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 67 26 15 102 100 14 80 104 25 121 55 88 58 31 50 115 111 16 118 44 99 93 32 40 68 105 28 63 122 112 119 23 10 126 27 131 82 71 87 92 70 51 129 110 103 96 97 114 64 7 12 69 113 77 98 3 36 60 13 120 117 30 83 79 11 48 86 53 38 9 91 20 29 4 47 22 37 74 125 107 61 81 89 17 75 45 6 33 5 46 65 41 108 132 43 84 85 2 52 130 8 72 24 124 54 49 59 34 127 42 18 109 76 106 123 95 62 19 101 116 39 56 57 133 73 35 78 90 66 94 128 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 11 0.33 12 0.14 13 0.57 14 0.27 15 0.66 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 30 0.37 35 0.36 36 0.36 37 0.15 38 0.15 39 0.36 4 -0.73 40 0.36 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.99 6 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 15 anion 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00EE280C00000001 > <PUBCHEM_MMFF94_ENERGY> 29.0997 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18272093829324439744 10378564 45 8358262510578099619 10493431 412 18199460142311431472 11796584 16 15936415550536839945 12596602 18 17203614800667140659 12895836 83 13470109865398864824 12895837 130 14690288552559770600 14223421 5 18120368757388573918 14251751 18 15864359099113239219 146900 427 17918276454762062291 14863182 85 18263098681331583559 15183329 4 12035441732380814875 17349148 13 15575003814886226465 1813 80 17458070352550605261 18785283 64 18043255841242296541 19438510 23 15768629053777815882 1979834 28 18412270527815334427 20626108 58 16443071590736951087 221357 26 8790891757448399979 23253445 4 18412546509729067267 23557571 272 17896604981688860901 23559900 14 17900819344938140335 31174 14 18057041307255843718 3187 122 17823120259986529804 350125 39 18341331085737320342 427121 178 17988923392450548594 44154327 71 18336546105532927060 465052 167 17967253121788998281 49207404 50 18411133602373865690 5104073 3 18267867190520701601 5207 123 11747204736813990642 57527585 21 15045772816197871032 633830 44 15410886371043661533 6438718 38 17700676618324788806 6442390 28 18272649090812115214 8988823 20 15936693756415748861 960060 61 8358253769670701994 > <PUBCHEM_SHAPE_MULTIPOLES> 399.62 10.95 2.79 1.66 20.78 0.92 0.15 -0.3 8.33 -1.62 -1.08 -0.59 -0.26 0.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 801.791 > <PUBCHEM_SHAPE_VOLUME> 233.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064026 (Phenylalanyllysine)
