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Showing structure for BMDB0063994 (Lysyltyrosine)
7021820 -OEChem-12282218433D 45 45 0 1 0 0 0 0 0999 V2000 0.4476 -0.7150 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 2.5953 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 3.9775 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -2.1712 -0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 0.4759 0.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -2.9164 0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -0.3923 -0.4566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -2.0576 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -1.7568 0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5154 -0.8644 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 1.6851 -0.1382 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9422 -1.2296 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -0.6338 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 2.0024 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -0.0293 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 0.8895 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 2.8643 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 0.8703 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 -0.1199 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -0.1581 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7710 -1.1484 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 -1.1674 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.3793 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -2.9005 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -1.4678 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -0.0224 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -0.5308 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 1.5472 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -1.5878 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 -2.0547 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 2.9289 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 2.2102 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 0.4713 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 0.7960 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 0.3238 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -3.6936 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -2.7020 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 1.6500 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -0.1165 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8496 0.4021 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 -1.1413 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 -0.1681 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 -1.9289 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 3.3835 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -2.7809 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 44 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7021820 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 42 87 35 32 99 73 51 52 55 20 93 4 71 56 18 22 68 47 75 80 66 70 89 9 84 98 19 101 82 7 86 30 61 17 58 11 85 63 12 43 88 33 36 8 59 40 53 77 74 28 31 96 24 38 48 92 67 27 16 10 100 14 39 49 6 60 23 21 37 64 2 50 45 83 69 44 57 76 81 29 46 62 34 94 25 41 72 79 26 15 54 13 65 90 95 97 91 78 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 11 0.36 13 0.57 14 0.14 15 0.27 16 -0.14 17 0.66 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.08 3 -0.57 33 0.37 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.53 40 0.36 41 0.36 42 0.15 43 0.15 44 0.5 45 0.45 5 -0.73 6 -0.99 7 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 3 17 anion 6 16 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006B24FC00000001 > <PUBCHEM_MMFF94_ENERGY> 30.671 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.882 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18263940847946999460 10906281 52 17983859982591739685 12011746 2 18409163320465569010 12553582 1 18265335006599075507 14251732 17 8214140763717612218 14787075 74 18333735710757053034 15927050 60 17765433540958872516 18336668 15 18113621213711734756 23402539 116 18341332206143568318 23557571 272 17984703320530798116 23559900 14 18336535101853211721 23622692 118 18271803562602246237 34934 24 18193839237159479033 474229 33 18410293597303210926 5486654 2 18409168783906802926 6669772 16 17907022021207695396 9996256 80 18341896235046748318 > <PUBCHEM_SHAPE_MULTIPOLES> 414.33 11.96 3.36 0.99 13.59 2.55 -0.07 -6.16 -1.89 -0.14 0.24 -0.66 -0.06 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 834.306 > <PUBCHEM_SHAPE_VOLUME> 241.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063994 (Lysyltyrosine)
