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Showing structure for BMDB0064157 (gamma-Glutamyllysine)
65254 -OEChem-12232223493D 40 39 0 1 0 0 0 0 0999 V2000 -2.5364 3.6236 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 1.6739 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 3.0907 1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 -2.0369 1.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -2.4398 -0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.8088 0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 0.1072 -0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 -3.8518 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 0.5354 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 1.3667 -0.2052 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0497 -0.8893 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 -1.6748 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 0.3002 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 0.5128 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 1.0115 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 -0.1400 0.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2998 -3.1139 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 2.7626 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -1.6468 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 1.0572 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 0.4785 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 1.4471 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -0.8421 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 -1.4356 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 -1.6862 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 -1.1511 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 0.2952 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -0.7654 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 0.6733 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 1.5902 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 0.1124 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4322 0.2683 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -3.6361 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -3.1114 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 1.1115 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -0.2551 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3181 -3.3911 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 -4.7819 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 4.5207 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 -3.0101 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 39 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65254 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 69 72 94 64 83 91 82 67 39 59 37 89 33 93 63 2 23 50 5 12 41 26 75 78 13 48 74 10 81 20 56 27 54 35 17 36 25 96 80 99 30 43 79 21 9 47 32 57 22 73 40 51 58 24 29 85 4 97 70 77 55 53 61 60 84 6 18 3 49 31 66 19 28 14 42 65 16 62 95 86 7 11 92 8 71 90 46 87 45 34 38 68 98 52 15 88 44 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.65 10 0.36 13 0.06 15 0.57 16 0.33 17 0.27 18 0.66 19 0.66 2 -0.57 27 0.37 3 -0.57 35 0.36 36 0.36 37 0.36 38 0.36 39 0.5 4 -0.65 40 0.5 5 -0.57 6 -0.73 7 -0.99 8 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 1 3 18 anion 3 4 5 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000FEE600000001 > <PUBCHEM_MMFF94_ENERGY> 14.5781 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.015 > <PUBCHEM_SHAPE_FINGERPRINT> 11036077 51 17839465483986230905 11056379 131 18341060626755592764 11552529 35 18340205176818628072 12969540 37 17689428708840873455 13103583 49 17916603041156892883 13167823 11 18335704875979036512 13255334 9 18341335479320566062 13583140 156 17559936754794582016 13631057 29 18410576219114693826 13955234 65 17333093521982126425 1420 369 18410856611422626903 14576447 43 18260265295780175638 15042514 8 18411986841283835649 15099037 8 18335144197647057717 15250474 111 18189326884267921018 15352361 1 18338234985278906111 17492 89 18412263917818805662 19141452 34 18119249454762916660 20281475 54 18261672550652467012 20621476 51 18044641019481669634 21054139 6 18187085062232716230 23503958 8 18340765944928448688 23559900 14 18340757187395797208 23598288 3 18343866606453104541 314194 84 18051416468172765567 3421961 26 17981323701492320563 463206 1 18120374512835648435 5924683 9 18411416172498736449 59755656 520 18124310507266085325 633830 44 16517111518509477976 77188 2 18195809789883486453 7970288 3 18267584796242478911 > <PUBCHEM_SHAPE_MULTIPOLES> 346.72 11.71 4.39 0.96 4.17 0.09 -0.11 13.2 0.26 -6.5 -0.37 0.38 -0.25 -0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 665.807 > <PUBCHEM_SHAPE_VOLUME> 209.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064157 (gamma-Glutamyllysine)
