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Showing structure for BMDB0062232 (Glutaminyllysine)
71363012 -OEChem-12232223303D 41 40 0 1 0 0 0 0 0999 V2000 -0.9115 0.2901 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -3.2653 -1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -2.5325 0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 0.8410 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 0.0357 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 2.9614 -0.9013 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9131 1.2752 1.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -1.0780 1.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.0625 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -1.0360 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4174 0.1805 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 0.0965 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 1.7531 -0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8831 1.5407 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 0.6176 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 1.3639 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -2.3236 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 0.2680 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 0.0742 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -1.1884 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -1.9486 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -0.9254 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 1.0672 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 0.3239 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.8776 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.7675 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 -0.0870 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 0.3306 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 1.4917 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 2.4069 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 2.2293 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 1.5383 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -0.6145 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 0.2952 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 3.1611 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 3.7612 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 2.1105 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4440 0.4881 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -4.1055 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 -1.7023 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -1.3391 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 39 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 40 1 0 0 0 0 8 41 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 17 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 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71363012 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 98 68 92 4 74 28 85 6 31 46 66 60 90 9 121 104 67 24 73 58 88 118 35 114 93 84 61 36 45 27 105 37 49 110 120 91 54 76 113 95 41 94 79 14 83 53 23 106 7 117 21 50 101 103 47 81 11 30 39 34 63 26 29 5 42 116 70 52 72 89 8 51 64 108 17 69 57 71 62 86 38 77 16 33 82 99 2 13 100 32 18 119 22 20 65 112 43 59 78 15 55 25 111 115 40 19 97 56 12 87 44 80 102 3 96 48 10 107 75 109 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.57 10 0.36 13 0.33 15 0.57 16 0.27 17 0.66 18 0.06 19 0.57 2 -0.65 28 0.37 3 -0.57 35 0.36 36 0.36 37 0.36 38 0.36 39 0.5 4 -0.57 40 0.37 41 0.37 5 -0.73 6 -0.99 7 -0.99 8 -0.8 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 2 3 17 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> 6 > <PUBCHEM_CONFORMER_ID> 0440E9C400000001 > <PUBCHEM_MMFF94_ENERGY> 16.9896 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18193540384766773082 10493431 412 18343582957985019070 12930653 34 18265616468274626941 13083527 12 17240492424224355813 13134695 92 12324541842929883247 13911882 115 18340783558758641163 14178342 30 17825113601547578957 14251752 14 11815903344794613368 14787075 74 18272647965371882457 15052358 14 9727641578909245809 15183329 4 9871478607538773776 16760501 71 18267302209148625224 17834072 8 10375871870215456672 200 152 13767926814581880756 20645477 56 18341607145018642572 21069387 34 12829503510236310095 21202864 24 18341332296422472474 21304303 172 17910109449594882654 22079108 93 18343299284312191400 22224240 67 18341894112720428963 23198884 109 15410898474577986872 23402539 116 17821729442480827499 23557571 272 17605567543597835901 23559900 14 17761207722383045871 347723 3 11674876689197240149 474229 33 18410293618308074850 5104073 3 18191872227578386641 5207 123 10809343330460880098 5486654 2 18410581694744497581 59682541 35 18337111279830937337 59755656 520 18343858940316081118 621550 34 18339082566587468615 6442390 28 18342463629547490198 > <PUBCHEM_SHAPE_MULTIPOLES> 347.61 12.38 2.76 1.18 8.38 1.3 0.24 -5.92 -7.03 0.14 0.68 -0.41 0.11 1.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 666.006 > <PUBCHEM_SHAPE_VOLUME> 210.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062232 (Glutaminyllysine)
