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Showing structure for BMDB0063911 (Hydroxyprolyl-Tryptophan)
85611882 -OEChem-09042101423D 42 44 0 1 0 0 0 0 0999 V2000 -3.5905 1.7164 -1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 0.8449 -1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 2.2437 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 0.4694 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 1.8461 1.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 1.3867 0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -3.1586 -1.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 2.5174 0.0396 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6157 3.1108 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 2.8638 -0.4702 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8020 2.5833 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 1.4990 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.4562 -0.1075 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2813 -0.8831 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 -1.7604 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 -1.9668 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -2.8479 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -2.5062 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 1.0388 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -1.4871 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 -3.2750 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -1.9057 1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -2.7860 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 3.3295 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 4.1925 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 2.7060 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 3.7124 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 3.5172 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 1.9791 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 1.8855 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.3172 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -1.4483 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.7137 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.9586 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 1.9107 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -2.6314 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 -3.7786 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -0.8036 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -3.9601 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -1.5386 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -3.0978 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 2.5801 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 35 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 42 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 12 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 11 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 36 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85611882 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 172 89 102 136 45 78 127 74 147 130 14 84 69 160 189 17 150 155 141 135 19 182 93 22 111 107 73 8 83 122 115 61 173 7 154 86 101 95 104 124 11 143 15 171 97 193 90 58 134 60 165 18 159 41 184 116 148 91 190 129 121 62 168 4 177 71 28 128 57 187 55 169 32 46 81 68 13 3 53 43 137 110 20 10 21 16 144 138 82 164 113 180 192 142 183 158 112 42 132 79 178 114 146 24 31 119 54 109 186 197 176 118 126 194 167 44 196 162 153 29 98 140 152 133 75 179 76 117 139 120 59 85 131 12 26 181 185 36 2 65 145 191 166 33 108 151 40 30 125 96 39 157 38 80 63 77 149 161 170 70 23 106 5 25 188 163 47 174 94 87 6 49 35 88 92 72 175 56 195 103 51 34 64 67 48 52 9 100 37 27 99 156 123 50 105 66 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 10 0.28 11 0.27 12 0.57 13 0.36 14 0.18 15 -0.18 17 -0.15 18 -0.3 19 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.65 30 0.36 34 0.37 35 0.4 36 0.15 37 0.27 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.9 6 -0.73 7 0.03 8 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 3 4 19 anion 5 5 8 9 10 11 rings 5 7 15 16 17 18 rings 6 16 17 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 051A556A00000001 > <PUBCHEM_MMFF94_ENERGY> 38.8921 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.2 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18336269058298005866 10871710 139 18046643457925902148 11370993 70 18264200305903855681 12035758 1 17907303152607946242 12156800 1 17833504168395330361 12293681 4 17898296253758173538 12422481 6 18193022441685164083 12507560 14 17765442332482646687 12553582 1 17688598581677521660 12596599 1 17122816930658688997 12788726 201 18046620385694021208 13004483 165 18050840319468034064 13140716 1 18049737500852518833 13149001 5 17836670542634654238 13965767 371 17983053090926939251 14955137 171 17544780261730953698 15635459 17 17326339818673681721 17138139 8 17839699865005010333 17492 54 18190158196925953821 20645477 70 17761198930664671333 21041028 32 17900828458979847042 21197605 99 18410862049615582227 22182313 1 18270419208474770550 2255824 54 17691120431395987204 23419403 2 17199432193445809324 238 59 17831575379939213189 2748010 2 18047217183809519825 352729 6 18412545388516249792 4409770 3 18339634654837539030 495365 180 17684912623158764453 5262128 65 17048515207328646125 5845 1 17617350210938685264 6992083 37 17695075783186420554 81228 2 18116704313204683224 9862522 239 18413670218860009570 > <PUBCHEM_SHAPE_MULTIPOLES> 434.91 5.67 5.26 1.33 3.42 1.9 -0.01 -4.84 -0.55 -3.12 0.56 -0.51 0.38 1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.182 > <PUBCHEM_SHAPE_VOLUME> 240.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063911 (Hydroxyprolyl-Tryptophan)
