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Showing structure for BMDB0063872 (Glutamylhistidine)
9921875 -OEChem-12232223593D 36 36 0 1 0 0 0 0 0999 V2000 0.8175 0.3143 1.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -2.5515 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -3.5160 0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -1.2941 -0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 0.5670 -1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -0.1322 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 2.7925 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 1.2325 -0.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 1.1939 0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -1.1408 0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6231 1.5553 -0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2831 -1.1733 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 1.8100 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 0.5158 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -0.0571 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 0.5547 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -2.5148 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -0.0858 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -0.0337 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 1.9634 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.9152 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 1.2339 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -2.1249 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -1.1165 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 2.5680 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 2.2240 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 0.0654 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 0.7983 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -0.2068 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 3.5190 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 3.1349 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 1.6000 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -0.9401 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 3.0435 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -3.4545 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -1.6578 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9921875 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 278 171 195 194 231 91 16 83 168 106 201 29 100 230 125 229 161 295 198 139 153 193 9 76 65 232 41 213 215 251 221 56 280 80 37 262 82 172 287 159 107 134 178 237 167 272 43 196 19 95 144 158 219 142 77 214 284 74 270 255 288 78 34 217 170 81 190 157 88 275 114 92 258 187 254 233 49 129 163 26 66 112 269 138 93 182 135 162 224 154 4 30 216 234 149 118 204 75 236 122 291 60 281 245 226 7 222 79 179 120 59 130 207 110 202 246 70 53 274 140 252 267 17 21 257 84 188 166 264 119 276 277 146 243 225 151 228 58 86 50 181 199 117 174 126 24 46 242 48 85 101 111 28 97 150 206 248 33 238 175 62 192 115 52 285 218 169 279 127 239 223 55 25 253 273 109 63 96 259 10 261 191 98 89 45 123 61 131 68 293 177 297 103 247 44 266 72 113 54 290 124 136 105 210 286 69 2 282 87 40 22 265 18 197 212 164 263 271 13 31 90 47 185 8 32 141 173 148 211 104 250 165 108 186 73 235 184 244 15 3 99 71 39 205 268 294 143 260 27 183 137 296 67 152 14 208 128 203 240 200 116 189 256 209 42 133 227 155 36 38 147 57 249 23 6 20 94 241 180 5 156 160 145 121 220 12 283 35 102 51 132 64 11 176 289 292 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 0.36 11 0.33 12 0.18 14 0.57 15 -0.33 16 0.06 17 0.66 18 0.08 19 0.66 2 -0.65 20 0.04 27 0.37 3 -0.57 30 0.36 31 0.36 32 0.27 33 0.15 34 0.15 35 0.5 36 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.03 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 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 donor 3 2 3 17 anion 3 4 5 19 anion 3 8 9 20 cation 5 8 9 15 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0097655300000001 > <PUBCHEM_MMFF94_ENERGY> 22.4152 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.091 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18408885152898545323 12592029 89 18335420136426579571 12644460 14 18263363582150435043 12788726 201 18201727198165450496 12916748 109 18410290358675960049 13464514 151 18342179912560563807 13544592 145 18272090504903597492 14178342 30 17976517723134736656 14251740 79 18130234765450920480 14251751 93 18343011225161237199 14251752 14 18335988588997653588 14251757 17 18059301958796458207 14251757 5 18336275629761941164 14790565 3 18337116661304211004 15099037 51 18411139143018756076 15375358 24 18129372860626015632 1601671 61 18335136462579535152 17093844 170 18341326713423637824 17349148 13 12895078456715802364 17834072 8 18131915948762873556 18186145 218 18340475738035441676 192875 21 13973970934414444714 19591789 44 18265892458472137732 20645477 56 18267016343981738257 20645477 70 17131560539291569756 20832881 197 17988082184435097328 20871999 31 18190467245577055670 21279426 13 18198063569222726372 21524375 3 18342169012339631567 23558518 356 17828196928420008722 23559900 14 17917424380727622608 25 1 18411415085888010231 2637199 183 18260546731706301665 3004659 81 18335144147077933270 350125 39 18338523036156372179 495365 180 17346306142406259090 59755656 215 18410570708862122591 6138700 20 18268995280856057662 633830 44 18200864136939541877 7226269 152 18059563690257097384 7364860 26 18268705014080791679 81228 2 17688288506587466035 9709674 26 18126562560054760926 9882013 296 12035446138136181837 9981440 41 16265131232749444625 > <PUBCHEM_SHAPE_MULTIPOLES> 362.32 9.24 2.97 0.98 0.71 1.69 0.15 -3.88 -1.92 0.63 0.26 -0.71 -0.02 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 738.738 > <PUBCHEM_SHAPE_VOLUME> 209.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063872 (Glutamylhistidine)
