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Showing structure for BMDB0064039 (Prolyl-Glutamate)
3563697 -OEChem-12252222403D 33 33 0 1 0 0 0 0 0999 V2000 1.6313 -0.5817 -1.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -3.2026 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -2.2364 1.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 2.6900 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 2.2554 -1.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 1.2641 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 -0.8647 0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -0.1847 0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9561 -0.4589 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 0.9162 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.7535 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -0.5664 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -1.2399 -0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7936 -0.0354 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 0.7905 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -2.2583 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 1.9594 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -0.7087 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -1.0361 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -1.0140 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 0.8988 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 1.2996 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 1.5724 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 2.8231 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 1.4974 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -1.7498 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -0.7817 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 0.6283 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -0.3933 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 0.1553 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 1.1899 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -3.8512 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 3.4593 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3563697 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 233 260 253 56 166 45 242 262 301 167 140 124 285 182 276 162 298 143 154 60 115 11 248 251 123 283 281 181 111 293 246 215 130 290 33 183 119 212 58 139 235 61 269 291 192 302 232 65 271 159 113 257 64 125 244 216 169 134 30 206 178 238 237 168 296 91 274 116 101 20 226 201 234 95 230 299 59 104 75 187 294 117 24 261 209 128 175 38 141 220 196 243 87 189 14 161 103 195 207 7 241 191 188 150 107 218 100 287 99 279 83 36 144 280 28 43 300 51 193 160 135 202 109 252 221 8 282 151 247 16 163 265 110 89 177 32 136 55 164 225 236 50 240 98 69 272 211 277 108 19 303 114 137 41 106 97 18 222 147 17 152 204 275 88 245 146 92 77 153 23 174 288 39 224 57 249 68 94 15 284 46 70 35 118 172 63 37 268 227 26 29 170 81 158 67 223 305 9 142 231 121 264 80 304 256 213 157 138 3 82 84 210 25 71 78 112 53 72 184 34 266 254 86 5 156 131 96 297 239 74 171 270 31 44 214 205 79 76 27 149 228 12 49 263 278 120 40 199 219 197 173 54 200 6 122 21 148 198 217 10 52 180 179 185 42 165 47 93 133 295 273 289 62 255 13 259 66 194 73 203 190 129 90 176 102 250 267 145 132 286 2 105 127 258 229 48 208 85 186 292 4 22 126 155 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 11 0.27 12 0.57 13 0.36 15 0.06 16 0.66 17 0.66 2 -0.65 25 0.36 27 0.37 3 -0.57 32 0.5 33 0.5 4 -0.65 5 -0.57 6 -0.9 7 -0.73 8 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 2 3 16 anion 3 4 5 17 anion 5 6 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 003660B100000001 > <PUBCHEM_MMFF94_ENERGY> 20.6584 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.939 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18342735269227973176 11405975 8 18408038512160927658 122479 349 18413108338068471580 12500047 106 18408321064736560006 12633257 1 18116414987164684914 13464514 151 18200599073174995118 13764800 53 18411144653229694851 14123255 52 18263639576406087997 14178342 30 17967812786414470826 14289901 80 18192147312260971194 15279308 16 18272089443651114566 15806764 133 17986979486147536860 1741750 31 18411698759782228026 17834072 32 18411981334329218736 18186145 218 18198626523376312021 20510252 161 18265893738372755963 20645477 56 18411991259982276391 20645477 70 17131840833247174550 21524375 3 18264204712787896447 21731228 192 18189058603451192731 22182937 141 18341898501971621457 2306618 200 17988369281170908571 23402539 116 18340196509933561519 23500284 214 18411704253161561081 23503958 25 18056476386308228528 23557571 272 18267025152980741831 23559900 14 18272090440811754878 25 1 18200030608188296365 474 4 18127411146861307665 5104073 3 18261946436722692304 6049 1 18058471922428897430 633830 44 17914336767139960997 81228 2 18189347912580503227 > <PUBCHEM_SHAPE_MULTIPOLES> 310.54 8.05 3.05 1.13 5.42 0.37 0.05 -5.33 -0.26 -4.23 -0.53 -0.32 0.06 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 621.466 > <PUBCHEM_SHAPE_VOLUME> 182.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064039 (Prolyl-Glutamate)
