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Showing structure for BMDB0064107 (Tryptophyl-Tyrosine)
13783081 -OEChem-09042101513D 48 50 0 1 0 0 0 0 0999 V2000 0.4974 -0.5817 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 2.0754 -1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 3.7809 -0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 -1.5671 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 0.2362 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -1.4586 -1.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -3.0544 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.5093 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -2.0729 -0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6827 -1.8491 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -0.6322 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.5760 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3160 -0.7466 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 -0.4031 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 1.9490 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -2.3446 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 1.0080 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 0.3097 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 0.7254 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 2.5887 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 1.4432 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 1.6459 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 1.2813 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -0.1116 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 0.4120 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.9811 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 -0.7193 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -3.5951 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -2.3275 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -1.9974 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 1.6353 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 2.9750 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 1.9670 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 0.0355 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 -3.2391 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 -1.5633 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 0.1676 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -3.9623 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 -2.7902 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 0.8841 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 2.1727 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4903 2.5335 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 2.1585 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 -0.3245 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 0.6269 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.8608 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.7619 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -1.2327 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 47 1 0 0 0 0 3 20 2 0 0 0 0 4 27 1 0 0 0 0 4 48 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 31 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13783081 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 131 342 261 39 172 21 391 359 247 204 248 286 250 127 178 431 402 243 290 276 308 269 189 405 176 295 246 293 129 114 86 329 304 234 323 113 388 393 266 64 75 302 417 344 383 58 237 429 214 235 120 68 132 307 91 83 396 196 158 124 103 169 296 312 260 88 61 123 277 200 354 262 36 166 141 263 211 427 264 340 225 199 407 161 183 24 167 392 389 180 41 101 40 347 327 45 334 300 28 108 138 4 42 425 233 80 222 119 430 314 57 110 355 415 118 230 252 47 241 147 240 374 107 404 116 87 32 5 279 71 368 188 280 212 285 210 371 46 358 117 81 335 185 95 154 410 175 426 7 251 275 181 145 9 227 271 221 361 31 299 179 163 170 341 390 406 150 408 92 386 366 84 125 265 109 401 398 351 73 319 253 184 97 135 352 309 301 121 60 345 149 197 270 128 194 403 33 281 353 254 122 382 215 228 65 162 115 148 325 267 18 379 297 306 397 137 213 20 177 202 244 378 282 190 291 25 19 38 52 22 223 328 70 399 350 362 348 152 59 136 164 423 343 192 242 193 165 395 1 98 48 419 245 239 209 217 29 257 400 79 272 157 174 414 53 339 15 236 106 12 160 159 219 156 78 357 16 44 130 100 387 411 424 416 205 63 112 380 238 315 94 105 370 89 96 284 274 384 66 356 72 133 409 394 207 93 303 324 10 14 27 331 231 134 187 317 56 316 428 320 54 249 168 326 422 321 268 6 85 171 74 258 139 349 50 51 34 173 76 220 226 381 298 140 146 413 198 195 287 99 82 35 144 330 376 255 289 373 421 142 55 37 346 294 336 155 412 151 43 288 311 259 318 104 102 364 26 369 360 337 30 17 8 67 367 377 13 224 375 332 201 77 191 3 206 49 69 365 418 283 11 229 305 232 216 420 385 203 273 153 62 310 322 363 333 111 186 278 208 126 218 90 182 338 372 256 313 292 23 143 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.57 10 -0.18 12 0.36 13 0.57 14 -0.15 15 0.14 16 -0.3 17 -0.14 18 -0.15 19 -0.15 2 -0.65 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 3 -0.57 34 0.37 35 0.15 36 0.27 37 0.15 38 0.36 39 0.36 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.45 5 -0.73 6 0.03 7 -0.99 8 0.18 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 3 20 anion 5 6 10 11 14 16 rings 6 11 14 18 19 21 22 rings 6 17 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00D2502900000002 > <PUBCHEM_MMFF94_ENERGY> 50.922 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.124 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17970357125536649068 12422481 6 18269834225254691978 12788726 201 18337408062577869420 13177829 73 18341614793653685945 13583140 156 15769771355832542234 14347332 77 18198340865444970279 14955137 171 18263381294658977657 15183329 4 18335136492850203614 15420108 30 17912375221290109737 16752209 62 17967525762376722440 17349148 13 18129674104836179122 17492 89 18051131694244583127 20511986 3 18059280037832297542 20775438 99 16258943267725313919 21304303 282 16556803866623023155 23402539 116 18341891896274587556 23559900 14 18060707216915314160 338550 245 18188497869753721940 3459 83 18341894035068613254 3493558 16 17632581595115817040 3680242 22 18261676978383967266 404807 14 16335574309900311262 445580 125 17988939837632399041 460360 51 18043824284057585640 59755656 215 18263926549204616950 6328613 192 18263654008319181180 633830 44 17676774274375620180 7226269 152 18333452032351258804 > <PUBCHEM_SHAPE_MULTIPOLES> 517.23 12.33 3.27 1.24 8.33 0.51 0.12 -1.4 0.21 -1.11 -0.3 -0.36 -0.01 -0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 1117.072 > <PUBCHEM_SHAPE_VOLUME> 283.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064107 (Tryptophyl-Tyrosine)
