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Showing structure for BMDB0064102 (Tryptophyl-Phenylalanine)
4427709 -OEChem-09042101503D 47 49 0 1 0 0 0 0 0999 V2000 0.6917 -0.6554 1.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 2.0519 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 3.7050 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 0.1310 -0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -1.3160 -1.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -3.1670 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -2.4907 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -2.1351 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5327 -1.7770 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -0.5253 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 1.4514 -0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5142 -0.8275 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 -0.2517 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.7441 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 -2.2503 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 0.4152 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 0.7483 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 0.9203 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 2.5157 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.5920 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 1.8386 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 0.9923 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -0.3915 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 0.0724 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -1.3114 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -1.0794 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -3.5699 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -2.2933 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -2.0698 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.5182 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 1.7551 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 2.7564 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -3.1586 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -0.0717 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 -1.3950 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 0.2396 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -4.0644 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -2.9558 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 1.1132 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 2.3208 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 2.7594 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 1.8853 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -0.5817 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 0.2527 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 -2.2084 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -1.7959 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 2.7706 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 1 0 0 0 0 2 47 1 0 0 0 0 3 19 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 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 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4427709 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 181 362 250 332 288 208 185 325 242 19 172 317 209 155 331 15 402 253 218 324 381 301 366 356 348 364 111 249 389 41 355 311 200 395 100 67 145 156 174 274 45 25 298 363 36 91 141 385 150 83 102 315 248 212 387 57 264 132 94 205 115 360 79 164 247 125 178 263 383 313 352 16 304 227 373 32 53 254 328 392 279 314 376 400 365 77 241 55 82 237 170 357 393 287 10 390 8 64 194 85 219 399 63 207 308 334 286 221 5 271 38 354 277 339 88 163 50 246 154 382 284 282 179 388 239 204 223 104 46 97 2 144 13 127 283 44 225 358 129 190 33 120 135 220 134 147 329 240 6 31 229 307 351 17 262 198 245 235 101 14 142 92 275 238 22 202 299 99 39 30 18 21 312 131 403 336 261 234 340 280 210 169 146 139 182 309 224 213 37 231 103 195 186 353 54 29 26 316 98 148 344 175 310 121 294 342 404 192 230 65 166 173 236 183 89 167 374 228 232 51 171 401 272 375 52 128 20 56 35 159 160 369 48 378 27 345 343 290 289 184 71 72 267 391 322 370 189 244 380 188 110 226 321 386 68 346 384 12 337 341 42 93 396 398 361 112 359 296 305 165 211 201 187 40 118 276 122 114 58 176 75 216 338 78 24 318 74 266 4 191 152 320 157 49 76 133 177 3 199 196 86 81 214 260 303 335 300 215 251 73 233 113 84 11 90 87 327 243 347 105 323 368 126 149 140 9 255 292 130 70 60 257 306 330 137 34 66 203 61 43 302 258 281 319 270 372 69 259 47 119 293 117 349 158 256 7 80 59 397 162 108 252 206 268 28 371 273 377 367 151 291 107 222 116 350 109 217 295 168 379 62 197 265 96 180 394 106 278 136 95 297 269 285 333 138 161 23 123 326 193 124 153 143 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.57 11 0.36 12 0.57 13 -0.15 14 0.14 15 -0.3 16 -0.15 17 -0.14 18 -0.15 19 0.66 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 33 0.15 34 0.37 35 0.27 36 0.15 37 0.36 38 0.36 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 0.03 6 -0.99 7 0.18 8 0.33 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 19 anion 5 5 9 10 13 15 rings 6 10 13 16 18 20 21 rings 6 17 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 00438FBD00000001 > <PUBCHEM_MMFF94_ENERGY> 48.8617 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.049 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 13698718206292111646 10906281 52 18042978747617413708 11646440 116 18342188751898860049 12422481 6 18192984933820559666 12788726 201 18336561430134767556 13177829 73 18412544288576905907 13583140 156 15985097518414480434 14251751 93 18336825308034075269 14347332 77 18198058282313923743 14466204 15 18409725166633507176 14790565 3 18335707134879133412 14955137 171 18263947521566950769 15420108 30 17768261115424725657 16752209 62 17967525749586714104 17349148 13 18201449115864392826 17492 89 18123753324714971807 19141452 34 18342742900952374036 192875 21 18269834392636824517 20775438 99 16330155337221300783 21304303 282 16197642874208342235 23402539 116 18413666915982413100 23559900 14 18060706100313403536 338550 245 18188497848331600500 3459 83 18199751340841048542 3493558 16 17704074031708465792 3680242 22 18261394391089867770 404807 14 16120247047922724990 445580 125 17916881131039685897 460360 51 18043542800633371656 59755656 215 18264208011359709790 6328613 192 18263371429599165972 633830 44 17749114425880220964 7226269 152 18260266339546788868 > <PUBCHEM_SHAPE_MULTIPOLES> 502.52 11.44 3.26 1.26 6.88 0.38 0.15 -0.19 -0.25 -1.16 -0.27 -0.26 -0.03 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1083.471 > <PUBCHEM_SHAPE_VOLUME> 275.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064102 (Tryptophyl-Phenylalanine)
