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Showing structure for BMDB0109728 (gamma-Glutamyl-2-aminobutyrate)
78437958 -OEChem-12282222403D 31 30 0 1 0 0 0 0 0999 V2000 -0.3992 -1.3631 -1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 1.1280 0.8556 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6555 1.4765 -1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 1.6282 1.3086 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8718 1.7703 -0.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 0.0514 0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 -1.3043 1.3212 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2560 -0.9585 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -0.6852 -0.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1136 -0.2492 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.0956 -0.1329 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2480 -0.5997 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -1.2847 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 0.7809 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 -1.5246 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 1.2296 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.6566 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -2.0411 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -1.2541 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -0.5323 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 0.8380 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -0.3117 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 -2.1935 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 -1.1286 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 0.6380 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -1.2915 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -2.2863 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -0.7996 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 -0.6812 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 -1.6826 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 -2.4160 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 3 2 -1 4 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 78437958 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 149 116 162 67 415 53 363 350 398 98 427 345 47 184 194 449 434 414 1 420 207 431 75 269 197 418 31 221 111 91 429 403 104 240 318 366 273 83 20 461 475 39 404 471 408 452 93 231 390 96 371 343 133 51 278 122 212 328 329 222 301 384 11 409 90 191 102 210 172 246 236 260 112 226 255 421 443 32 76 268 473 100 201 274 361 424 180 370 30 143 303 144 467 50 163 297 397 388 275 72 114 235 321 422 462 73 331 179 320 298 218 469 333 376 336 373 37 355 314 439 223 46 295 284 214 411 85 146 141 459 305 478 189 435 60 12 389 327 209 251 95 309 287 54 92 186 483 308 364 5 351 202 440 74 306 444 204 199 175 142 426 360 135 481 270 442 126 392 33 234 118 362 225 346 9 472 402 36 211 230 196 375 296 383 174 97 377 244 49 457 18 69 302 137 253 356 257 468 128 430 454 354 55 453 380 463 187 425 348 312 127 399 24 285 208 317 4 123 238 43 115 451 159 280 42 101 264 237 358 445 217 447 357 258 353 57 436 482 121 152 13 27 21 365 324 151 322 476 344 458 203 34 131 266 289 22 8 35 220 437 290 385 140 470 105 64 395 227 276 148 233 339 300 61 154 464 369 71 192 405 450 138 446 65 479 190 265 379 110 63 292 252 130 374 170 44 219 48 155 412 88 267 401 330 125 261 347 205 315 416 311 480 160 132 188 456 26 455 239 16 103 391 245 250 66 3 460 185 15 247 119 52 181 195 166 2 124 413 169 372 386 200 326 433 176 448 150 198 68 319 423 14 338 352 381 136 291 216 242 387 432 428 337 153 342 41 113 62 313 334 215 129 25 279 304 165 340 193 407 139 228 40 168 393 466 254 316 58 177 86 382 438 77 349 243 299 10 277 283 206 229 288 89 157 6 56 310 145 106 341 394 241 99 29 367 368 45 294 173 167 28 410 178 70 259 406 224 293 182 117 400 17 164 248 134 281 441 109 78 81 171 87 272 282 359 465 94 474 325 332 120 161 38 183 79 23 417 80 147 156 232 419 335 323 307 271 107 82 249 19 396 262 263 59 286 213 84 108 378 158 477 256 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 0.06 11 0.19 12 0.57 14 0.91 16 0.91 2 -0.9 25 0.37 26 0.45 27 0.45 28 0.45 3 -0.9 4 -0.9 5 -0.9 6 -0.73 7 -0.85 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 2 3 14 anion 3 4 5 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 04ACDE4600000007 > <PUBCHEM_MMFF94_ENERGY> 20.4999 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.932 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18260546689347706133 10366900 7 17167868590662428036 11405975 8 18268717116755618322 12107183 9 17683514048662298296 12403259 118 18335413591091683268 12670546 56 18040991830361380027 13167823 11 18259982669325273802 14252887 29 14707207704475674066 14289901 80 18113622317270507050 15239154 128 18334580126801929284 15239191 94 11169922688090132536 17834072 33 18187364363122317487 18186145 218 18334582295923820614 20645477 56 17560239257846680238 20645477 70 17632022935918892534 22959321 60 18412544323105442702 23557571 272 18271545146603419189 23559900 14 18127131866433803526 314173 85 15068338991066966630 4214541 1 18335139773877806195 5104073 3 18410012109103592890 573450 72 18114174212178705059 633830 44 17346047649261576663 77779 3 18335423456457280930 90127 26 18337121111216766618 9882013 296 18409171047037920359 > <PUBCHEM_SHAPE_MULTIPOLES> 289.96 10.96 1.78 1.07 2.73 0.37 0.03 1.87 1.91 -1.12 0.01 0.2 0.01 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 559.892 > <PUBCHEM_SHAPE_VOLUME> 174.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109728 (gamma-Glutamyl-2-aminobutyrate)
