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Showing structure for BMDB0063954 (Isoleucyl-Tryptophan)
9797038 -OEChem-09042101433D 46 47 0 1 0 0 0 0 0999 V2000 2.1860 0.0063 -2.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 2.4639 1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 3.9555 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 0.5940 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -2.5145 -0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 0.7330 0.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -1.0032 0.8543 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2327 -1.3770 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6932 -0.6094 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 1.7690 -0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0618 1.4253 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 -0.1984 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 0.8642 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 0.1002 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -0.4987 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 -0.2756 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -0.5594 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 1.6061 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 2.8375 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -1.6988 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -1.7651 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -2.9123 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -2.9426 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 -1.8935 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 -1.6701 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 0.2560 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -1.4338 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 2.1907 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 0.7075 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 2.3253 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -0.1259 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 0.1838 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 1.0794 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.3320 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.6451 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7889 -0.1252 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 -1.0883 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -2.2836 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -3.2966 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 2.6692 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 0.9978 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -1.6971 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -1.7897 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -3.8410 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -3.8964 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 3.1833 2.1558 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 46 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 40 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9797038 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 369 164 377 158 323 75 316 337 339 350 389 315 310 38 40 55 41 172 182 91 336 135 231 224 363 296 54 308 232 261 288 79 254 370 267 305 301 266 273 142 112 361 338 48 322 383 95 4 190 372 188 311 63 290 208 16 256 335 382 141 247 271 343 364 245 166 286 60 277 302 264 367 104 28 26 59 105 162 345 43 220 209 140 385 240 90 329 171 351 5 153 250 169 35 384 99 238 122 349 282 239 49 206 70 89 62 2 53 314 144 117 395 6 114 353 32 309 219 165 36 313 11 132 379 128 120 69 46 243 387 107 398 199 246 17 12 368 283 13 400 87 108 373 31 241 27 217 81 342 30 71 260 161 291 157 263 110 200 10 359 362 23 251 24 97 198 196 269 265 22 358 293 306 187 326 25 211 347 67 279 138 83 106 225 180 394 221 147 270 57 222 258 129 151 299 376 204 230 9 244 8 327 402 121 118 183 235 124 227 207 50 355 175 330 61 18 168 109 126 272 145 259 39 371 178 167 321 197 278 137 223 7 102 76 295 125 33 276 68 119 44 274 111 64 292 284 289 184 374 218 73 177 346 159 212 341 354 226 325 307 401 388 29 82 88 194 397 52 74 192 366 93 134 242 51 113 331 150 234 334 255 66 249 202 390 262 236 80 101 303 14 103 360 156 297 324 365 287 393 163 72 176 386 174 86 320 47 181 42 201 34 173 399 348 237 20 252 392 357 285 268 155 375 312 319 352 92 195 78 3 160 253 332 275 213 203 381 19 149 185 133 391 317 344 123 378 298 214 154 380 205 318 100 98 77 216 130 328 116 280 281 115 191 84 229 37 85 58 139 294 189 233 45 152 127 96 248 179 304 333 186 56 215 396 143 148 300 146 356 65 131 228 94 136 193 170 210 257 340 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.36 11 0.18 12 0.57 13 -0.18 17 -0.15 18 -0.3 19 0.66 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 34 0.37 38 0.36 39 0.36 4 -0.73 40 0.15 41 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.99 6 0.03 8 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 14 hydrophobe 1 16 hydrophobe 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 6 13 15 17 18 rings 6 15 17 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 00957DAE00000001 > <PUBCHEM_MMFF94_ENERGY> 35.7224 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.123 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17986934302896202464 11370993 144 17775007830341428274 11552529 35 17845642763496531078 12506688 2 18408608079872844933 12553582 1 18338810004016284223 12633257 1 18341628052555598875 12714826 92 18113611262082800373 13083527 12 17837188738965378567 13140716 1 18410574019632775220 14081887 123 18339630149622781850 14787075 74 18042122223521387136 18981168 100 12390130026914305965 20510252 161 18125718980874730373 20600515 1 18340495482153504788 21033648 29 17560792238738383739 21421861 104 18050300455232769691 23184049 29 18266179611770166671 23557571 272 18411420588052346202 23559900 14 18194392519331395033 238078 22 18408889533817941136 339767 52 18040708177820640354 392239 28 18335695070816834648 474 4 11527131991699722031 5902787 121 18408324414426078461 6287921 2 17839735199273536578 7097593 13 18267031729108057961 81228 2 17913222970071377493 > <PUBCHEM_SHAPE_MULTIPOLES> 440.78 8.61 3.61 1.39 8.64 1.41 -0.03 -4.9 3 -2.5 0.2 0.62 0.14 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 923.333 > <PUBCHEM_SHAPE_VOLUME> 248.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063954 (Isoleucyl-Tryptophan)
