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Showing structure for BMDB0063842 (Cysteinyl-Tryptophan)
20380880 -OEChem-09042101383D 38 39 0 1 0 0 0 0 0999 V2000 -4.1908 2.4024 0.2389 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -1.4742 1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 0.7527 -1.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -3.3947 0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -0.1038 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 -1.0831 -1.5847 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 2.9343 -0.5536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -2.1939 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -1.4964 -0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1730 -1.5563 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -0.5094 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -0.2315 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -1.8875 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 0.2307 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 2.3018 -0.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4904 0.9187 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -2.2232 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 0.7535 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 1.2191 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 1.4748 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 3.1661 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -2.2015 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -3.2495 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -1.5609 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.6221 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 0.1174 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -1.1097 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 2.2261 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 0.0443 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 0.9533 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 1.7931 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 3.3033 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 4.1578 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 2.2473 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 2.4171 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 3.8725 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -1.9820 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 3.3652 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 38 1 0 0 0 0 2 17 1 0 0 0 0 2 37 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 34 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20380880 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 332 34 241 358 205 220 161 178 282 130 313 211 198 357 23 81 174 84 27 25 309 278 344 187 288 30 375 326 371 229 192 171 37 152 43 225 175 274 169 86 71 14 122 89 66 160 165 243 354 359 194 301 265 343 304 224 228 166 242 158 91 342 75 117 347 12 129 173 185 10 70 57 24 193 280 136 154 311 217 109 252 55 147 26 76 140 232 49 360 141 315 118 341 366 52 208 41 137 87 45 346 94 38 329 39 352 96 56 9 362 290 156 221 350 316 58 200 7 138 319 54 209 21 263 42 150 181 353 295 182 234 372 196 61 46 82 17 90 348 51 6 320 258 104 15 127 197 231 240 8 236 275 64 202 262 210 32 318 121 324 351 180 283 219 102 101 317 105 44 11 214 206 302 35 285 237 334 244 364 340 172 365 233 135 13 345 4 16 50 355 297 114 321 98 148 277 268 164 77 108 339 176 157 60 363 18 72 22 53 374 330 373 299 337 223 266 306 276 80 335 106 204 272 307 254 215 333 367 63 199 93 149 356 3 153 377 247 284 298 256 33 270 92 293 308 119 163 31 213 142 78 250 74 289 145 368 36 294 188 65 47 131 271 267 62 20 195 260 19 190 113 327 111 116 168 133 170 310 269 73 115 110 95 292 239 155 59 264 29 189 5 314 303 103 128 48 177 245 281 124 238 2 287 255 361 186 146 300 222 328 323 120 126 261 203 68 218 99 97 125 184 248 151 246 312 100 370 28 251 369 144 107 179 322 230 325 162 227 273 123 207 191 296 139 83 167 305 79 134 143 279 336 253 112 376 331 257 85 67 132 249 183 40 338 88 212 259 216 159 226 69 286 235 291 201 349 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.41 10 -0.18 12 -0.15 13 -0.3 14 -0.15 15 0.33 16 0.57 17 0.66 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.23 25 0.15 26 0.37 27 0.27 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.36 36 0.36 37 0.5 38 0.18 4 -0.57 5 -0.73 6 0.03 7 -0.99 8 0.18 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 4 17 anion 5 6 10 11 12 13 rings 6 11 12 14 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0136FCD000000001 > <PUBCHEM_MMFF94_ENERGY> 32.5408 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.973 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17902817166240062100 10498660 4 18408039628087448981 11221954 11 18271508841408642800 13140716 1 18263918856686230706 13294875 104 17975968770364142834 13764800 53 18335979796429536521 13965767 371 17533208666241909980 14787075 74 18271795784337994949 15295992 7 18199179594725494194 17357779 13 18198045079483598879 18981168 100 18338516335416098530 20600515 1 17679306531143216159 21041028 32 17972895927775524715 21524375 3 17907012881416334919 22802520 49 18272093747371771558 23526113 38 17626396627334182118 23557571 272 18409452526415099830 238 59 17763734400172331557 2748010 2 18413670210064287942 350125 39 18190465947911805011 3524813 1 17987518293994569138 5283268 108 18192158311318587211 549884 4 17626657211705931196 57527585 21 18128520755530318925 5939293 188 17544476813294965346 6049 1 18201167593711633278 6287921 2 17627520663330479104 633830 44 17840579306698504421 6442390 28 18266184933371718505 7808743 9 18334864900577657276 81228 2 18187652405420612787 9981440 41 17770459206529371402 > <PUBCHEM_SHAPE_MULTIPOLES> 403.47 6.85 3.8 1.41 0.45 0.54 -0.01 -3.29 0.69 3.83 0.17 -0.73 -0.02 1.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 840.599 > <PUBCHEM_SHAPE_VOLUME> 232.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063842 (Cysteinyl-Tryptophan)
