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Showing structure for BMDB0006512 (3-Mercaptolactate-cysteine disulfide)
193536 -OEChem-09032121183D 25 24 0 1 0 0 0 0 0999 V2000 -1.0909 -0.4899 1.5921 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -1.0178 0.0722 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -1.7203 -0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -1.4685 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 1.7852 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 -0.2452 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 -0.0516 0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 1.8943 -0.9183 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 0.6823 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8883 0.9914 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -0.3421 -0.5058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6807 -0.0969 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -0.3651 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 0.4441 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 0.3443 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 1.7672 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 1.3653 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -0.0712 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 0.9702 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -0.4246 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 1.7061 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 2.6189 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -2.2273 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 -2.1333 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 2.2892 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 193536 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 309 192 232 89 271 87 117 210 315 9 140 20 207 242 168 258 84 90 128 267 180 22 50 72 119 301 80 139 289 38 177 135 295 102 37 248 26 236 65 58 303 136 250 98 125 325 197 161 52 321 243 308 73 201 203 115 261 86 71 153 99 160 172 305 49 239 286 169 66 79 154 322 56 122 123 25 130 126 283 237 194 109 311 329 164 191 166 92 285 222 111 156 68 157 206 216 100 159 290 247 178 104 241 144 114 304 256 257 121 249 3 185 199 61 131 13 116 42 276 327 12 106 145 228 234 223 198 190 225 220 226 146 268 316 74 195 143 60 47 15 138 2 240 171 215 21 252 57 124 33 23 40 55 272 129 260 227 219 255 85 110 314 212 266 94 10 282 262 97 254 152 149 64 88 27 238 67 150 288 170 46 287 148 176 82 298 101 30 142 323 263 253 233 218 202 217 224 280 118 231 162 44 14 291 208 193 187 54 179 36 246 307 181 235 35 279 31 182 105 196 265 174 273 59 205 70 107 259 29 62 108 173 6 328 141 244 112 245 300 18 312 292 4 294 83 32 313 77 296 8 277 221 209 45 11 275 28 186 175 19 320 165 299 317 7 24 132 51 163 93 214 120 134 127 48 39 16 278 137 96 184 306 302 53 91 297 318 95 200 81 75 155 158 213 251 34 326 147 211 43 230 17 269 103 76 133 229 281 63 274 189 310 78 151 293 167 319 113 284 41 204 5 183 69 270 324 264 188 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.23 10 0.23 11 0.34 12 0.23 13 0.66 14 0.66 2 -0.23 21 0.36 22 0.36 23 0.4 24 0.5 25 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 3 4 6 13 anion 3 5 7 14 anion 4 1 2 10 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002F40000000001 > <PUBCHEM_MMFF94_ENERGY> 8.1914 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.947 > <PUBCHEM_SHAPE_FINGERPRINT> 10799339 124 10953456332013279862 11543360 7 18413103982892479707 124424 183 11097856298201814471 18186145 218 18271535186774738854 200 152 17917713512981837362 20279233 1 17968106313063859986 20281407 28 13110960903256034275 20300324 65 18334855034994936961 20645477 70 18200602384880247174 20871999 31 18271794727859793255 22096605 113 18413110593348243360 22169311 14 9007054669072800211 23402539 116 18040711459117307532 23402655 69 18342176622573371508 3268164 11 18040709264810928341 328317 168 18113899398427017498 351380 180 18186517709341509768 53428517 58 18131070441759185906 548570 60 17748545948261802196 58051976 378 18060701675869523126 59345606 45 18059857285172320827 > <PUBCHEM_SHAPE_MULTIPOLES> 261.48 10.13 1.54 1.08 4.44 0.32 0.29 1.12 -1.61 -0.12 -0.35 -0.72 -0.11 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 476.55 > <PUBCHEM_SHAPE_VOLUME> 167.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006512 (3-Mercaptolactate-cysteine disulfide)
