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Showing structure for BMDB0064156 (gamma-Glutamylhistidine)
7017195 -OEChem-12232223493D 36 36 0 1 0 0 0 0 0999 V2000 0.3930 1.3242 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 3.3029 0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 3.0969 -0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -1.2149 1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -2.0341 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 0.8040 0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -1.9575 0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 0.5232 -0.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -3.1097 -0.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 1.1057 0.0066 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0081 0.2589 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 0.6896 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.5459 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 0.3632 0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4512 0.9411 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -1.1535 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 2.5850 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -1.0799 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -1.8485 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -3.1425 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 0.9164 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 0.7118 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 0.2257 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 0.0321 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 1.7159 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 1.1778 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -0.4924 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 1.0252 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 0.5461 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -1.7422 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1839 -1.5337 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 1.4875 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 -0.0487 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -3.9822 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 4.2492 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -2.1510 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 16 19 2 0 0 0 0 19 31 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7017195 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 100 10 149 217 265 102 314 90 203 173 97 59 172 127 130 256 287 257 176 138 147 244 22 219 63 267 142 167 88 224 78 157 196 151 215 163 115 139 164 278 52 230 220 288 226 71 227 286 156 80 232 252 195 228 184 53 116 40 121 106 268 233 113 306 107 236 55 85 96 166 119 276 92 125 2 309 13 94 296 214 123 237 248 5 295 152 272 140 42 209 303 143 50 120 251 45 242 81 158 218 105 210 301 189 181 12 58 133 177 255 170 112 246 137 128 185 225 79 103 38 260 180 24 313 126 49 70 302 240 304 279 179 207 206 186 275 254 83 3 222 299 48 4 75 101 44 72 204 310 198 249 235 243 211 200 208 274 26 51 135 66 33 231 264 108 266 25 144 245 87 91 281 136 56 154 61 19 174 300 229 141 15 239 67 30 37 74 182 283 62 31 54 169 159 199 132 293 273 148 292 261 57 263 307 262 250 99 84 305 298 188 89 277 93 223 155 205 294 118 14 129 11 150 18 168 122 17 20 311 73 297 165 6 162 175 312 60 47 187 192 32 124 269 65 201 64 114 134 82 282 153 111 117 95 76 9 280 146 145 270 212 28 216 104 290 284 131 161 43 39 241 247 29 190 191 21 234 77 27 202 69 285 258 197 271 41 34 221 193 36 253 16 109 289 35 7 46 178 160 259 194 68 213 308 110 23 171 238 8 86 183 291 98 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 0.36 11 0.18 13 0.06 14 0.33 15 0.57 16 -0.33 17 0.66 18 0.66 19 0.08 2 -0.65 20 0.04 29 0.37 3 -0.57 30 0.27 31 0.15 32 0.36 33 0.36 34 0.15 35 0.5 36 0.5 4 -0.65 5 -0.57 6 -0.73 7 0.03 8 -0.99 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 2 3 17 anion 3 4 5 18 anion 3 7 9 20 cation 5 7 9 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006B12EB00000001 > <PUBCHEM_MMFF94_ENERGY> 22.6018 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.092 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18411423912288546022 11036077 51 17982737372334239057 11056379 131 18341345426221762788 11265709 11 18267027330977066315 11552529 35 18412543189366192252 12410352 35 18260539026841408402 12523318 42 18342443842658999034 12553582 1 18338516477266531691 12633257 1 17774459251348320137 12643181 29 18050852114071435638 12788726 201 18408605885160563203 13004483 165 18339633559816154759 13167823 11 18261397724100319432 13583140 156 17774706598699584112 13631057 29 18339645658934167420 14251751 93 18336825299359861586 15042514 8 18410300203273629153 15099037 8 18334861657470926436 15250474 111 18334851693716732874 19141452 34 18263363582071339260 20281475 54 18334011675480549060 20291156 8 18264487454453022163 20602899 9 17974261271719015301 20621476 51 18342451564741794998 21054139 6 18260551177999922150 21673915 165 18410292536525306154 23557571 272 17917162627586730413 23559900 14 18341323496018821312 23598288 3 18189076264436250809 23728640 28 18337956684387898979 463206 1 18048033270361842651 532947 4 17476360496254798383 559249 180 18116429237349149794 57100710 210 18342738554545554701 5924683 9 18412541011469405755 633830 44 16806180869246064312 > <PUBCHEM_SHAPE_MULTIPOLES> 362.32 10.36 3.77 1 11.56 0.31 0.05 -5.65 -0.13 -5.19 -0.05 0.66 0.02 -1.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 737.699 > <PUBCHEM_SHAPE_VOLUME> 210.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064156 (gamma-Glutamylhistidine)
