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Showing structure for BMDB0004985 (Aspartylysine)
165361 -OEChem-10221915283D 37 36 0 1 0 0 0 0 0999 V2000 0.6720 -3.4168 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -0.1376 -1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -2.5554 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -0.8929 0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 0.6333 1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -0.0489 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 1.9049 0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 2.6923 -0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.9093 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -1.0874 -0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1283 0.3709 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 0.4903 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 1.7970 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 1.4457 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 0.3411 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -2.3974 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 1.3945 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0297 0.3759 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -0.9211 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -1.7746 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -1.0929 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 0.3993 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 1.2441 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 0.4213 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -0.3619 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 0.3729 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 2.6493 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 1.8603 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 2.3869 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 1.3894 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 1.1425 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 1.1310 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 2.7570 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 3.4104 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 2.6683 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -4.2684 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 -1.5493 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 36 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 37 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 26 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 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 24 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 165361 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 64 35 158 42 26 202 84 95 70 101 52 201 137 36 180 110 87 22 213 114 132 78 197 92 193 76 182 218 127 130 118 174 33 93 45 121 71 94 203 80 31 196 124 125 204 179 190 159 44 178 98 140 210 223 34 117 18 62 220 224 20 205 111 168 222 79 100 46 141 4 108 43 113 150 29 219 160 48 28 91 49 186 217 139 27 58 47 212 6 88 221 14 194 149 225 54 171 40 116 161 86 169 32 69 170 8 24 200 144 68 119 107 75 211 50 135 66 11 53 103 112 164 126 155 7 166 153 147 129 1 167 21 188 97 55 177 209 19 17 120 192 128 74 77 175 38 56 99 12 81 162 67 102 25 65 216 5 143 157 41 3 131 115 59 9 57 89 146 104 173 13 183 184 23 191 73 15 145 72 142 16 39 134 152 90 51 199 187 106 165 163 148 30 136 151 185 85 37 198 189 83 208 63 96 172 82 195 176 61 123 60 138 105 156 154 122 109 133 215 10 206 214 181 207 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.65 10 0.36 13 0.27 14 0.06 15 0.57 16 0.66 17 0.33 18 0.66 2 -0.57 26 0.37 3 -0.57 32 0.36 33 0.36 34 0.36 35 0.36 36 0.5 37 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 1 3 16 anion 3 4 5 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000285F100000002 > <PUBCHEM_MMFF94_ENERGY> 14.9711 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.016 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18409448115758077948 10692045 39 18269541768626958922 10922049 32 18411421687558764286 12390115 104 18342188768841215360 14123255 52 18411978040405313788 14787075 74 18342174505307332609 1741750 31 18410289251091134842 18222031 100 11963394020835521946 18785283 64 18263643979380997850 204376 136 18410855460376205070 20645477 56 18338234972804993196 21756936 100 18341885342703210932 22079108 93 18410012165027792160 22224240 67 18335706065748300891 23557571 272 16444477754334225895 23559900 14 17905886972877541355 2916195 48 18272927263301723768 314173 85 7925636630930289524 449060 50 18337957771030611229 474229 33 18336828683904756403 5104073 3 18115312146594545473 59755656 520 18409727392028031286 633830 44 18270113509628958918 > <PUBCHEM_SHAPE_MULTIPOLES> 326.14 11.22 2.96 0.95 10.35 1.84 0.11 -10.74 -2.76 0.45 -0.01 -0.51 0.18 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 628.729 > <PUBCHEM_SHAPE_VOLUME> 196.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004985 (Aspartylysine)
