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Showing structure for BMDB0064109 (Tryptophyl-Gamma-glutamate)
131750788 -OEChem-09042101513D 44 45 0 1 0 0 0 0 0999 V2000 -1.4326 -2.6976 1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -1.4761 2.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -1.1458 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 0.3991 -1.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 1.7660 -2.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.5415 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 -3.8330 -0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 2.1020 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 -1.4278 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -0.0360 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -2.5107 -0.7928 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5086 0.9697 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 2.0899 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 0.4833 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -2.2692 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 0.0193 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -0.3726 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 1.0348 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 0.7974 0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6762 3.2767 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 -1.1931 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 2.2155 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 3.3179 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.0318 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 -1.6526 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -1.4406 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -2.5245 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 0.0561 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 0.6118 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -0.8917 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 2.3859 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.9704 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 0.5236 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 0.9732 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 0.1849 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 4.1354 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -1.2395 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -4.5471 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -4.0275 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 2.2712 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 4.2247 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 2.6389 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 2.6343 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -1.6549 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 44 1 0 0 0 0 4 24 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 20 2 0 0 0 0 14 28 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750788 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 17 12 166 29 124 62 72 36 181 65 126 4 135 46 11 192 69 5 97 155 55 86 54 43 159 33 193 10 118 52 94 138 31 169 64 84 47 117 9 76 180 127 34 99 101 170 27 139 67 60 93 198 38 23 203 2 68 123 179 25 145 32 103 162 13 113 3 128 197 186 112 151 206 21 120 26 167 105 48 175 150 195 177 22 15 61 130 164 35 140 160 187 75 45 141 172 85 74 24 142 125 149 182 18 8 51 185 191 133 154 20 78 200 137 59 104 129 44 152 96 183 204 107 14 66 119 83 161 173 56 90 114 57 73 88 194 196 71 63 82 110 132 95 171 121 184 100 165 111 42 134 98 41 157 19 91 122 16 50 77 40 102 108 143 168 106 158 7 189 144 28 92 70 201 89 136 87 178 30 53 115 163 176 58 188 131 146 80 49 79 39 147 199 109 116 153 202 148 174 205 156 6 81 190 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 -0.18 11 0.33 13 -0.15 14 -0.3 15 0.57 17 0.06 18 -0.15 19 0.33 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 0.66 28 0.15 3 -0.65 31 0.27 35 0.15 36 0.15 37 0.37 38 0.36 39 0.36 4 -0.57 40 0.15 41 0.15 42 0.36 43 0.36 44 0.5 5 0.03 6 -0.49 7 -0.99 8 -0.99 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 3 4 24 anion 5 5 10 12 13 14 rings 6 12 13 18 20 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 33 > <PUBCHEM_CONFORMER_ID> 07DA5B8400000001 > <PUBCHEM_MMFF94_ENERGY> 32.1494 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.199 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17701553813518012629 121448 382 18261099794908829760 12156800 1 17124010197032916849 12596599 1 18411698798922627028 128993 33 18053102818003094553 13583140 156 16153709778555268608 13994607 96 16732994136394630134 14123250 116 18411135809939745600 14142880 1 18335139744309160705 14251751 93 18058449816105838324 14713325 29 18271815626585729670 14955137 171 18052267477446368931 15021287 119 17023188185491721022 15183329 4 17822014186724651334 17492 54 18043504228085994399 20775438 99 16395183791682221918 21623110 236 18045504372158659900 22907989 373 18341888636420939694 23557571 272 18341897458141743702 3459 110 11314607462424378150 444769 64 17971475101350176306 460360 51 17750506292059427394 469060 322 16805896206970843811 5048184 11 18266457599028295744 5364581 5 8069730855656500518 57527585 103 17098349889110911168 7399639 24 17628908226041443226 > <PUBCHEM_SHAPE_MULTIPOLES> 450.51 8.71 4.03 1.93 17.46 0.53 0.17 -1.25 2.38 -4.65 -0.84 -0.73 -0.39 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 946.692 > <PUBCHEM_SHAPE_VOLUME> 252.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064109 (Tryptophyl-Gamma-glutamate)
