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Showing structure for BMDB0064116 (Tyrosyl-Glutamate)
19816750 -OEChem-12252222233D 40 40 0 1 0 0 0 0 0999 V2000 0.7710 -2.5300 1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 2.1698 2.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.2450 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 1.0385 -2.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -0.0204 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 2.8593 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -0.5380 0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -3.8598 -0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 0.2103 1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7286 -2.4396 -0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9642 0.0930 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -2.2783 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -1.8699 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 0.6420 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -0.9072 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 1.6361 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 0.1169 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 -0.6656 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 0.4915 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 1.3825 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 0.6000 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 1.6241 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -0.2078 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 -1.9544 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.6186 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -0.9618 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -3.0162 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -2.4870 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.0753 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 1.7099 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 0.1175 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -3.9596 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -4.2853 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 -0.0588 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -1.4546 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 2.1760 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 0.7755 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 3.0868 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8339 0.9591 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 2.8473 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 38 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19816750 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 108 7 99 103 20 163 3 28 60 146 53 39 79 159 112 104 29 74 44 127 167 170 100 45 88 14 96 173 161 37 106 92 135 89 141 36 43 90 160 48 65 138 19 11 129 30 49 80 158 154 132 54 50 72 156 128 143 101 81 121 55 162 107 56 139 93 40 85 9 27 166 12 62 168 136 131 47 69 35 24 18 41 165 13 119 8 82 110 31 76 114 52 113 147 21 51 125 122 6 23 171 153 10 155 17 111 42 124 46 105 86 84 64 145 59 98 97 91 67 149 172 144 32 117 95 134 94 58 151 140 22 164 34 169 126 57 157 83 71 15 87 115 4 5 148 75 73 174 77 2 130 133 150 16 142 120 118 70 26 78 123 102 63 137 25 66 116 38 68 61 152 109 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 10 0.33 12 0.14 13 0.57 14 0.06 15 -0.14 16 0.66 17 -0.15 18 -0.15 19 0.66 2 -0.65 20 -0.15 21 -0.15 22 0.08 29 0.37 3 -0.57 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.65 40 0.45 5 -0.57 6 -0.53 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 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 16 anion 3 4 5 19 anion 6 15 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 4 > <PUBCHEM_CONFORMER_ID> 012E612E00000001 > <PUBCHEM_MMFF94_ENERGY> 37.9558 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.014 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18338812143221149305 10759866 29 17968656021443008824 11370993 144 13479672219204389548 13690498 29 17837790168005896894 14251751 93 18041568043120901478 14251757 17 18200876291913118096 14251757 5 18339937012124850932 14713325 29 17460337652711383770 18186145 218 18059570334318088491 21069387 34 15984831492361319390 221357 26 18200590414478871279 22393880 68 18129361787894780685 23402539 116 18341898472460543340 350125 39 18338241561100358499 5262128 65 17203324554855462985 5283173 99 18339643460090753640 57724786 102 17678453061275332861 7226269 152 18343021082438209712 81228 2 17474100381543002243 9709674 26 17843107366907336337 > <PUBCHEM_SHAPE_MULTIPOLES> 407.57 9.16 3.3 1.7 7.33 1.95 0.03 -4.97 6.05 -2.21 -0.36 1.23 -0.73 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.287 > <PUBCHEM_SHAPE_VOLUME> 233.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064116 (Tyrosyl-Glutamate)
