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Showing structure for CHEM043075: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-
68808181 -OEChem-10101914533D 75 81 0 1 0 0 0 0 0999 V2000 -1.1075 3.4719 2.1266 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 2.6577 1.4133 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 0.0440 2.5819 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 2.1826 -2.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 0.7171 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 2.6185 -2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 2.0865 -1.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 3.0903 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 2.6986 0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 0.4649 2.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -3.2908 3.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 4.0213 0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3824 3.5770 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3529 2.8216 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 2.7499 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 3.6369 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 3.0209 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 2.0458 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 2.0176 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 1.1812 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -0.1078 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -0.2873 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 1.0086 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -0.4342 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -1.3435 -2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 -1.1229 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1146 -0.8117 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -1.9045 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 0.4024 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -1.9190 -3.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -1.5714 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -0.8091 2.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 -2.4831 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 -2.1719 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -1.2138 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -3.0077 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -3.0410 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 0.1015 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -3.0557 -3.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 -1.8723 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -3.6167 -2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -1.0359 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -1.6508 2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -1.0879 3.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -3.0328 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -1.9437 3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -3.8015 2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 5.0663 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 4.4078 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 2.5738 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 3.1608 3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 4.7013 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 1.5695 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 1.3183 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 0.4472 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -0.7190 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8428 -0.1706 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 1.2816 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -1.4754 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -1.4936 -4.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -2.2388 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -3.1342 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7880 -2.5802 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -2.1444 3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -4.0665 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -3.4778 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 0.7506 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -3.5042 -4.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -2.7549 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 -1.2698 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -4.5016 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -0.0157 3.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 -3.5284 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -1.5559 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -4.8839 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 3 35 1 0 0 0 0 4 14 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 50 1 0 0 0 0 10 23 2 0 0 0 0 10 32 1 0 0 0 0 11 46 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 26 56 1 0 0 0 0 27 34 2 0 0 0 0 27 57 1 0 0 0 0 28 37 1 0 0 0 0 28 59 1 0 0 0 0 29 38 1 0 0 0 0 29 58 1 0 0 0 0 30 39 2 0 0 0 0 30 60 1 0 0 0 0 31 40 2 0 0 0 0 31 61 1 0 0 0 0 32 35 2 0 0 0 0 32 43 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 41 2 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 41 1 0 0 0 0 39 68 1 0 0 0 0 40 42 1 0 0 0 0 40 69 1 0 0 0 0 41 71 1 0 0 0 0 42 70 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 44 72 1 0 0 0 0 45 47 2 0 0 0 0 45 73 1 0 0 0 0 46 74 1 0 0 0 0 47 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68808181 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 187 38 150 154 13 178 95 36 221 143 185 87 175 98 73 159 84 67 114 145 83 85 153 81 55 223 206 146 122 215 194 200 158 10 129 216 103 52 100 112 88 32 208 171 160 204 104 137 35 120 157 152 113 86 182 193 165 57 116 130 21 220 5 132 190 7 195 93 66 147 11 140 188 163 99 148 101 211 142 125 133 58 65 191 24 173 167 119 27 212 169 180 144 23 189 77 139 4 199 76 136 131 166 33 183 210 201 50 179 155 17 197 184 149 107 202 68 71 141 213 90 44 219 115 123 106 75 15 89 172 134 59 128 62 25 108 192 20 94 170 186 181 46 198 203 176 205 121 80 127 61 227 162 9 70 41 51 135 26 226 105 161 126 49 222 74 168 207 8 209 164 97 31 6 102 40 43 225 60 110 47 78 53 91 72 63 156 64 82 174 218 177 12 18 196 39 214 79 2 42 124 28 69 30 37 19 29 45 48 56 117 151 92 224 96 22 217 118 14 111 3 138 109 54 16 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 68 1 -0.45 10 -0.57 11 -0.62 12 0.44 13 0.28 14 0.58 15 0.12 16 0.37 17 -0.04 18 0.71 19 0.57 2 -0.16 20 0.2 21 0.57 22 -0.14 23 0.43 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 -0.15 32 0.17 33 -0.15 34 -0.15 35 -0.11 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.05 44 -0.15 45 -0.15 46 0.16 47 0.16 5 -0.43 50 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.39 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 8 12 13 14 rings 5 3 10 23 32 35 rings 6 1 8 12 15 16 17 rings 6 11 43 44 45 46 47 rings 6 22 26 27 33 34 36 rings 6 24 29 31 38 40 42 rings 6 25 28 30 37 39 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 47 > <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> 0419EDF500000001 > <PUBCHEM_MMFF94_ENERGY> 128.6461 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.24 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18186514415254451477 10079526 769 17024019355473114706 11285246 1 18118712952938093895 11828532 37 17173806086787128435 12156800 1 18268134393141745770 12355185 1 18335703879219582955 13642711 20 15668986100147635283 16067690 210 18261404355361305495 17138139 8 18187364324462324376 18738133 556 18126289880865435791 20764821 26 17916848192898933709 3493558 16 16810137122240554644 469060 322 17630915744962975912 46939830 39 17844821467064930146 513532 50 18191862542690800090 > <PUBCHEM_SHAPE_MULTIPOLES> 935.39 10.93 5.84 4.48 8.17 2.29 -2.5 -3.79 3.04 2.86 0.88 -2.31 -3.8 1.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 2024.656 > <PUBCHEM_SHAPE_VOLUME> 512.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043075: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-
