13BFF_SFR_A_301 2 RCSB PDB12061708013D 3Coordinates from PDB:3BFF:A:301 Model:1 without hydrogens 4 19 20 0 0 0 0 999 V2000 5 -0.7510 2.8040 15.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -0.3750 3.5090 14.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 7 0.7700 4.8200 15.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 8 0.9540 4.3820 14.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1.0450 6.2170 15.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 10 1.1500 6.9520 14.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 11 0.9570 5.8800 13.3430 S 0 0 0 0 0 0 0 0 0 0 0 0 12 1.1700 6.7360 17.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -1.9210 2.8840 16.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 14 -0.4260 2.6550 13.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 15 0.2510 1.4220 12.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 16 -0.0690 3.4960 11.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 17 1.3710 8.4320 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 18 2.8360 8.7240 14.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 19 2.7030 9.7080 12.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 20 1.3610 9.3300 12.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 21 0.5330 8.9710 13.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 22 1.3730 7.9500 17.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 23 1.1230 5.9210 18.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 24 11 10 1 0 0 0 0 25 12 10 1 0 0 0 0 26 10 2 1 0 0 0 0 27 7 6 1 0 0 0 0 28 7 4 1 0 0 0 0 29 14 13 1 0 0 0 0 30 14 15 1 0 0 0 0 31 13 6 1 0 0 0 0 32 13 17 1 0 0 0 0 33 6 5 2 0 0 0 0 34 2 4 1 0 0 0 0 35 2 1 1 0 0 0 0 36 15 16 1 0 0 0 0 37 4 3 1 0 0 0 0 38 16 17 1 0 0 0 0 39 5 3 1 0 0 0 0 40 5 8 1 0 0 0 0 41 1 9 2 0 0 0 0 42 18 8 2 0 0 0 0 43 8 19 1 0 0 0 0 44A 1 45C7 46A 2 47C6 48A 3 49N4 50A 4 51C5 52A 5 53C3 54A 6 55C2 56A 7 57S1 58A 8 59C31 60A 9 61O71 62A 10 63C61 64A 11 65O62 66A 12 67C62 68A 13 69C14 70A 14 71C15 72A 15 73C16 74A 16 75C17 76A 17 77O18 78A 18 79O32 80A 19 81O31 82M END 83> <InstanceId> 843BFF_SFR_A_301 85 86> <ChemCompId> 87SFR 88 89> <PdbId> 903BFF 91 92> <ChainId> 93A 94 95> <ResidueNumber> 96301 97 98> <InsertionCode> 99 100 101> <Model> 1021 103 104> <AltIds> 105 106 107> <MissingHeavyAtoms> 1081 109 110> <ObservedFormula> 111C12 N O5 S 112 113> <Name> 114(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid 115 116> <SystematicName> 117(2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid 118 119> <Synonyms> 120FAROPENEM, unbound, hydrolyzed form 121 122> <Type> 123NON-POLYMER 124 125> <Formula> 126C12 H17 N O6 S 127 128> <MolecularWeight> 129303.331 130 131> <ModifiedDate> 1322017-04-11 133 134> <Parent> 135 136 137> <OneLetterCode> 138 139 140> <SubcomponentList> 141 142 143> <AmbiguousFlag> 144N 145 146> <InChI> 147InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,10,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,10-/m1/s1 148 149> <InChIKey> 150CGJDLFMMMJEANA-DAGMQNCNSA-N 151 152> <SMILES> 153C[C@H]([C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(=O)O)C(=O)O)O 154 155$$$$ 156