15SVF_70P_A_502 2 RCSB PDB12061719273D 3Coordinates from PDB:5SVF:A:502 Model:1 without hydrogens 4 24 26 0 0 0 0 999 V2000 5 28.6600 26.4630 29.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 6 29.1360 25.1730 30.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 7 29.1290 24.1770 29.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 8 22.0840 23.0550 29.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 9 21.9710 25.1000 30.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 10 23.6640 28.2190 27.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 11 24.0270 23.3350 27.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 12 22.9240 22.3200 28.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 13 22.4580 24.3370 29.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 14 25.4140 23.0260 28.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 15 25.3670 22.8990 29.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 16 26.0520 21.7800 27.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 17 28.8670 26.2370 25.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 18 28.6550 24.4760 27.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 19 28.2000 25.7760 27.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 20 28.1980 26.7780 28.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 21 27.6980 26.0630 26.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 22 26.7010 27.1210 26.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 23 24.8490 28.2710 26.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 24 25.4870 27.1200 26.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 25 25.0860 25.9510 27.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 26 23.9130 25.8520 27.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 27 23.1310 27.0190 28.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 28 23.4680 24.5840 28.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 29 13 17 1 0 0 0 0 30 17 18 1 0 0 0 0 31 17 15 1 0 0 0 0 32 18 20 1 0 0 0 0 33 20 19 2 0 0 0 0 34 20 21 1 0 0 0 0 35 19 6 1 0 0 0 0 36 21 22 2 0 0 0 0 37 6 23 2 0 0 0 0 38 15 14 2 0 0 0 0 39 15 16 1 0 0 0 0 40 7 8 1 0 0 0 0 41 7 24 1 0 0 0 0 42 7 10 1 0 0 0 0 43 12 10 1 0 0 0 0 44 14 3 1 0 0 0 0 45 22 23 1 0 0 0 0 46 22 24 1 0 0 0 0 47 8 4 1 0 0 0 0 48 24 9 1 0 0 0 0 49 10 11 1 0 0 0 0 50 16 1 2 0 0 0 0 51 4 9 1 0 0 0 0 52 3 2 2 0 0 0 0 53 9 5 2 0 0 0 0 54 1 2 1 0 0 0 0 55A 1 56C1 57A 2 58C2 59A 3 60C3 61A 4 62O1 63A 5 64O2 65A 6 66C11 67A 7 68C12 69A 8 70C13 71A 9 72C14 73A 10 74C15 75A 11 76C16 77A 12 78C17 79A 13 80C18 81A 14 82C4 83A 15 84C5 85A 16 86C6 87A 17 88C7 89A 18 90N1 91A 19 92N2 93A 20 94C8 95A 21 96N3 97A 22 98C9 99A 23 100C10 101A 24 102N4 103M END 104> <InstanceId> 1055SVF_70P_A_502 106 107> <ChemCompId> 10870P 109 110> <PdbId> 1115SVF 112 113> <ChainId> 114A 115 116> <ResidueNumber> 117502 118 119> <InsertionCode> 120 121 122> <Model> 1231 124 125> <AltIds> 126 127 128> <MissingHeavyAtoms> 1290 130 131> <ObservedFormula> 132C18 N4 O2 133 134> <Name> 135(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one 136 137> <SystematicName> 138(4~{S})-3-[2-[[(1~{S})-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one 139 140> <Synonyms> 141 142 143> <Type> 144NON-POLYMER 145 146> <Formula> 147C18 H22 N4 O2 148 149> <MolecularWeight> 150326.393 151 152> <ModifiedDate> 1532017-02-03 154 155> <Parent> 156 157 158> <OneLetterCode> 159 160 161> <SubcomponentList> 162 163 164> <AmbiguousFlag> 165N 166 167> <InChI> 168InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1 169 170> <InChIKey> 171CUTPLPKYQGWUBC-DZGCQCFKSA-N 172 173> <SMILES> 174C[C@@H](c1ccccc1)Nc2nccc(n2)N3[C@H](COC3=O)C(C)C 175 176$$$$ 177