13W23_3RO_A_401 2 RCSB PDB12061711183D 3Coordinates from PDB:3W23:A:401 Model:1 without hydrogens 4 20 21 0 0 0 0 999 V2000 5 4.8680 17.2680 14.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 6 6.1010 17.3570 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 7 6.9100 18.2720 14.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 8 6.7390 15.9360 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 9 6.2940 15.0980 15.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 10 6.6650 13.7570 15.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 11 6.2210 13.0060 16.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 12 7.5600 13.3320 14.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 13 8.0990 14.1030 13.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 14 8.9070 13.5640 12.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 15 7.6590 15.4540 13.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 16 8.1710 16.2130 12.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 17 7.4990 15.8360 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 18 6.3000 16.3670 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 19 6.1800 17.6270 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 20 4.8600 18.0930 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 21 4.6510 19.7210 9.3650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22 3.7250 17.3990 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 23 3.8620 16.1460 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 24 5.1630 15.6040 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 25 17 16 1 0 0 0 0 26 16 15 2 0 0 0 0 27 16 18 1 0 0 0 0 28 15 14 1 0 0 0 0 29 18 19 2 0 0 0 0 30 14 13 1 0 0 0 0 31 14 20 2 0 0 0 0 32 13 12 1 0 0 0 0 33 19 20 1 0 0 0 0 34 12 11 1 0 0 0 0 35 10 9 2 0 0 0 0 36 11 9 1 0 0 0 0 37 11 4 2 0 0 0 0 38 9 8 1 0 0 0 0 39 2 3 2 0 0 0 0 40 2 4 1 0 0 0 0 41 2 1 1 0 0 0 0 42 4 5 1 0 0 0 0 43 8 6 1 0 0 0 0 44 5 6 1 0 0 0 0 45 6 7 2 0 0 0 0 46A 1 47OAA 48A 2 49CAN 50A 3 51OAD 52A 4 53CAQ 54A 5 55NAL 56A 6 57CAS 58A 7 59OAB 60A 8 61NAM 62A 9 63CAT 64A 10 65OAC 66A 11 67CAR 68A 12 69CAK 70A 13 71CAJ 72A 14 73CAP 74A 15 75CAI 76A 16 77CAO 78A 17 79CL1 80A 18 81CAG 82A 19 83CAF 84A 20 85CAH 86M END 87> <InstanceId> 883W23_3RO_A_401 89 90> <ChemCompId> 913RO 92 93> <PdbId> 943W23 95 96> <ChainId> 97A 98 99> <ResidueNumber> 100401 101 102> <InsertionCode> 103 104 105> <Model> 1061 107 108> <AltIds> 109 110 111> <MissingHeavyAtoms> 1120 113 114> <ObservedFormula> 115C13 N2 O4 Cl 116 117> <Name> 1185-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid 119 120> <SystematicName> 1215-[2-(3-chlorophenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid 122 123> <Synonyms> 124 125 126> <Type> 127NON-POLYMER 128 129> <Formula> 130C13 H11 Cl N2 O4 131 132> <MolecularWeight> 133294.69 134 135> <ModifiedDate> 1362013-11-22 137 138> <Parent> 139 140 141> <OneLetterCode> 142 143 144> <SubcomponentList> 145 146 147> <AmbiguousFlag> 148N 149 150> <InChI> 151InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20) 152 153> <InChIKey> 154QORUWPNKQKIBAJ-UHFFFAOYSA-N 155 156> <SMILES> 157c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O 158 159$$$$ 160