14I1R_LZU_A_801 2 RCSB PDB12061712563D 3Coordinates from PDB:4I1R:A:801 Model:1 without hydrogens 4 25 28 0 0 0 0 999 V2000 5 -28.9170 -13.1650 23.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -29.9090 -19.8230 21.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -27.5770 -12.1240 17.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -26.1820 -11.9450 17.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -32.6390 -13.2430 21.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -32.2090 -12.3470 22.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -31.5610 -13.8190 21.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -28.0530 -13.3290 18.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -25.2980 -12.9410 18.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -25.7950 -19.1670 20.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -25.0050 -18.0850 20.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -29.2510 -14.6600 20.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -31.0580 -12.9110 23.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -29.2080 -15.4370 19.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -27.8300 -17.8570 20.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -30.4000 -14.3770 21.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -27.2120 -19.0750 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -27.1440 -14.3480 18.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -27.0370 -16.7180 19.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -25.7920 -14.1850 18.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -25.6770 -16.8210 19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -29.9790 -13.4090 22.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 27 -27.7510 -15.5700 19.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 28 -28.2720 -20.4300 20.9920 S 0 0 0 0 0 0 0 0 0 0 0 0 29 -24.7670 -15.3730 19.4760 S 0 0 0 0 0 0 0 0 0 0 0 0 30 4 3 2 0 0 0 0 31 4 9 1 0 0 0 0 32 3 8 1 0 0 0 0 33 9 20 2 0 0 0 0 34 8 18 2 0 0 0 0 35 20 18 1 0 0 0 0 36 20 25 1 0 0 0 0 37 18 23 1 0 0 0 0 38 23 14 1 0 0 0 0 39 23 19 1 0 0 0 0 40 25 21 1 0 0 0 0 41 14 12 1 0 0 0 0 42 19 21 2 0 0 0 0 43 19 15 1 0 0 0 0 44 21 11 1 0 0 0 0 45 11 10 2 0 0 0 0 46 15 17 2 0 0 0 0 47 17 10 1 0 0 0 0 48 17 24 1 0 0 0 0 49 24 2 1 0 0 0 0 50 12 16 1 0 0 0 0 51 7 16 1 0 0 0 0 52 7 5 1 0 0 0 0 53 16 22 1 0 0 0 0 54 5 6 1 0 0 0 0 55 22 13 1 0 0 0 0 56 22 1 1 0 0 0 0 57 6 13 1 0 0 0 0 58A 1 59CAA 60A 2 61CAB 62A 3 63CAC 64A 4 65CAD 66A 5 67CAE 68A 6 69CAF 70A 7 71CAG 72A 8 73CAH 74A 9 75CAI 76A 10 77CAJ 78A 11 79CAK 80A 12 81CAL 82A 13 83CAM 84A 14 85CAN 86A 15 87CAO 88A 16 89CAP 90A 17 91CAQ 92A 18 93CAR 94A 19 95CAS 96A 20 97CAT 98A 21 99CAU 100A 22 101NAV 102A 23 103NAW 104A 24 105SAX 106A 25 107SAY 108M END 109> <InstanceId> 1104I1R_LZU_A_801 111 112> <ChemCompId> 113LZU 114 115> <PdbId> 1164I1R 117 118> <ChainId> 119A 120 121> <ResidueNumber> 122801 123 124> <InsertionCode> 125 126 127> <Model> 1281 129 130> <AltIds> 131 132 133> <MissingHeavyAtoms> 1340 135 136> <ObservedFormula> 137C21 N2 S2 138 139> <Name> 14010-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine 141 142> <SystematicName> 14310-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanyl-phenothiazine 144 145> <Synonyms> 146Thioridazine 147 148> <Type> 149NON-POLYMER 150 151> <Formula> 152C21 H26 N2 S2 153 154> <MolecularWeight> 155370.575 156 157> <ModifiedDate> 1582013-08-23 159 160> <Parent> 161 162 163> <OneLetterCode> 164 165 166> <SubcomponentList> 167 168 169> <AmbiguousFlag> 170N 171 172> <InChI> 173InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1 174 175> <InChIKey> 176KLBQZWRITKRQQV-INIZCTEOSA-N 177 178> <SMILES> 179CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC 180 181$$$$ 182