13FR4_F8A_A_501 2 RCSB PDB12061708383D 3Coordinates from PDB:3FR4:A:501 Model:1 without hydrogens 4 27 30 0 0 0 0 999 V2000 5 20.3950 4.6200 -4.4170 F 0 0 0 0 0 0 0 0 0 0 0 0 6 20.7030 4.9190 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 7 21.9640 5.2030 -3.0900 F 0 0 0 0 0 0 0 0 0 0 0 0 8 19.9950 5.9550 -2.7770 F 0 0 0 0 0 0 0 0 0 0 0 0 9 20.4010 3.7500 -2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 10 19.9760 2.5550 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 11 19.6820 1.4850 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 12 19.7740 1.5780 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 13 20.1640 2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 20.4800 3.8660 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 15 20.9260 5.1790 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 16 21.4570 5.0260 1.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 17 22.7140 4.5740 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 18 23.8180 4.1210 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 19 24.8850 3.4450 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 20 25.2600 4.3070 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 21 24.1770 4.1370 3.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 22 22.9100 4.5650 2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 23 20.7670 5.3270 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 24 21.6440 5.0790 3.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 25 21.1880 5.3230 4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26 19.8870 5.8090 4.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 27 19.0280 6.0820 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 28 19.3660 5.8490 2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 29 18.2880 6.2340 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30 17.7130 7.3010 1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 31 17.8730 5.4740 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 32 1 2 1 0 0 0 0 33 2 3 1 0 0 0 0 34 2 4 1 0 0 0 0 35 2 5 1 0 0 0 0 36 6 5 2 0 0 0 0 37 5 10 1 0 0 0 0 38 6 7 1 0 0 0 0 39 7 8 2 0 0 0 0 40 8 9 1 0 0 0 0 41 10 9 2 0 0 0 0 42 10 11 1 0 0 0 0 43 11 12 1 0 0 0 0 44 12 13 1 0 0 0 0 45 12 19 1 0 0 0 0 46 14 13 1 0 0 0 0 47 13 18 2 0 0 0 0 48 14 15 1 0 0 0 0 49 15 16 1 0 0 0 0 50 16 17 1 0 0 0 0 51 18 17 1 0 0 0 0 52 18 20 1 0 0 0 0 53 19 24 1 0 0 0 0 54 19 20 2 0 0 0 0 55 20 21 1 0 0 0 0 56 21 22 2 0 0 0 0 57 23 22 1 0 0 0 0 58 24 23 2 0 0 0 0 59 25 24 1 0 0 0 0 60 27 25 2 0 0 0 0 61 25 26 1 0 0 0 0 62A 1 63F27 64A 2 65C24 66A 3 67F25 68A 4 69F26 70A 5 71C19 72A 6 73C20 74A 7 75C21 76A 8 77C22 78A 9 79C23 80A 10 81C18 82A 11 83C17 84A 12 85N9 86A 13 87C8 88A 14 89C16 90A 15 91C15 92A 16 93C14 94A 17 95C13 96A 18 97C7 98A 19 99C1 100A 20 101C6 102A 21 103C5 104A 22 105C4 106A 23 107C3 108A 24 109C2 110A 25 111C10 112A 26 113O12 114A 27 115O11 116M END 117> <InstanceId> 1183FR4_F8A_A_501 119 120> <ChemCompId> 121F8A 122 123> <PdbId> 1243FR4 125 126> <ChainId> 127A 128 129> <ResidueNumber> 130501 131 132> <InsertionCode> 133 134 135> <Model> 1361 137 138> <AltIds> 139 140 141> <MissingHeavyAtoms> 1420 143 144> <ObservedFormula> 145C21 N O2 F3 146 147> <Name> 1489-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid 149 150> <SystematicName> 1519-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid 152 153> <Synonyms> 154 155 156> <Type> 157NON-POLYMER 158 159> <Formula> 160C21 H18 F3 N O2 161 162> <MolecularWeight> 163373.368 164 165> <ModifiedDate> 1662011-06-04 167 168> <Parent> 169 170 171> <OneLetterCode> 172 173 174> <SubcomponentList> 175 176 177> <AmbiguousFlag> 178N 179 180> <InChI> 181InChI=1S/C21H18F3NO2/c22-21(23,24)17-10-3-1-6-13(17)12-25-18-11-4-2-7-14(18)15-8-5-9-16(19(15)25)20(26)27/h1,3,5-6,8-10H,2,4,7,11-12H2,(H,26,27) 182 183> <InChIKey> 184XAYKLHUEULGGGJ-UHFFFAOYSA-N 185 186> <SMILES> 187c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F 188 189$$$$ 190