13FC8_IFA_A_3000 2 RCSB PDB12061708343D 3Coordinates from PDB:3FC8:A:3000 Model:1 without hydrogens 4 25 26 0 0 0 0 999 V2000 5 21.2200 -2.3560 -7.9650 F 0 0 0 0 0 0 0 0 0 0 0 0 6 21.1810 -1.1600 -8.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 7 21.2000 -1.1490 -9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 8 21.1510 0.0470 -10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 9 21.1690 0.0430 -12.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 10 21.0970 1.2400 -9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 11 21.0980 1.2210 -8.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 12 21.1210 0.0130 -7.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 13 21.1330 -0.0300 -6.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 14 20.1650 0.6540 -5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 15 22.0610 -0.7330 -5.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 16 22.1000 -0.7980 -4.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 17 23.6320 -1.9410 -3.2100 I 0 0 0 0 0 0 0 0 0 0 0 0 18 21.2140 -0.0970 -3.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 19 21.0660 -0.0590 -1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 20 20.1730 0.6250 -4.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 21 18.9600 1.4680 -3.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 22 18.0810 2.0320 -4.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 23 18.8540 1.5080 -2.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 24 17.8470 2.1350 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 25 16.6480 1.1860 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 26 15.9400 0.9830 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 27 16.0840 1.7740 0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 28 15.0680 -0.1700 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 29 13.9880 -0.1250 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30 1 2 1 0 0 0 0 31 2 3 1 0 0 0 0 32 2 8 2 0 0 0 0 33 3 4 2 0 0 0 0 34 4 5 1 0 0 0 0 35 4 6 1 0 0 0 0 36 6 7 2 0 0 0 0 37 7 8 1 0 0 0 0 38 8 9 1 0 0 0 0 39 9 10 2 0 0 0 0 40 9 11 1 0 0 0 0 41 10 16 1 0 0 0 0 42 11 12 2 0 0 0 0 43 12 13 1 0 0 0 0 44 12 14 1 0 0 0 0 45 14 16 2 0 0 0 0 46 14 15 1 0 0 0 0 47 16 17 1 0 0 0 0 48 17 18 2 0 0 0 0 49 17 19 1 0 0 0 0 50 19 20 1 0 0 0 0 51 20 21 1 0 0 0 0 52 21 22 1 0 0 0 0 53 22 24 1 0 0 0 0 54 22 23 2 0 0 0 0 55 24 25 1 0 0 0 0 56A 1 57FAF 58A 2 59CAT 60A 3 61CAJ 62A 4 63CAS 64A 5 65FAE 66A 6 67CAH 68A 7 69CAI 70A 8 71CAY 72A 9 73CAW 74A 10 75CAL 76A 11 77CAK 78A 12 79CAU 80A 13 81IAG 82A 14 83CAV 84A 15 85OAD 86A 16 87CAX 88A 17 89CAR 90A 18 91OAC 92A 19 93NAO 94A 20 95CAM 96A 21 97CAN 98A 22 99CAQ 100A 23 101OAB 102A 24 103OAP 104A 25 105CAA 106M END 107> <InstanceId> 1083FC8_IFA_A_3000 109 110> <ChemCompId> 111IFA 112 113> <PdbId> 1143FC8 115 116> <ChainId> 117A 118 119> <ResidueNumber> 1203000 121 122> <InsertionCode> 123 124 125> <Model> 1261 127 128> <AltIds> 129 130 131> <MissingHeavyAtoms> 1320 133 134> <ObservedFormula> 135C17 N O4 F2 I 136 137> <Name> 138METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE 139 140> <SystematicName> 141methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate 142 143> <Synonyms> 144 145 146> <Type> 147NON-POLYMER 148 149> <Formula> 150C17 H14 F2 I N O4 151 152> <MolecularWeight> 153461.199 154 155> <ModifiedDate> 1562011-06-04 157 158> <Parent> 159 160 161> <OneLetterCode> 162 163 164> <SubcomponentList> 165 166 167> <AmbiguousFlag> 168 169 170> <InChI> 171InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24) 172 173> <InChIKey> 174ZMRRBWRMQPQQAN-UHFFFAOYSA-N 175 176> <SMILES> 177COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F 178 179$$$$ 180