14HTX_19F_A_1003 2 RCSB PDB12061712553D 3Coordinates from PDB:4HTX:A:1003 Model:1 without hydrogens 4 35 38 0 0 0 0 999 V2000 5 -13.0200 27.3340 22.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -12.8850 28.2860 23.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 7 -12.8690 27.7290 24.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -12.9750 26.3600 24.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -12.7370 28.6160 25.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -12.6350 29.9400 25.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 11 -12.5040 30.7650 26.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -12.7080 28.1410 26.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -12.8110 26.7670 27.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -12.9580 25.8780 26.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -13.0680 24.5100 26.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -14.3840 24.0080 26.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -15.2560 23.8620 27.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 18 -16.5300 23.3390 26.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -17.2640 23.2430 27.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 20 -14.8270 23.6060 24.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 21 -16.0110 23.1260 24.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 22 -16.9060 22.9700 25.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -18.0080 22.4420 25.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -19.3310 22.0540 25.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -17.8170 22.2620 23.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 26 -16.5930 22.7140 23.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -15.9120 22.6760 22.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -14.6030 21.8660 22.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -14.8790 20.4440 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -14.0770 21.8350 20.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 31 -15.7350 24.0450 21.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32 -17.0970 24.6660 21.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 33 -16.8260 25.9720 20.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 34 -18.0110 26.5380 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 35 -18.2980 26.4170 18.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 36 -19.4580 26.9590 17.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 37 -20.3470 27.6340 18.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 38 -20.0670 27.7550 20.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 39 -18.9010 27.2150 20.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 40 32 31 2 0 0 0 0 41 32 33 1 0 0 0 0 42 31 30 1 0 0 0 0 43 33 34 2 0 0 0 0 44 30 29 1 0 0 0 0 45 30 35 2 0 0 0 0 46 34 35 1 0 0 0 0 47 29 28 1 0 0 0 0 48 26 24 1 0 0 0 0 49 28 27 1 0 0 0 0 50 27 23 1 0 0 0 0 51 1 2 1 0 0 0 0 52 23 24 1 0 0 0 0 53 23 22 1 0 0 0 0 54 24 25 1 0 0 0 0 55 2 3 1 0 0 0 0 56 22 21 2 0 0 0 0 57 22 17 1 0 0 0 0 58 21 19 1 0 0 0 0 59 3 4 2 0 0 0 0 60 3 5 1 0 0 0 0 61 4 10 1 0 0 0 0 62 17 16 1 0 0 0 0 63 17 18 1 0 0 0 0 64 16 12 2 0 0 0 0 65 19 18 2 0 0 0 0 66 19 20 1 0 0 0 0 67 6 5 1 0 0 0 0 68 6 7 1 0 0 0 0 69 5 8 2 0 0 0 0 70 18 14 1 0 0 0 0 71 10 11 1 0 0 0 0 72 10 9 2 0 0 0 0 73 12 11 1 0 0 0 0 74 12 13 1 0 0 0 0 75 8 9 1 0 0 0 0 76 14 13 1 0 0 0 0 77 14 15 2 0 0 0 0 78A 1 79CAB 80A 2 81OAW 82A 3 83CBC 84A 4 85CAN 86A 5 87CBB 88A 6 89OAV 90A 7 91CAA 92A 8 93CAM 94A 9 95CAL 96A 10 97CAY 98A 11 99CAR 100A 12 101CBA 102A 13 103NAU 104A 14 105CBE 106A 15 107OAE 108A 16 109NAT 110A 17 111NBI 112A 18 113CBF 114A 19 115CAZ 116A 20 117CAC 118A 21 119NAS 120A 22 121CBD 122A 23 123CBH 124A 24 125CBG 126A 25 127CAD 128A 26 129OAF 130A 27 131CAQ 132A 28 133CAO 134A 29 135CAP 136A 30 137CAX 138A 31 139CAJ 140A 32 141CAH 142A 33 143CAG 144A 34 145CAI 146A 35 147CAK 148M END 149> <InstanceId> 1504HTX_19F_A_1003 151 152> <ChemCompId> 15319F 154 155> <PdbId> 1564HTX 157 158> <ChainId> 159A 160 161> <ResidueNumber> 1621003 163 164> <InsertionCode> 165 166 167> <Model> 1681 169 170> <AltIds> 171 172 173> <MissingHeavyAtoms> 1740 175 176> <ObservedFormula> 177C27 N4 O4 178 179> <Name> 1802-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one 181 182> <SystematicName> 1832-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-[(2R,3R)-2-oxidanyl-6-phenyl-hexan-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one 184 185> <Synonyms> 186BAY60-7550 187 188> <Type> 189NON-POLYMER 190 191> <Formula> 192C27 H32 N4 O4 193 194> <MolecularWeight> 195476.567 196 197> <ModifiedDate> 1982013-08-23 199 200> <Parent> 201 202 203> <OneLetterCode> 204 205 206> <SubcomponentList> 207 208 209> <AmbiguousFlag> 210N 211 212> <InChI> 213InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1 214 215> <InChIKey> 216MYTWFJKBZGMYCS-NQIIRXRSSA-N 217 218> <SMILES> 219Cc1c2n(c(n1)[C@@H](CCCc3ccccc3)[C@@H](C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC 220 221$$$$ 222