14CRB_7P0_A_1485 2 RCSB PDB12061712053D 3Coordinates from PDB:4CRB:A:1485 Model:1 without hydrogens 4 40 44 0 0 0 0 999 V2000 5 26.2000 9.5370 55.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6 25.3570 9.9080 55.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 7 27.1740 8.4730 55.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 8 28.3860 8.3750 54.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 9 29.2700 7.3790 55.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 10 28.9450 6.4940 56.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 11 27.7430 6.5930 56.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 12 26.8570 7.5880 56.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 13 27.4610 5.6350 57.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 14 28.3190 4.6720 58.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 15 29.6090 4.5560 57.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 16 30.4060 3.6780 57.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 17 29.8400 5.4800 56.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 18 26.2580 5.7780 58.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 19 26.3400 10.0950 53.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 20 25.6060 11.2790 53.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 21 24.8570 10.8830 52.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 22 25.2390 10.0020 51.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 23 26.5660 12.3950 53.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 24 27.5820 12.7140 54.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 25 27.1840 13.2180 55.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 26 28.9210 12.5150 53.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 27 28.1100 13.5210 56.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 28 29.8530 12.8100 54.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 29 29.4490 13.3140 56.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30 18.6600 11.2170 48.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 31 18.8700 11.3940 47.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32 20.0790 11.8940 47.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 33 21.0630 12.2140 48.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 34 20.8720 12.0500 49.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 35 19.6540 11.5460 49.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 36 20.3650 12.1350 45.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37 19.4020 11.3720 51.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 38 19.9170 10.4290 52.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 39 19.3750 10.5760 53.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 40 18.5080 11.6310 53.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 41 18.5170 12.1240 51.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 42 21.9770 12.4320 50.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 43 22.8470 11.2630 50.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 44 23.7030 11.6050 51.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 45 1 3 1 0 0 0 0 46 1 2 2 0 0 0 0 47 1 15 1 0 0 0 0 48 3 4 1 0 0 0 0 49 3 8 2 0 0 0 0 50 4 5 2 0 0 0 0 51 5 6 1 0 0 0 0 52 8 7 1 0 0 0 0 53 7 6 2 0 0 0 0 54 7 9 1 0 0 0 0 55 6 13 1 0 0 0 0 56 13 11 1 0 0 0 0 57 11 10 1 0 0 0 0 58 11 12 2 0 0 0 0 59 10 9 2 0 0 0 0 60 15 16 1 0 0 0 0 61 16 17 1 0 0 0 0 62 16 19 1 0 0 0 0 63 17 18 2 0 0 0 0 64 17 40 1 0 0 0 0 65 19 20 1 0 0 0 0 66 20 21 1 0 0 0 0 67 20 22 2 0 0 0 0 68 21 23 2 0 0 0 0 69 22 24 1 0 0 0 0 70 23 25 1 0 0 0 0 71 24 25 2 0 0 0 0 72 26 27 1 0 0 0 0 73 26 31 2 0 0 0 0 74 27 28 2 0 0 0 0 75 28 29 1 0 0 0 0 76 28 32 1 0 0 0 0 77 29 30 2 0 0 0 0 78 30 31 1 0 0 0 0 79 30 38 1 0 0 0 0 80 31 33 1 0 0 0 0 81 33 34 1 0 0 0 0 82 33 37 1 0 0 0 0 83 34 35 2 0 0 0 0 84 35 36 1 0 0 0 0 85 36 37 2 0 0 0 0 86 38 39 1 0 0 0 0 87 39 40 1 0 0 0 0 88 9 14 1 0 0 0 0 89A 1 90C20 91A 2 92O22 93A 3 94C21 95A 4 96C23 97A 5 98C24 99A 6 100C27 101A 7 102C26 103A 8 104C25 105A 9 106C31 107A 10 108C30 109A 11 110C29 111A 12 112O32 113A 13 114N28 115A 14 116O40 117A 15 118N19 119A 16 120C17 121A 17 122C16 123A 18 124O39 125A 19 126C18 127A 20 128C33 129A 21 130C34 131A 22 132C38 133A 23 134C35 135A 24 136C37 137A 25 138C36 139A 26 140C1 141A 27 142C2 143A 28 144C3 145A 29 146C4 147A 30 148C5 149A 31 150C6 151A 32 152CL7 153A 33 154N8 155A 34 156C9 157A 35 158N10 159A 36 160N11 161A 37 162N12 163A 38 164C13 165A 39 166C14 167A 40 168N15 169M END 170> <InstanceId> 1714CRB_7P0_A_1485 172 173> <ChemCompId> 1747P0 175 176> <PdbId> 1774CRB 178 179> <ChainId> 180A 181 182> <ResidueNumber> 1831485 184 185> <InsertionCode> 186 187 188> <Model> 1891 190 191> <AltIds> 192 193 194> <MissingHeavyAtoms> 1950 196 197> <ObservedFormula> 198C28 N7 O4 Cl 199 200> <Name> 201N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide 202 203> <SystematicName> 204N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide 205 206> <Synonyms> 207 208 209> <Type> 210non-polymer 211 212> <Formula> 213C28 H24 Cl N7 O4 214 215> <MolecularWeight> 216557.988 217 218> <ModifiedDate> 2192015-02-06 220 221> <Parent> 222 223 224> <OneLetterCode> 225 226 227> <SubcomponentList> 2287DM PHE BXR 229 230> <AmbiguousFlag> 231N 232 233> <InChI> 234InChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1 235 236> <InChIKey> 237JAUUPTJHJIUVMZ-QHCPKHFHSA-N 238 239> <SMILES> 240c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O 241 242$$$$ 243