11FBZ_CC1_A_150 2 RCSB PDB12061702283D 3Coordinates from PDB:1FBZ:A:150 Model:1 without hydrogens 4 45 48 0 0 0 0 999 V2000 5 19.8800 16.1840 15.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 6 20.4050 17.5070 15.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 7 20.0620 18.5280 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 8 20.6560 19.8600 14.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 9 21.3060 20.4620 13.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 10 22.6070 20.8380 13.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 11 23.1770 21.4440 12.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 12 23.3340 20.7120 14.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 13 19.5430 20.7690 15.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 14 20.2670 22.0430 15.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 15 20.2150 23.1160 14.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 16 20.9160 24.3010 14.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 17 20.8130 25.6760 13.7570 P 0 0 0 0 0 0 0 0 0 0 0 0 18 20.0490 26.8010 14.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 19 22.1910 26.1230 13.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 20 20.1330 25.1910 12.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 21 21.6790 24.4120 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 22 22.6130 25.9440 16.5820 P 0 0 0 0 0 0 0 0 0 0 0 0 23 23.6120 26.2390 15.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 24 21.6650 27.0880 16.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 25 23.3000 25.7480 17.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 26 21.7120 23.3210 17.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 27 21.0120 22.1450 16.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 28 19.4030 18.4070 13.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 29 20.5780 15.3480 16.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30 20.1930 13.8400 16.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 31 19.7650 13.3110 14.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 32 18.2730 13.6300 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 33 17.6480 14.8920 15.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 34 16.2680 14.8550 15.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 35 15.6140 15.9690 15.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 36 14.2640 15.9590 16.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 37 13.3860 14.8270 16.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 38 12.5800 14.3770 17.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 39 12.7410 12.8830 17.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 40 11.8950 12.5070 18.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 41 12.3160 13.3350 20.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 42 12.2150 14.8550 19.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 43 12.9760 15.2560 18.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 44 16.3660 17.1400 16.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 45 17.7390 17.1740 15.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 46 18.3900 16.0800 15.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 47 15.7050 18.3600 16.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 48 16.3120 19.5530 16.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 49 14.6170 18.2200 17.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 50 1 2 1 0 0 0 0 51 1 25 1 0 0 0 0 52 1 42 1 0 0 0 0 53 2 3 1 0 0 0 0 54 3 4 1 0 0 0 0 55 3 24 2 0 0 0 0 56 4 5 1 0 0 0 0 57 4 9 1 0 0 0 0 58 5 6 1 0 0 0 0 59 6 7 1 0 0 0 0 60 6 8 2 0 0 0 0 61 9 10 1 0 0 0 0 62 10 11 2 0 0 0 0 63 10 23 1 0 0 0 0 64 11 12 1 0 0 0 0 65 12 13 1 0 0 0 0 66 12 17 2 0 0 0 0 67 13 14 1 0 0 0 0 68 13 15 2 0 0 0 0 69 13 16 1 0 0 0 0 70 17 18 1 0 0 0 0 71 17 22 1 0 0 0 0 72 18 19 1 0 0 0 0 73 18 20 1 0 0 0 0 74 18 21 2 0 0 0 0 75 22 23 2 0 0 0 0 76 25 26 1 0 0 0 0 77 26 27 1 0 0 0 0 78 27 28 1 0 0 0 0 79 28 29 1 0 0 0 0 80 29 30 2 0 0 0 0 81 29 42 1 0 0 0 0 82 30 31 1 0 0 0 0 83 31 32 1 0 0 0 0 84 31 40 2 0 0 0 0 85 32 33 1 0 0 0 0 86 33 34 1 0 0 0 0 87 34 35 1 0 0 0 0 88 34 39 1 0 0 0 0 89 35 36 1 0 0 0 0 90 36 37 1 0 0 0 0 91 37 38 1 0 0 0 0 92 38 39 1 0 0 0 0 93 40 41 1 0 0 0 0 94 40 43 1 0 0 0 0 95 41 42 2 0 0 0 0 96 43 44 1 0 0 0 0 97 43 45 2 0 0 0 0 98A 1 99C1 100A 2 101N1 102A 3 103C2 104A 4 105CO 106A 5 107N2 108A 6 109C12 110A 7 111C13 112A 8 113O4 114A 9 115C4 116A 10 117C5 118A 11 119C6 120A 12 121C8 122A 13 123P2 124A 14 125OR1 126A 15 127OR2 128A 16 129OR3 130A 17 131C10 132A 18 133P1 134A 19 135OR4 136A 20 137OR5 138A 21 139OR6 140A 22 141C9 142A 23 143C7 144A 24 145O3 146A 25 147C11 148A 26 149C30 150A 27 151C28 152A 28 153C31 154A 29 155C19 156A 30 157C18 158A 31 159C17 160A 32 161O5 162A 33 163C20 164A 34 165C21 166A 35 167C22 168A 36 169C23 170A 37 171C24 172A 38 173C25 174A 39 175C26 176A 40 177C16 178A 41 179C15 180A 42 181C14 182A 43 183C27 184A 44 185N3 186A 45 187O6 188M END 189> <InstanceId> 1901FBZ_CC1_A_150 191 192> <ChemCompId> 193CC1 194 195> <PdbId> 1961FBZ 197 198> <ChainId> 199A 200 201> <ResidueNumber> 202150 203 204> <InsertionCode> 205 206 207> <Model> 2081 209 210> <AltIds> 211 212 213> <MissingHeavyAtoms> 2140 215 216> <ObservedFormula> 217C30 N3 O10 P2 218 219> <Name> 220{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID 221 222> <SystematicName> 223[5-[(2S)-2-acetamido-3-[[(9S)-2-aminocarbonyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid 224 225> <Synonyms> 226 227 228> <Type> 229NON-POLYMER 230 231> <Formula> 232C30 H41 N3 O10 P2 233 234> <MolecularWeight> 235665.608 236 237> <ModifiedDate> 2382011-06-04 239 240> <Parent> 241 242 243> <OneLetterCode> 244 245 246> <SubcomponentList> 247 248 249> <AmbiguousFlag> 250N 251 252> <InChI> 253InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1 254 255> <InChIKey> 256SPSGYTWOIGAABK-DQEYMECFSA-N 257 258> <SMILES> 259CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCc3c2cc(c(c3)OCC4CCCCC4)C(=O)N 260 261$$$$ 262