12GHM_LIC_A_353 2 RCSB PDB12061705413D 3Coordinates from PDB:2GHM:A:353 Model:1 without hydrogens 4 33 35 0 0 0 0 999 V2000 5 3.5510 -0.8320 20.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1.9490 -3.2700 22.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 7 2.9090 -5.5540 22.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 8 4.6480 -5.3020 24.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 9 5.3000 -0.6520 16.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 10 5.4630 -0.5120 19.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 11 3.9440 -0.9670 16.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 12 3.8120 -2.7800 25.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13 3.7710 -4.2660 24.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 14 4.6380 -6.4780 23.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 15 3.7780 -6.5900 22.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 16 2.8960 -4.3930 22.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 17 2.7480 -2.1330 22.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 18 3.1910 -2.0050 20.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 19 3.3020 -2.9660 20.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 20 4.1120 -0.8160 19.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 21 6.0590 -0.4010 17.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 22 5.9560 -0.5410 15.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 23 5.3500 0.2910 14.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 24 3.3290 -1.0490 18.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 25 3.3440 0.4200 21.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26 3.3930 1.5440 20.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 27 3.1710 2.7940 20.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 28 2.8920 2.8790 22.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 29 2.8090 1.7950 22.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 30 3.0430 0.5790 22.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 31 2.4780 1.9980 24.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 32 2.4150 0.8710 25.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 33 3.0840 1.2850 26.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 34 0.9810 0.3870 25.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 35 0.9320 -0.7730 26.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 36 0.2170 1.4590 25.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 37 0.2590 -0.0080 24.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 38 1 14 1 0 0 0 0 39 1 16 1 0 0 0 0 40 1 21 1 0 0 0 0 41 2 12 1 0 0 0 0 42 2 13 1 0 0 0 0 43 3 11 2 0 0 0 0 44 3 12 1 0 0 0 0 45 4 9 1 0 0 0 0 46 4 10 2 0 0 0 0 47 5 7 2 0 0 0 0 48 5 17 1 0 0 0 0 49 5 18 1 0 0 0 0 50 6 16 1 0 0 0 0 51 6 17 2 0 0 0 0 52 7 20 1 0 0 0 0 53 8 9 1 0 0 0 0 54 9 12 2 0 0 0 0 55 10 11 1 0 0 0 0 56 13 14 1 0 0 0 0 57 14 15 2 0 0 0 0 58 16 20 2 0 0 0 0 59 18 19 1 0 0 0 0 60 21 22 1 0 0 0 0 61 21 26 2 0 0 0 0 62 22 23 2 0 0 0 0 63 23 24 1 0 0 0 0 64 24 25 2 0 0 0 0 65 25 26 1 0 0 0 0 66 25 27 1 0 0 0 0 67 27 28 1 0 0 0 0 68 28 29 1 0 0 0 0 69 28 30 1 0 0 0 0 70 30 31 1 0 0 0 0 71 30 32 1 0 0 0 0 72 30 33 1 0 0 0 0 73A 1 74N1 75A 2 76C7 77A 3 78C13 79A 4 80C15 81A 5 82C21 83A 6 84C22 85A 7 86C24 87A 8 88CL16 89A 9 90C12 91A 10 92C11 93A 11 94C14 95A 12 96C9 97A 13 98N5 99A 14 100C1 101A 15 102O4 103A 16 104C2 105A 17 106C25 107A 18 108O30 109A 19 110C31 111A 20 112C23 113A 21 114C3 115A 22 116C35 117A 23 118C37 119A 24 120N39 121A 25 122C41 123A 26 124N42 125A 27 126N36 127A 28 128C43 129A 29 130C45 131A 30 132C47 133A 31 134C53 135A 32 136O52 137A 33 138C51 139M END 140> <InstanceId> 1412GHM_LIC_A_353 142 143> <ChemCompId> 144LIC 145 146> <PdbId> 1472GHM 148 149> <ChainId> 150A 151 152> <ResidueNumber> 153353 154 155> <InsertionCode> 156 157 158> <Model> 1591 160 161> <AltIds> 162 163 164> <MissingHeavyAtoms> 1650 166 167> <ObservedFormula> 168C24 N5 O3 Cl 169 170> <Name> 1713-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA 172 173> <SystematicName> 1743-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methyl-butan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea 175 176> <Synonyms> 1773-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE 178 179> <Type> 180NON-POLYMER 181 182> <Formula> 183C24 H28 Cl N5 O3 184 185> <MolecularWeight> 186469.964 187 188> <ModifiedDate> 1892011-06-04 190 191> <Parent> 192 193 194> <OneLetterCode> 195 196 197> <SubcomponentList> 198 199 200> <AmbiguousFlag> 201N 202 203> <InChI> 204InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1 205 206> <InChIKey> 207ZHBOBAJCKHPQBT-INIZCTEOSA-N 208 209> <SMILES> 210C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl 211 212$$$$ 213