data_2D6 # _chem_comp.id 2D6 _chem_comp.name "N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-23 _chem_comp.pdbx_modified_date 2013-12-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 448.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2D6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4MT9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 2D6 N4 N4 N 0 1 N N N -5.995 42.985 26.967 -0.716 2.048 -0.186 N4 2D6 1 2D6 C8 C8 C 0 1 N N N -4.632 43.054 26.770 0.486 1.438 -0.226 C8 2D6 2 2D6 O2 O2 O 0 1 N N N -3.934 42.064 26.500 0.607 0.375 -0.797 O2 2D6 3 2D6 C9 C9 C 0 1 N N N -3.974 44.445 26.810 1.678 2.078 0.437 C9 2D6 4 2D6 C10 C10 C 0 1 N N N -3.934 45.129 28.124 2.907 1.188 0.245 C10 2D6 5 2D6 S1 S1 S 0 1 N N N -3.525 44.014 29.605 4.339 1.956 1.041 S1 2D6 6 2D6 C11 C11 C 0 1 N N N -1.798 43.737 29.439 5.575 0.754 0.675 C11 2D6 7 2D6 N2 N2 N 0 1 N N N -1.254 42.678 30.131 6.847 0.972 1.120 N2 2D6 8 2D6 C12 C12 C 0 1 N N N 0.065 42.294 30.049 7.828 0.076 0.861 C12 2D6 9 2D6 O3 O3 O 0 1 N N N 0.524 41.349 30.696 8.967 0.255 1.251 O3 2D6 10 2D6 N3 N3 N 0 1 N N N -1.034 44.497 28.634 5.229 -0.309 -0.008 N3 2D6 11 2D6 C13 C13 C 0 1 Y N N 0.294 44.225 28.467 6.122 -1.268 -0.323 C13 2D6 12 2D6 C14 C14 C 0 1 Y N N 0.954 43.060 29.187 7.465 -1.122 0.092 C14 2D6 13 2D6 C15 C15 C 0 1 Y N N 2.366 42.782 28.994 8.402 -2.105 -0.225 C15 2D6 14 2D6 C16 C16 C 0 1 Y N N 3.160 43.651 28.110 8.010 -3.204 -0.938 C16 2D6 15 2D6 C17 C17 C 0 1 Y N N 2.532 44.792 27.420 6.691 -3.351 -1.349 C17 2D6 16 2D6 C18 C18 C 0 1 Y N N 1.102 45.076 27.605 5.753 -2.403 -1.051 C18 2D6 17 2D6 C19 C19 C 0 1 N N N -8.482 40.188 26.088 -4.109 1.855 -1.863 C19 2D6 18 2D6 C20 C20 C 0 1 N N N -7.519 41.331 25.893 -2.899 2.504 -1.189 C20 2D6 19 2D6 C21 C21 C 0 1 N N N -6.570 41.622 27.106 -1.875 1.426 -0.831 C21 2D6 20 2D6 C22 C22 C 0 1 N N N -7.274 41.465 28.486 -2.511 0.417 0.128 C22 2D6 21 2D6 C23 C23 C 0 1 N N N -8.214 40.293 28.583 -3.722 -0.233 -0.546 C23 2D6 22 2D6 C24 C24 C 0 1 N N N -9.243 40.208 27.439 -4.746 0.846 -0.905 C24 2D6 23 2D6 O1 O1 O 0 1 N N N -10.080 38.995 27.603 -5.876 0.240 -1.533 O1 2D6 24 2D6 C1 C1 C 0 1 Y N N -11.376 39.200 28.257 -6.840 -0.260 -0.719 C1 2D6 25 2D6 C2 C2 C 0 1 Y N N -11.751 40.545 28.688 -6.650 -0.265 0.658 C2 2D6 26 2D6 C3 C3 C 0 1 Y N N -13.015 40.757 29.312 -7.626 -0.770 1.488 C3 2D6 27 2D6 C4 C4 C 0 1 Y N N -13.851 39.647 29.494 -8.809 -1.279 0.944 C4 2D6 28 2D6 C5 C5 C 0 1 Y N N -13.504 38.270 29.082 -8.996 -1.272 -0.441 C5 2D6 29 2D6 C6 C6 C 0 1 Y N N -12.247 38.046 28.451 -8.017 -0.760 -1.263 C6 2D6 30 2D6 C7 C7 C 0 1 N N N -15.075 40.144 30.117 -9.826 -1.806 1.804 C7 2D6 31 2D6 N1 N1 N 0 1 N N N -16.006 40.620 30.607 -10.632 -2.224 2.486 N1 2D6 32 2D6 H1 H1 H 0 1 N N N -6.564 43.806 27.014 -0.814 2.896 0.274 H1 2D6 33 2D6 H2 H2 H 0 1 N N N -2.937 44.332 26.462 1.863 3.054 -0.011 H2 2D6 34 2D6 H3 H3 H 0 1 N N N -4.526 45.094 26.114 1.480 2.199 1.502 H3 2D6 35 2D6 H4 H4 H 0 1 N N N -3.171 45.920 28.073 2.723 0.211 0.693 H4 2D6 36 2D6 H5 H5 H 0 1 N N N -4.920 45.582 28.302 3.105 1.067 -0.820 H5 2D6 37 2D6 H6 H6 H 0 1 N N N -1.857 42.154 30.732 7.050 1.776 1.625 H6 2D6 38 2D6 H7 H7 H 0 1 N N N 2.830 41.945 29.495 9.430 -1.999 0.089 H7 2D6 39 2D6 H8 H8 H 0 1 N N N 4.211 43.451 27.966 8.734 -3.966 -1.186 H8 2D6 40 2D6 H9 H9 H 0 1 N N N 3.126 45.423 26.775 6.403 -4.227 -1.911 H9 2D6 41 2D6 H10 H10 H 0 1 N N N 0.650 45.917 27.101 4.731 -2.531 -1.376 H10 2D6 42 2D6 H11 H11 H 0 1 N N N -9.223 40.222 25.276 -4.839 2.623 -2.119 H11 2D6 43 2D6 H12 H12 H 0 1 N N N -7.915 39.247 26.028 -3.789 1.342 -2.770 H12 2D6 44 2D6 H13 H13 H 0 1 N N N -6.892 41.102 25.019 -2.445 3.223 -1.872 H13 2D6 45 2D6 H14 H14 H 0 1 N N N -8.106 42.240 25.695 -3.219 3.017 -0.283 H14 2D6 46 2D6 H15 H15 H 0 1 N N N -5.749 40.891 27.066 -1.554 0.913 -1.737 H15 2D6 47 2D6 H16 H16 H 0 1 N N N -6.497 41.346 29.255 -1.782 -0.352 0.384 H16 2D6 48 2D6 H17 H17 H 0 1 N N N -7.848 42.382 28.684 -2.832 0.930 1.035 H17 2D6 49 2D6 H18 H18 H 0 1 N N N -8.762 40.369 29.534 -3.401 -0.745 -1.452 H18 2D6 50 2D6 H19 H19 H 0 1 N N N -7.615 39.370 28.577 -4.175 -0.951 0.137 H19 2D6 51 2D6 H20 H20 H 0 1 N N N -9.882 41.103 27.470 -5.066 1.359 0.002 H20 2D6 52 2D6 H21 H21 H 0 1 N N N -11.075 41.373 28.535 -5.736 0.128 1.077 H21 2D6 53 2D6 H22 H22 H 0 1 N N N -13.319 41.742 29.634 -7.477 -0.774 2.558 H22 2D6 54 2D6 H23 H23 H 0 1 N N N -14.188 37.453 29.256 -9.908 -1.665 -0.865 H23 2D6 55 2D6 H24 H24 H 0 1 N N N -11.950 37.059 28.128 -8.163 -0.750 -2.333 H24 2D6 56 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 2D6 C20 C19 SING N N 1 2D6 C20 C21 SING N N 2 2D6 C19 C24 SING N N 3 2D6 O2 C8 DOUB N N 4 2D6 C8 C9 SING N N 5 2D6 C8 N4 SING N N 6 2D6 C9 C10 SING N N 7 2D6 N4 C21 SING N N 8 2D6 C21 C22 SING N N 9 2D6 C17 C18 DOUB Y N 10 2D6 C17 C16 SING Y N 11 2D6 C24 O1 SING N N 12 2D6 C24 C23 SING N N 13 2D6 O1 C1 SING N N 14 2D6 C18 C13 SING Y N 15 2D6 C16 C15 DOUB Y N 16 2D6 C10 S1 SING N N 17 2D6 C1 C6 DOUB Y N 18 2D6 C1 C2 SING Y N 19 2D6 C6 C5 SING Y N 20 2D6 C13 N3 SING N N 21 2D6 C13 C14 DOUB Y N 22 2D6 C22 C23 SING N N 23 2D6 N3 C11 DOUB N N 24 2D6 C2 C3 DOUB Y N 25 2D6 C15 C14 SING Y N 26 2D6 C5 C4 DOUB Y N 27 2D6 C14 C12 SING N N 28 2D6 C3 C4 SING Y N 29 2D6 C11 S1 SING N N 30 2D6 C11 N2 SING N N 31 2D6 C4 C7 SING N N 32 2D6 C12 N2 SING N N 33 2D6 C12 O3 DOUB N N 34 2D6 C7 N1 TRIP N N 35 2D6 N4 H1 SING N N 36 2D6 C9 H2 SING N N 37 2D6 C9 H3 SING N N 38 2D6 C10 H4 SING N N 39 2D6 C10 H5 SING N N 40 2D6 N2 H6 SING N N 41 2D6 C15 H7 SING N N 42 2D6 C16 H8 SING N N 43 2D6 C17 H9 SING N N 44 2D6 C18 H10 SING N N 45 2D6 C19 H11 SING N N 46 2D6 C19 H12 SING N N 47 2D6 C20 H13 SING N N 48 2D6 C20 H14 SING N N 49 2D6 C21 H15 SING N N 50 2D6 C22 H16 SING N N 51 2D6 C22 H17 SING N N 52 2D6 C23 H18 SING N N 53 2D6 C23 H19 SING N N 54 2D6 C24 H20 SING N N 55 2D6 C2 H21 SING N N 56 2D6 C3 H22 SING N N 57 2D6 C5 H23 SING N N 58 2D6 C6 H24 SING N N 59 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 2D6 SMILES ACDLabs 12.01 "N#Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=O)N2)CC3)cc4" 2D6 InChI InChI 1.03 "InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19-" 2D6 InChIKey InChI 1.03 MCMCBDOVNWSRNM-UAPYVXQJSA-N 2D6 SMILES_CANONICAL CACTVS 3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N" 2D6 SMILES CACTVS 3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)Oc4ccc(cc4)C#N" 2D6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N" 2D6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 2D6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide" 2D6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxidanylidene-3H-quinazolin-2-yl)sulfanyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2D6 "Create component" 2013-09-23 RCSB 2D6 "Initial release" 2013-12-25 RCSB #