data_6T6 # _chem_comp.id 6T6 _chem_comp.name "(2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-10 _chem_comp.pdbx_modified_date 2014-09-05 _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 328.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6T6 _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 4B1E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6T6 C1 C1 C 0 1 N N N 5.600 3.197 -21.826 0.457 0.122 2.985 C1 6T6 1 6T6 C2 C2 C 0 1 N N R 5.463 2.323 -20.564 0.566 0.102 1.459 C2 6T6 2 6T6 N3 N3 N 0 1 N N N 6.264 2.925 -19.476 1.827 0.725 1.029 N3 6T6 3 6T6 C4 C4 C 0 1 N N N 5.432 3.433 -18.604 2.552 -0.277 0.337 C4 6T6 4 6T6 C5 C5 C 0 1 N N N 4.046 3.138 -19.026 1.854 -1.424 0.313 C5 6T6 5 6T6 N6 N6 N 0 1 N N N 4.069 2.471 -20.139 0.640 -1.282 0.970 N6 6T6 6 6T6 N7 N7 N 0 1 N N N 2.921 3.481 -18.319 2.290 -2.598 -0.291 N7 6T6 7 6T6 C8 C8 C 0 1 Y N N 5.742 4.168 -17.349 3.881 -0.087 -0.270 C8 6T6 8 6T6 C9 C9 C 0 1 Y N N 5.216 5.464 -17.165 4.139 1.037 -1.061 C9 6T6 9 6T6 C10 C10 C 0 1 Y N N 5.464 6.155 -15.983 5.385 1.208 -1.625 C10 6T6 10 6T6 C11 C11 C 0 1 Y N N 6.235 5.560 -14.980 6.380 0.270 -1.410 C11 6T6 11 6T6 C12 C12 C 0 1 Y N N 6.759 4.277 -15.155 6.133 -0.846 -0.628 C12 6T6 12 6T6 C13 C13 C 0 1 Y N N 6.507 3.573 -16.330 4.893 -1.028 -0.053 C13 6T6 13 6T6 C14 C14 C 0 1 Y N N 5.788 0.853 -20.826 -0.609 0.817 0.842 C14 6T6 14 6T6 C15 C15 C 0 1 Y N N 6.584 0.458 -21.907 -0.530 2.173 0.577 C15 6T6 15 6T6 C16 C16 C 0 1 Y N N 6.849 -0.886 -22.162 -1.604 2.835 0.010 C16 6T6 16 6T6 C17 C17 C 0 1 Y N N 6.339 -1.868 -21.322 -2.761 2.145 -0.294 C17 6T6 17 6T6 C18 C18 C 0 1 Y N N 5.537 -1.500 -20.229 -2.845 0.780 -0.029 C18 6T6 18 6T6 C19 C19 C 0 1 Y N N 5.281 -0.137 -19.988 -1.758 0.117 0.538 C19 6T6 19 6T6 C20 C20 C 0 1 Y N N 5.028 -2.528 -19.276 -4.086 0.034 -0.353 C20 6T6 20 6T6 C21 C21 C 0 1 Y N N 5.934 -3.363 -18.584 -5.180 0.690 -0.925 C21 6T6 21 6T6 C22 C22 C 0 1 Y N N 5.435 -4.295 -17.675 -6.314 -0.051 -1.209 C22 6T6 22 6T6 C23 C23 C 0 1 Y N N 4.060 -4.347 -17.451 -6.329 -1.403 -0.920 C23 6T6 23 6T6 N24 N24 N 0 1 Y N N 3.229 -3.543 -18.097 -5.281 -1.995 -0.379 N24 6T6 24 6T6 C25 C25 C 0 1 Y N N 3.657 -2.668 -19.001 -4.178 -1.332 -0.096 C25 6T6 25 6T6 H11C H11C H 0 0 N N N 5.008 2.758 -22.643 0.471 1.153 3.338 H11C 6T6 26 6T6 H12C H12C H 0 0 N N N 5.233 4.211 -21.611 -0.476 -0.353 3.289 H12C 6T6 27 6T6 H13C H13C H 0 0 N N N 6.657 3.245 -22.125 1.298 -0.421 3.417 H13C 6T6 28 6T6 H3 H3 H 0 1 N N N 6.828 2.224 -19.040 2.108 1.640 1.187 H3 6T6 29 6T6 H6 H6 H 0 1 N N N 3.554 2.965 -20.839 -0.035 -1.969 1.085 H6 6T6 30 6T6 H71N H71N H 0 0 N N N 2.109 3.171 -18.813 3.109 -2.601 -0.812 H71N 6T6 31 6T6 H72N H72N H 0 0 N N N 2.949 3.048 -17.418 1.776 -3.414 -0.191 H72N 6T6 32 6T6 H9 H9 H 0 1 N N N 4.620 5.920 -17.942 3.363 1.770 -1.230 H9 6T6 33 6T6 H13 H13 H 0 1 N N N 6.897 2.574 -16.458 4.703 -1.896 0.560 H13 6T6 34 6T6 H10 H10 H 0 1 N N N 5.062 7.147 -15.841 5.586 2.075 -2.236 H10 6T6 35 6T6 H11 H11 H 0 1 N N N 6.427 6.097 -14.063 7.355 0.409 -1.854 H11 6T6 36 6T6 H12 H12 H 0 1 N N N 7.361 3.830 -14.378 6.914 -1.573 -0.466 H12 6T6 37 6T6 H15 H15 H 0 1 N N N 7.002 1.211 -22.558 0.373 2.716 0.813 H15 6T6 38 6T6 H19 H19 H 0 1 N N N 4.680 0.146 -19.137 -1.817 -0.942 0.742 H19 6T6 39 6T6 H16 H16 H 0 1 N N N 7.452 -1.165 -23.014 -1.537 3.893 -0.195 H16 6T6 40 6T6 H17 H17 H 0 1 N N N 6.558 -2.909 -21.508 -3.599 2.664 -0.736 H17 6T6 41 6T6 H21 H21 H 0 1 N N N 6.997 -3.280 -18.757 -5.141 1.747 -1.140 H21 6T6 42 6T6 H25 H25 H 0 1 N N N 2.942 -2.057 -19.531 -3.339 -1.852 0.342 H25 6T6 43 6T6 H22 H22 H 0 1 N N N 6.102 -4.965 -17.153 -7.178 0.422 -1.651 H22 6T6 44 6T6 H23 H23 H 0 1 N N N 3.665 -5.056 -16.738 -7.212 -1.985 -1.140 H23 6T6 45 # 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 6T6 C1 C2 SING N N 1 6T6 C2 N3 SING N N 2 6T6 C2 N6 SING N N 3 6T6 C2 C14 SING N N 4 6T6 N3 C4 SING N N 5 6T6 C4 C5 DOUB N N 6 6T6 C4 C8 SING N N 7 6T6 C5 N6 SING N N 8 6T6 C5 N7 SING N N 9 6T6 C8 C9 SING Y N 10 6T6 C8 C13 DOUB Y N 11 6T6 C9 C10 DOUB Y N 12 6T6 C10 C11 SING Y N 13 6T6 C11 C12 DOUB Y N 14 6T6 C12 C13 SING Y N 15 6T6 C14 C15 SING Y N 16 6T6 C14 C19 DOUB Y N 17 6T6 C15 C16 DOUB Y N 18 6T6 C16 C17 SING Y N 19 6T6 C17 C18 DOUB Y N 20 6T6 C18 C19 SING Y N 21 6T6 C18 C20 SING N N 22 6T6 C20 C21 SING Y N 23 6T6 C20 C25 DOUB Y N 24 6T6 C21 C22 DOUB Y N 25 6T6 C22 C23 SING Y N 26 6T6 C23 N24 DOUB Y N 27 6T6 N24 C25 SING Y N 28 6T6 C1 H11C SING N N 29 6T6 C1 H12C SING N N 30 6T6 C1 H13C SING N N 31 6T6 N3 H3 SING N N 32 6T6 N6 H6 SING N N 33 6T6 N7 H71N SING N N 34 6T6 N7 H72N SING N N 35 6T6 C9 H9 SING N N 36 6T6 C13 H13 SING N N 37 6T6 C10 H10 SING N N 38 6T6 C11 H11 SING N N 39 6T6 C12 H12 SING N N 40 6T6 C15 H15 SING N N 41 6T6 C19 H19 SING N N 42 6T6 C16 H16 SING N N 43 6T6 C17 H17 SING N N 44 6T6 C21 H21 SING N N 45 6T6 C25 H25 SING N N 46 6T6 C22 H22 SING N N 47 6T6 C23 H23 SING N N 48 # 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 6T6 SMILES ACDLabs 12.01 "n4cccc(c1cc(ccc1)C2(NC(=C(N)N2)c3ccccc3)C)c4" 6T6 InChI InChI 1.03 "InChI=1S/C21H20N4/c1-21(24-19(20(22)25-21)15-7-3-2-4-8-15)18-11-5-9-16(13-18)17-10-6-12-23-14-17/h2-14,24-25H,22H2,1H3/t21-/m1/s1" 6T6 InChIKey InChI 1.03 BLSGQDNQCUBPGO-OAQYLSRUSA-N 6T6 SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4cccnc4" 6T6 SMILES CACTVS 3.385 "C[C]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4cccnc4" 6T6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]1(NC(=C(N1)N)c2ccccc2)c3cccc(c3)c4cccnc4" 6T6 SMILES "OpenEye OEToolkits" 1.9.2 "CC1(NC(=C(N1)N)c2ccccc2)c3cccc(c3)c4cccnc4" # 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 6T6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-methyl-5-phenyl-2-[3-(pyridin-3-yl)phenyl]-2,3-dihydro-1H-imidazol-4-amine" 6T6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-1,3-dihydroimidazol-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6T6 "Create component" 2012-07-10 EBI 6T6 "Initial release" 2012-10-05 RCSB 6T6 "Modify descriptor" 2014-09-05 RCSB #