data_4JV # _chem_comp.id 4JV _chem_comp.name "5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-24 _chem_comp.pdbx_modified_date 2015-09-04 _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 280.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JV _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 4YUZ _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 4JV C11 C1 C 0 1 Y N N -4.124 -20.862 -55.491 2.342 -2.906 -0.001 C11 4JV 1 4JV C18 C2 C 0 1 Y N N -1.746 -16.314 -58.438 -4.594 0.330 -1.197 C18 4JV 2 4JV C19 C3 C 0 1 Y N N -4.126 -16.227 -58.226 -4.588 0.340 1.197 C19 4JV 3 4JV C16 C4 C 0 1 Y N N -1.657 -16.571 -57.084 -3.391 -0.351 -1.197 C16 4JV 4 4JV C17 C5 C 0 1 Y N N -4.025 -16.504 -56.865 -3.391 -0.353 1.197 C17 4JV 5 4JV C5 C6 C 0 1 Y N N -5.258 -21.283 -54.828 3.438 -2.094 -0.001 C5 4JV 6 4JV C8 C7 C 0 1 Y N N -3.619 -19.582 -55.346 1.057 -2.378 -0.000 C8 4JV 7 4JV C1 C8 C 0 1 Y N N -5.454 -19.141 -53.835 1.970 -0.155 -0.000 C1 4JV 8 4JV C20 C9 C 0 1 Y N N -2.986 -16.138 -59.012 -5.192 0.676 -0.000 C20 4JV 9 4JV C15 C10 C 0 1 Y N N -2.778 -16.673 -56.301 -2.790 -0.693 -0.000 C15 4JV 10 4JV C2 C11 C 0 1 Y N N -5.960 -20.430 -53.984 3.276 -0.703 -0.001 C2 4JV 11 4JV C3 C12 C 0 1 Y N N -4.296 -18.721 -54.501 0.858 -1.011 0.000 C3 4JV 12 4JV C4 C13 C 0 1 Y N N -6.167 -18.328 -52.982 1.832 1.253 0.001 C4 4JV 13 4JV C12 C14 C 0 1 Y N N -7.667 -20.012 -52.526 4.141 1.438 0.001 C12 4JV 14 4JV C21 C15 C 0 1 N N N -3.084 -15.825 -60.480 -6.503 1.419 -0.000 C21 4JV 15 4JV C13 C16 C 0 1 N N N -2.605 -16.989 -54.864 -1.480 -1.437 -0.000 C13 4JV 16 4JV N6 N1 N 0 1 Y N N -7.052 -20.870 -53.360 4.326 0.132 -0.000 N6 4JV 17 4JV N9 N2 N 0 1 Y N N -7.252 -18.766 -52.327 2.932 1.993 0.001 N9 4JV 18 4JV N10 N3 N 0 1 N N N -5.757 -17.005 -52.768 0.586 1.842 0.001 N10 4JV 19 4JV N14 N4 N 0 1 N N N -8.824 -20.363 -51.803 5.250 2.264 0.001 N14 4JV 20 4JV O7 O1 O 0 1 N N N -3.848 -17.415 -54.322 -0.400 -0.501 0.000 O7 4JV 21 4JV H1 H1 H 0 1 N N N -3.614 -21.554 -56.145 2.474 -3.978 -0.006 H1 4JV 22 4JV H2 H2 H 0 1 N N N -0.852 -16.252 -59.041 -5.063 0.597 -2.133 H2 4JV 23 4JV H3 H3 H 0 1 N N N -5.098 -16.080 -58.673 -5.058 0.606 2.132 H3 4JV 24 4JV H4 H4 H 0 1 N N N -0.684 -16.694 -56.632 -2.921 -0.618 -2.133 H4 4JV 25 4JV H5 H5 H 0 1 N N N -4.914 -16.586 -56.257 -2.927 -0.627 2.132 H5 4JV 26 4JV H6 H6 H 0 1 N N N -5.607 -22.295 -54.967 4.429 -2.523 -0.001 H6 4JV 27 4JV H7 H7 H 0 1 N N N -2.730 -19.267 -55.872 0.205 -3.042 -0.001 H7 4JV 28 4JV H8 H8 H 0 1 N N N -3.164 -16.762 -61.051 -7.326 0.705 0.004 H8 4JV 29 4JV H9 H9 H 0 1 N N N -3.975 -15.207 -60.664 -6.563 2.049 0.888 H9 4JV 30 4JV H10 H10 H 0 1 N N N -2.185 -15.277 -60.799 -6.567 2.043 -0.892 H10 4JV 31 4JV H11 H11 H 0 1 N N N -1.861 -17.792 -54.752 -1.418 -2.064 0.889 H11 4JV 32 4JV H12 H12 H 0 1 N N N -2.260 -16.092 -54.330 -1.417 -2.063 -0.891 H12 4JV 33 4JV H13 H13 H 0 1 N N N -6.377 -16.564 -52.118 -0.185 1.344 0.316 H13 4JV 34 4JV H14 H14 H 0 1 N N N -4.828 -17.000 -52.398 0.479 2.753 -0.314 H14 4JV 35 4JV H15 H15 H 0 1 N N N -9.078 -21.306 -52.017 5.137 3.228 0.002 H15 4JV 36 4JV H16 H16 H 0 1 N N N -8.642 -20.281 -50.823 6.141 1.881 0.001 H16 4JV 37 # 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 4JV C21 C20 SING N N 1 4JV C20 C18 DOUB Y N 2 4JV C20 C19 SING Y N 3 4JV C18 C16 SING Y N 4 4JV C19 C17 DOUB Y N 5 4JV C16 C15 DOUB Y N 6 4JV C17 C15 SING Y N 7 4JV C15 C13 SING N N 8 4JV C11 C8 DOUB Y N 9 4JV C11 C5 SING Y N 10 4JV C8 C3 SING Y N 11 4JV C13 O7 SING N N 12 4JV C5 C2 DOUB Y N 13 4JV C3 O7 SING N N 14 4JV C3 C1 DOUB Y N 15 4JV C2 C1 SING Y N 16 4JV C2 N6 SING Y N 17 4JV C1 C4 SING Y N 18 4JV N6 C12 DOUB Y N 19 4JV C4 N10 SING N N 20 4JV C4 N9 DOUB Y N 21 4JV C12 N9 SING Y N 22 4JV C12 N14 SING N N 23 4JV C11 H1 SING N N 24 4JV C18 H2 SING N N 25 4JV C19 H3 SING N N 26 4JV C16 H4 SING N N 27 4JV C17 H5 SING N N 28 4JV C5 H6 SING N N 29 4JV C8 H7 SING N N 30 4JV C21 H8 SING N N 31 4JV C21 H9 SING N N 32 4JV C21 H10 SING N N 33 4JV C13 H11 SING N N 34 4JV C13 H12 SING N N 35 4JV N10 H13 SING N N 36 4JV N10 H14 SING N N 37 4JV N14 H15 SING N N 38 4JV N14 H16 SING N N 39 # 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 4JV SMILES ACDLabs 12.01 "c1cc(c2c(N)nc(N)nc2c1)OCc3ccc(cc3)C" 4JV InChI InChI 1.03 "InChI=1S/C16H16N4O/c1-10-5-7-11(8-6-10)9-21-13-4-2-3-12-14(13)15(17)20-16(18)19-12/h2-8H,9H2,1H3,(H4,17,18,19,20)" 4JV InChIKey InChI 1.03 XITJNLVILSJJHU-UHFFFAOYSA-N 4JV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1" 4JV SMILES CACTVS 3.385 "Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1" 4JV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)N" 4JV SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)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 4JV "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine" 4JV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[(4-methylphenyl)methoxy]quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4JV "Create component" 2015-03-24 RCSB 4JV "Initial release" 2015-09-09 RCSB #