data_0NY # _chem_comp.id 0NY _chem_comp.name "7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _chem_comp.pdbx_modified_date 2014-07-11 _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 327.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NY _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 4GKE _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 0NY C1 C1 C 0 1 Y N N 23.693 24.031 43.907 2.042 0.760 0.543 C1 0NO 1 0NY C2 C2 C 0 1 Y N N 24.345 23.807 45.113 0.937 0.405 -0.269 C2 0NO 2 0NY C3 C3 C 0 1 Y N N 24.191 24.752 46.127 -0.228 1.206 -0.197 C3 0NO 3 0NY N1 N1 N 0 1 Y N N 23.443 25.854 45.927 -0.225 2.245 0.628 N1 0NO 4 0NY C4 C4 C 0 1 Y N N 22.855 25.983 44.735 0.832 2.538 1.368 C4 0NO 5 0NY N2 N2 N 0 1 Y N N 22.938 25.127 43.715 1.938 1.833 1.342 N2 0NO 6 0NY C5 C5 C 0 1 Y N N 24.644 21.973 43.043 3.264 -1.104 -0.360 C5 0NO 7 0NY C6 C6 C 0 1 Y N N 25.266 21.738 44.261 2.164 -1.448 -1.147 C6 0NO 8 0NY C7 C7 C 0 1 Y N N 25.112 22.659 45.286 1.020 -0.709 -1.112 C7 0NO 9 0NY C8 C8 C 0 1 Y N N 23.834 23.090 42.891 3.213 -0.013 0.487 C8 0NO 10 0NY O1 O1 O 0 1 N N N 23.261 23.347 41.644 4.289 0.315 1.251 O1 0NO 11 0NY C9 C9 C 0 1 N N N 21.959 22.766 41.564 5.239 1.218 0.680 C9 0NO 12 0NY O2 O2 O 0 1 N N N 24.731 21.111 41.946 4.393 -1.860 -0.415 O2 0NO 13 0NY C10 C10 C 0 1 N N N 25.711 20.091 42.139 4.379 -2.984 -1.296 C10 0NO 14 0NY N3 N3 N 0 1 N N N 24.835 24.542 47.382 -1.337 0.913 -0.962 N3 0NO 15 0NY C11 C11 C 0 1 N N S 24.835 25.696 48.291 -2.533 1.754 -0.872 C11 0NO 16 0NY C12 C12 C 0 1 N N N 23.642 25.688 49.232 -2.384 2.955 -1.809 C12 0NO 17 0NY C13 C13 C 0 1 N N N 26.127 25.669 49.083 -3.762 0.939 -1.278 C13 0NO 18 0NY C14 C14 C 0 1 Y N N 27.252 26.123 48.234 -3.980 -0.171 -0.283 C14 0NO 19 0NY N4 N4 N 0 1 Y N N 28.503 26.287 48.737 -4.802 -0.132 0.786 N4 0NO 20 0NY N5 N5 N 0 1 Y N N 29.401 26.694 47.831 -4.711 -1.364 1.446 N5 0NO 21 0NY C15 C15 C 0 1 Y N N 28.707 26.820 46.695 -3.862 -2.116 0.793 C15 0NO 22 0NY C16 C16 C 0 1 Y N N 27.348 26.474 46.897 -3.390 -1.389 -0.306 C16 0NO 23 0NY C17 C17 C 0 1 N N N 29.367 27.275 45.442 -3.469 -3.524 1.155 C17 0NO 24 0NY H1 H1 H 0 1 N N N 22.253 26.867 44.582 0.783 3.395 2.023 H1 0NO 25 0NY H2 H2 H 0 1 N N N 25.862 20.850 44.409 2.225 -2.305 -1.802 H2 0NO 26 0NY H3 H3 H 0 1 N N N 25.596 22.482 46.235 0.179 -0.983 -1.732 H3 0NO 27 0NY H4 H4 H 0 1 N N N 21.523 22.978 40.577 6.045 1.395 1.392 H4 0NO 28 0NY H5 H5 H 0 1 N N N 22.034 21.678 41.706 5.648 0.785 -0.233 H5 0NO 29 0NY H6 H6 H 0 1 N N N 21.317 23.195 42.348 4.747 2.162 0.446 H6 0NO 30 0NY H7 H7 H 0 1 N N N 25.743 19.440 41.253 4.205 -2.643 -2.317 H7 0NO 31 0NY H8 H8 H 0 1 N N N 26.697 20.554 42.289 5.338 -3.499 -1.244 H8 0NO 32 0NY H9 H9 H 0 1 N N N 25.448 19.493 43.024 3.583 -3.668 -1.001 H9 0NO 33 0NY H10 H10 H 0 1 N N N 24.372 23.786 47.844 -1.325 0.150 -1.561 H10 0NO 34 0NY H11 H11 H 0 1 N N N 24.807 26.623 47.699 -2.653 2.106 0.153 H11 0NO 35 0NY H12 H12 H 0 1 N N N 23.687 26.569 49.890 -3.274 3.581 -1.742 H12 0NO 36 0NY H13 H13 H 0 1 N N N 22.712 25.716 48.645 -1.508 3.535 -1.520 H13 0NO 37 0NY H14 H14 H 0 1 N N N 23.663 24.773 49.842 -2.264 2.603 -2.834 H14 0NO 38 0NY H15 H15 H 0 1 N N N 26.322 24.643 49.427 -4.638 1.587 -1.297 H15 0NO 39 0NY H16 H16 H 0 1 N N N 26.035 26.336 49.953 -3.604 0.513 -2.269 H16 0NO 40 0NY H17 H17 H 0 1 N N N 28.732 26.119 49.696 -5.358 0.618 1.051 H17 0NO 41 0NY H18 H18 H 0 1 N N N 26.555 26.482 46.164 -2.677 -1.737 -1.038 H18 0NO 42 0NY H19 H19 H 0 1 N N N 30.433 27.464 45.636 -2.602 -3.501 1.815 H19 0NO 43 0NY H20 H20 H 0 1 N N N 29.267 26.496 44.671 -4.299 -4.014 1.664 H20 0NO 44 0NY H21 H21 H 0 1 N N N 28.889 28.202 45.091 -3.221 -4.077 0.249 H21 0NO 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 0NY C9 O1 SING N N 1 0NY O1 C8 SING N N 2 0NY O2 C10 SING N N 3 0NY O2 C5 SING N N 4 0NY C8 C5 DOUB Y N 5 0NY C8 C1 SING Y N 6 0NY C5 C6 SING Y N 7 0NY N2 C1 DOUB Y N 8 0NY N2 C4 SING Y N 9 0NY C1 C2 SING Y N 10 0NY C6 C7 DOUB Y N 11 0NY C4 N1 DOUB Y N 12 0NY C2 C7 SING Y N 13 0NY C2 C3 DOUB Y N 14 0NY C17 C15 SING N N 15 0NY N1 C3 SING Y N 16 0NY C3 N3 SING N N 17 0NY C15 C16 SING Y N 18 0NY C15 N5 DOUB Y N 19 0NY C16 C14 DOUB Y N 20 0NY N3 C11 SING N N 21 0NY N5 N4 SING Y N 22 0NY C14 N4 SING Y N 23 0NY C14 C13 SING N N 24 0NY C11 C13 SING N N 25 0NY C11 C12 SING N N 26 0NY C4 H1 SING N N 27 0NY C6 H2 SING N N 28 0NY C7 H3 SING N N 29 0NY C9 H4 SING N N 30 0NY C9 H5 SING N N 31 0NY C9 H6 SING N N 32 0NY C10 H7 SING N N 33 0NY C10 H8 SING N N 34 0NY C10 H9 SING N N 35 0NY N3 H10 SING N N 36 0NY C11 H11 SING N N 37 0NY C12 H12 SING N N 38 0NY C12 H13 SING N N 39 0NY C12 H14 SING N N 40 0NY C13 H15 SING N N 41 0NY C13 H16 SING N N 42 0NY N4 H17 SING N N 43 0NY C16 H18 SING N N 44 0NY C17 H19 SING N N 45 0NY C17 H20 SING N N 46 0NY C17 H21 SING N N 47 # 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 0NY SMILES ACDLabs 12.01 "O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3OC)C" 0NY InChI InChI 1.03 "InChI=1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1" 0NY InChIKey InChI 1.03 JTROLECZHRVLFM-JTQLQIEISA-N 0NY SMILES_CANONICAL CACTVS 3.370 "COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2c1OC" 0NY SMILES CACTVS 3.370 "COc1ccc2c(N[CH](C)Cc3[nH]nc(C)c3)ncnc2c1OC" 0NY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc([nH]n1)C[C@H](C)Nc2c3ccc(c(c3ncn2)OC)OC" 0NY SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc([nH]n1)CC(C)Nc2c3ccc(c(c3ncn2)OC)OC" # 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 0NY "SYSTEMATIC NAME" ACDLabs 12.01 "7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine" 0NY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-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 0NY "Create component" 2012-08-16 RCSB 0NY "Initial release" 2014-07-16 RCSB #