data_MFE # _chem_comp.id MFE _chem_comp.name "~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-12 _chem_comp.pdbx_modified_date 2019-12-27 _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 269.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFE _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 6T41 _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 MFE C2 C1 C 0 1 Y N N -1.148 -11.933 6.279 -4.431 0.207 0.001 C2 MFE 1 MFE C3 C2 C 0 1 Y N N -1.929 -12.756 5.491 -3.794 -0.054 -1.199 C3 MFE 2 MFE C4 C3 C 0 1 Y N N -3.252 -12.942 5.828 -2.522 -0.595 -1.202 C4 MFE 3 MFE C5 C4 C 0 1 Y N N -3.800 -12.310 6.937 -1.887 -0.875 -0.007 C5 MFE 4 MFE C6 C5 C 0 1 Y N N -3.016 -11.475 7.713 -2.523 -0.615 1.192 C6 MFE 5 MFE C7 C6 C 0 1 Y N N -1.680 -11.281 7.383 -3.795 -0.073 1.197 C7 MFE 6 MFE C8 C7 C 0 1 N N N -5.286 -12.525 7.258 -0.500 -1.464 -0.011 C8 MFE 7 MFE C12 C8 C 0 1 Y N N -7.452 -9.131 8.492 3.544 -2.241 0.003 C12 MFE 8 MFE N13 N1 N 0 1 Y N N -7.851 -8.912 9.751 4.489 -1.331 0.002 N13 MFE 9 MFE C15 C9 C 0 1 Y N N -7.973 -9.619 12.078 5.159 0.973 -0.000 C15 MFE 10 MFE C16 C10 C 0 1 Y N N -7.650 -10.552 13.066 4.786 2.284 -0.000 C16 MFE 11 MFE C17 C11 C 0 1 Y N N -6.911 -11.699 12.744 3.442 2.647 0.003 C17 MFE 12 MFE C18 C12 C 0 1 Y N N -6.499 -11.912 11.437 2.460 1.701 0.005 C18 MFE 13 MFE C19 C13 C 0 1 Y N N -6.818 -10.963 10.410 2.809 0.346 0.005 C19 MFE 14 MFE C10 C14 C 0 1 Y N N -6.402 -11.138 9.043 1.836 -0.683 -0.004 C10 MFE 15 MFE C14 C15 C 0 1 Y N N -7.547 -9.832 10.729 4.176 -0.026 0.002 C14 MFE 16 MFE N11 N2 N 0 1 Y N N -6.730 -10.216 8.153 2.255 -1.941 0.001 N11 MFE 17 MFE N9 N3 N 0 1 N N N -5.626 -12.292 8.647 0.490 -0.384 -0.002 N9 MFE 18 MFE CL1 CL1 CL 0 0 N N N 0.559 -11.707 5.865 -6.026 0.893 0.006 CL1 MFE 19 MFE H31 H1 H 0 1 N N N -1.509 -13.246 4.625 -4.290 0.164 -2.133 H31 MFE 20 MFE H41 H2 H 0 1 N N N -3.871 -13.587 5.222 -2.024 -0.799 -2.139 H41 MFE 21 MFE H61 H3 H 0 1 N N N -3.440 -10.976 8.572 -2.026 -0.834 2.126 H61 MFE 22 MFE H71 H4 H 0 1 N N N -1.061 -10.628 7.981 -4.292 0.130 2.134 H71 MFE 23 MFE H81 H5 H 0 1 N N N -5.878 -11.837 6.636 -0.367 -2.087 0.874 H81 MFE 24 MFE H82 H6 H 0 1 N N N -5.548 -13.563 7.007 -0.366 -2.072 -0.906 H82 MFE 25 MFE H121 H7 H 0 0 N N N -7.717 -8.417 7.726 3.831 -3.282 0.002 H121 MFE 26 MFE H151 H8 H 0 0 N N N -8.544 -8.738 12.332 6.205 0.705 -0.003 H151 MFE 27 MFE H161 H9 H 0 0 N N N -7.971 -10.389 14.084 5.544 3.052 -0.002 H161 MFE 28 MFE H171 H10 H 0 0 N N N -6.663 -12.416 13.513 3.173 3.693 0.004 H171 MFE 29 MFE H181 H11 H 0 0 N N N -5.934 -12.799 11.191 1.421 1.995 0.008 H181 MFE 30 MFE H91 H12 H 0 1 N N N -6.136 -13.096 8.953 0.199 0.541 0.005 H91 MFE 31 # # 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 MFE C3 C4 DOUB Y N 1 MFE C3 C2 SING Y N 2 MFE C4 C5 SING Y N 3 MFE CL1 C2 SING N N 4 MFE C2 C7 DOUB Y N 5 MFE C5 C8 SING N N 6 MFE C5 C6 DOUB Y N 7 MFE C8 N9 SING N N 8 MFE C7 C6 SING Y N 9 MFE N11 C12 DOUB Y N 10 MFE N11 C10 SING Y N 11 MFE C12 N13 SING Y N 12 MFE N9 C10 SING N N 13 MFE C10 C19 DOUB Y N 14 MFE N13 C14 DOUB Y N 15 MFE C19 C14 SING Y N 16 MFE C19 C18 SING Y N 17 MFE C14 C15 SING Y N 18 MFE C18 C17 DOUB Y N 19 MFE C15 C16 DOUB Y N 20 MFE C17 C16 SING Y N 21 MFE C3 H31 SING N N 22 MFE C4 H41 SING N N 23 MFE C6 H61 SING N N 24 MFE C7 H71 SING N N 25 MFE C8 H81 SING N N 26 MFE C8 H82 SING N N 27 MFE C12 H121 SING N N 28 MFE C15 H151 SING N N 29 MFE C16 H161 SING N N 30 MFE C17 H171 SING N N 31 MFE C18 H181 SING N N 32 MFE N9 H91 SING N N 33 # # 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 MFE InChI InChI 1.03 "InChI=1S/C15H12ClN3/c16-12-7-5-11(6-8-12)9-17-15-13-3-1-2-4-14(13)18-10-19-15/h1-8,10H,9H2,(H,17,18,19)" MFE InChIKey InChI 1.03 BTRLSAYDVSPYCS-UHFFFAOYSA-N MFE SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CNc2ncnc3ccccc23)cc1" MFE SMILES CACTVS 3.385 "Clc1ccc(CNc2ncnc3ccccc23)cc1" MFE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl" MFE SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl" # _pdbx_chem_comp_identifier.comp_id MFE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(4-chlorophenyl)methyl]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 MFE "Create component" 2019-10-12 EBI MFE "Initial release" 2020-01-01 RCSB ##