data_M62 # _chem_comp.id M62 _chem_comp.name "7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-23 _chem_comp.pdbx_modified_date 2017-08-11 _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 267.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M62 _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 5VUV _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 M62 N01 N1 N 0 1 Y N N 118.070 246.795 359.791 3.643 1.170 -0.572 N01 M62 1 M62 N02 N2 N 0 1 N N N 116.947 244.812 360.356 5.717 2.235 -0.495 N02 M62 2 M62 C02 C1 C 0 1 Y N N 117.101 246.159 360.492 4.894 1.170 -0.161 C02 M62 3 M62 C03 C2 C 0 1 Y N N 116.274 246.878 361.355 5.414 0.118 0.607 C03 M62 4 M62 C04 C3 C 0 1 Y N N 116.441 248.260 361.464 4.618 -0.935 0.943 C04 M62 5 M62 C05 C4 C 0 1 Y N N 117.441 248.889 360.708 3.280 -0.929 0.500 C05 M62 6 M62 C06 C5 C 0 1 Y N N 117.644 250.262 360.797 2.405 -1.982 0.810 C06 M62 7 M62 C07 C6 C 0 1 Y N N 118.636 250.883 360.043 1.118 -1.942 0.365 C07 M62 8 M62 C08 C7 C 0 1 Y N N 119.458 250.135 359.205 0.659 -0.869 -0.396 C08 M62 9 M62 C09 C8 C 0 1 Y N N 119.268 248.754 359.128 1.480 0.168 -0.715 C09 M62 10 M62 C10 C9 C 0 1 Y N N 118.260 248.134 359.877 2.814 0.163 -0.273 C10 M62 11 M62 C11 C10 C 0 1 N N N 120.527 250.863 358.408 -0.771 -0.857 -0.873 C11 M62 12 M62 N12 N3 N 0 1 N N N 121.776 250.151 358.367 -1.614 -0.197 0.127 N12 M62 13 M62 C21 C11 C 0 1 Y N N 122.730 250.577 359.222 -2.987 -0.065 -0.094 C21 M62 14 M62 C22 C12 C 0 1 Y N N 122.547 251.778 359.907 -3.555 -0.563 -1.260 C22 M62 15 M62 C23 C13 C 0 1 Y N N 123.500 252.243 360.807 -4.912 -0.432 -1.476 C23 M62 16 M62 C24 C14 C 0 1 Y N N 124.649 251.496 361.025 -5.707 0.196 -0.535 C24 M62 17 M62 C25 C15 C 0 1 Y N N 124.843 250.302 360.338 -5.145 0.695 0.628 C25 M62 18 M62 F27 F1 F 0 1 N N N 125.964 249.597 360.547 -5.924 1.308 1.546 F27 M62 19 M62 C26 C16 C 0 1 Y N N 123.887 249.835 359.437 -3.787 0.561 0.853 C26 M62 20 M62 H1 H1 H 0 1 N N N 117.624 244.462 359.708 5.369 2.969 -1.025 H1 M62 21 M62 H2 H2 H 0 1 N N N 117.076 244.371 361.244 6.640 2.247 -0.198 H2 M62 22 M62 H3 H3 H 0 1 N N N 115.514 246.372 361.932 6.444 0.143 0.932 H3 M62 23 M62 H4 H4 H 0 1 N N N 115.808 248.837 362.122 5.002 -1.754 1.534 H4 M62 24 M62 H5 H5 H 0 1 N N N 117.026 250.852 361.457 2.750 -2.819 1.398 H5 M62 25 M62 H6 H6 H 0 1 N N N 118.769 251.953 360.109 0.446 -2.752 0.604 H6 M62 26 M62 H7 H7 H 0 1 N N N 119.902 248.160 358.487 1.108 0.992 -1.306 H7 M62 27 M62 H8 H8 H 0 1 N N N 120.699 251.847 358.868 -0.835 -0.315 -1.816 H8 M62 28 M62 H9 H9 H 0 1 N N N 120.166 250.998 357.378 -1.114 -1.881 -1.018 H9 M62 29 M62 H10 H10 H 0 1 N N N 121.587 249.191 358.573 -1.219 0.148 0.943 H10 M62 30 M62 H11 H11 H 0 1 N N N 121.651 252.356 359.736 -2.935 -1.054 -1.996 H11 M62 31 M62 H12 H12 H 0 1 N N N 123.347 253.175 361.331 -5.354 -0.820 -2.383 H12 M62 32 M62 H13 H13 H 0 1 N N N 125.393 251.842 361.728 -6.769 0.298 -0.708 H13 M62 33 M62 H14 H14 H 0 1 N N N 124.043 248.905 358.910 -3.349 0.945 1.762 H14 M62 34 # 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 M62 N12 C11 SING N N 1 M62 N12 C21 SING N N 2 M62 C11 C08 SING N N 3 M62 C09 C08 DOUB Y N 4 M62 C09 C10 SING Y N 5 M62 C08 C07 SING Y N 6 M62 C21 C26 DOUB Y N 7 M62 C21 C22 SING Y N 8 M62 C26 C25 SING Y N 9 M62 N01 C10 DOUB Y N 10 M62 N01 C02 SING Y N 11 M62 C10 C05 SING Y N 12 M62 C22 C23 DOUB Y N 13 M62 C07 C06 DOUB Y N 14 M62 C25 F27 SING N N 15 M62 C25 C24 DOUB Y N 16 M62 N02 C02 SING N N 17 M62 C02 C03 DOUB Y N 18 M62 C05 C06 SING Y N 19 M62 C05 C04 DOUB Y N 20 M62 C23 C24 SING Y N 21 M62 C03 C04 SING Y N 22 M62 N02 H1 SING N N 23 M62 N02 H2 SING N N 24 M62 C03 H3 SING N N 25 M62 C04 H4 SING N N 26 M62 C06 H5 SING N N 27 M62 C07 H6 SING N N 28 M62 C09 H7 SING N N 29 M62 C11 H8 SING N N 30 M62 C11 H9 SING N N 31 M62 N12 H10 SING N N 32 M62 C22 H11 SING N N 33 M62 C23 H12 SING N N 34 M62 C24 H13 SING N N 35 M62 C26 H14 SING N N 36 # 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 M62 SMILES ACDLabs 12.01 "n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F" M62 InChI InChI 1.03 "InChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)" M62 InChIKey InChI 1.03 UVVDQBVYPPCDJF-UHFFFAOYSA-N M62 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1" M62 SMILES CACTVS 3.385 "Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1" M62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)N" M62 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)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 M62 "SYSTEMATIC NAME" ACDLabs 12.01 "7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine" M62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[(3-fluorophenyl)amino]methyl]quinolin-2-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 M62 "Create component" 2017-05-23 RCSB M62 "Initial release" 2017-08-16 RCSB #