data_3C5 # _chem_comp.id 3C5 _chem_comp.name "N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-25 _chem_comp.pdbx_modified_date 2015-05-01 _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 198.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3C5 _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 4U54 _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 3C5 C10 C1 C 0 1 Y N N -0.195 124.266 -12.083 1.774 -0.036 -0.012 C10 3C5 1 3C5 C01 C2 C 0 1 N N N -4.329 129.932 -13.854 -4.867 1.827 0.393 C01 3C5 2 3C5 N02 N1 N 0 1 N N N -3.653 129.219 -12.773 -3.691 0.978 0.624 N02 3C5 3 3C5 C03 C3 C 0 1 N N N -2.388 128.660 -13.237 -3.153 0.466 -0.643 C03 3C5 4 3C5 C04 C4 C 0 1 Y N N -1.721 127.763 -12.189 -1.951 -0.400 -0.366 C04 3C5 5 3C5 C09 C5 C 0 1 Y N N -1.275 126.497 -12.566 -0.692 0.164 -0.319 C09 3C5 6 3C5 C08 C6 C 0 1 Y N N -0.656 125.661 -11.646 0.418 -0.637 -0.063 C08 3C5 7 3C5 C07 C7 C 0 1 Y N N -0.481 126.096 -10.334 0.251 -2.005 0.145 C07 3C5 8 3C5 C06 C8 C 0 1 Y N N -0.923 127.361 -9.951 -1.012 -2.558 0.097 C06 3C5 9 3C5 C05 C9 C 0 1 Y N N -1.542 128.201 -10.875 -2.112 -1.757 -0.153 C05 3C5 10 3C5 C15 C10 C 0 1 Y N N 0.989 123.702 -11.612 1.952 1.330 -0.219 C15 3C5 11 3C5 N14 N2 N 0 1 Y N N 1.369 122.487 -11.994 3.155 1.865 -0.175 N14 3C5 12 3C5 C13 C11 C 0 1 Y N N 0.642 121.768 -12.832 4.230 1.139 0.065 C13 3C5 13 3C5 C12 C12 C 0 1 Y N N -0.553 122.256 -13.341 4.137 -0.223 0.281 C12 3C5 14 3C5 C11 C13 C 0 1 Y N N -0.986 123.526 -12.963 2.893 -0.831 0.250 C11 3C5 15 3C5 H1 H1 H 0 1 N N N -5.279 130.345 -13.484 -5.245 2.193 1.347 H1 3C5 16 3C5 H2 H2 H 0 1 N N N -3.687 130.751 -14.210 -4.585 2.673 -0.235 H2 3C5 17 3C5 H3 H3 H 0 1 N N N -4.530 129.237 -14.682 -5.642 1.247 -0.107 H3 3C5 18 3C5 H4 H4 H 0 1 N N N -3.475 129.854 -12.021 -2.983 1.474 1.144 H4 3C5 19 3C5 H6 H6 H 0 1 N N N -2.577 128.064 -14.142 -3.917 -0.124 -1.150 H6 3C5 20 3C5 H7 H7 H 0 1 N N N -1.705 129.487 -13.479 -2.860 1.302 -1.278 H7 3C5 21 3C5 H8 H8 H 0 1 N N N -1.412 126.163 -13.584 -0.568 1.225 -0.482 H8 3C5 22 3C5 H9 H9 H 0 1 N N N -0.002 125.451 -9.612 1.109 -2.630 0.344 H9 3C5 23 3C5 H10 H10 H 0 1 N N N -0.785 127.692 -8.932 -1.143 -3.618 0.258 H10 3C5 24 3C5 H11 H11 H 0 1 N N N -1.880 129.182 -10.577 -3.099 -2.193 -0.185 H11 3C5 25 3C5 H12 H12 H 0 1 N N N 1.608 124.261 -10.926 1.095 1.957 -0.419 H12 3C5 26 3C5 H13 H13 H 0 1 N N N 0.983 120.786 -13.125 5.198 1.617 0.093 H13 3C5 27 3C5 H14 H14 H 0 1 N N N -1.141 121.659 -14.022 5.024 -0.806 0.481 H14 3C5 28 3C5 H15 H15 H 0 1 N N N -1.913 123.929 -13.343 2.792 -1.893 0.416 H15 3C5 29 # 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 3C5 C01 N02 SING N N 1 3C5 C12 C11 SING Y N 2 3C5 C12 C13 DOUB Y N 3 3C5 C03 N02 SING N N 4 3C5 C03 C04 SING N N 5 3C5 C11 C10 DOUB Y N 6 3C5 C13 N14 SING Y N 7 3C5 C09 C04 SING Y N 8 3C5 C09 C08 DOUB Y N 9 3C5 C04 C05 DOUB Y N 10 3C5 C10 C08 SING N N 11 3C5 C10 C15 SING Y N 12 3C5 N14 C15 DOUB Y N 13 3C5 C08 C07 SING Y N 14 3C5 C05 C06 SING Y N 15 3C5 C07 C06 DOUB Y N 16 3C5 C01 H1 SING N N 17 3C5 C01 H2 SING N N 18 3C5 C01 H3 SING N N 19 3C5 N02 H4 SING N N 20 3C5 C03 H6 SING N N 21 3C5 C03 H7 SING N N 22 3C5 C09 H8 SING N N 23 3C5 C07 H9 SING N N 24 3C5 C06 H10 SING N N 25 3C5 C05 H11 SING N N 26 3C5 C15 H12 SING N N 27 3C5 C13 H13 SING N N 28 3C5 C12 H14 SING N N 29 3C5 C11 H15 SING N N 30 # 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 3C5 SMILES ACDLabs 12.01 "n2cccc(c1cc(ccc1)CNC)c2" 3C5 InChI InChI 1.03 "InChI=1S/C13H14N2/c1-14-9-11-4-2-5-12(8-11)13-6-3-7-15-10-13/h2-8,10,14H,9H2,1H3" 3C5 InChIKey InChI 1.03 LZJRRTLTBULOHU-UHFFFAOYSA-N 3C5 SMILES_CANONICAL CACTVS 3.385 "CNCc1cccc(c1)c2cccnc2" 3C5 SMILES CACTVS 3.385 "CNCc1cccc(c1)c2cccnc2" 3C5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNCc1cccc(c1)c2cccnc2" 3C5 SMILES "OpenEye OEToolkits" 1.9.2 "CNCc1cccc(c1)c2cccnc2" # 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 3C5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine" 3C5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-methyl-1-(3-pyridin-3-ylphenyl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3C5 "Create component" 2014-07-25 EBI 3C5 "Modify descriptor" 2014-09-05 RCSB 3C5 "Initial release" 2015-05-06 RCSB #