data_271 # _chem_comp.id 271 _chem_comp.name N-methyl-1-phenylmethanamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 121.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 271 _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 2RBT _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 271 N03 N03 N 0 1 N N N 16.756 -4.688 7.588 -2.218 0.008 -0.545 N03 271 1 271 C04 C04 C 0 1 N N N 17.201 -5.846 6.850 -3.656 0.016 -0.245 C04 271 2 271 C23 C23 C 0 1 N N N 17.365 -3.466 7.092 -1.423 0.019 0.690 C23 271 3 271 C24 C24 C 0 1 Y N N 16.894 -3.123 5.694 0.044 0.010 0.343 C24 271 4 271 C25 C25 C 0 1 Y N N 15.579 -2.808 5.399 0.720 1.203 0.170 C25 271 5 271 C26 C26 C 0 1 Y N N 15.283 -2.515 4.042 2.066 1.195 -0.149 C26 271 6 271 C27 C27 C 0 1 Y N N 16.234 -2.608 3.067 2.734 -0.006 -0.294 C27 271 7 271 C28 C28 C 0 1 Y N N 17.520 -2.927 3.369 2.058 -1.199 -0.121 C28 271 8 271 C29 C29 C 0 1 Y N N 17.828 -3.183 4.691 0.714 -1.191 0.202 C29 271 9 271 H03 H03 H 0 1 N N N 15.763 -4.612 7.497 -1.974 -0.781 -1.125 H03 271 10 271 H041 H041 H 0 0 N N N 17.314 -5.583 5.788 -3.910 -0.867 0.342 H041 271 11 271 H042 H042 H 0 0 N N N 18.168 -6.185 7.249 -3.904 0.913 0.323 H042 271 12 271 H043 H043 H 0 0 N N N 16.459 -6.652 6.951 -4.222 0.008 -1.176 H043 271 13 271 H231 H231 H 0 0 N N N 17.095 -2.640 7.766 -1.655 0.916 1.264 H231 271 14 271 H232 H232 H 0 0 N N N 18.454 -3.618 7.057 -1.661 -0.864 1.283 H232 271 15 271 H25 H25 H 0 1 N N N 14.816 -2.786 6.163 0.198 2.142 0.284 H25 271 16 271 H26 H26 H 0 1 N N N 14.282 -2.211 3.775 2.594 2.127 -0.284 H26 271 17 271 H27 H27 H 0 1 N N N 15.960 -2.425 2.039 3.785 -0.012 -0.544 H27 271 18 271 H28 H28 H 0 1 N N N 18.277 -2.979 2.600 2.580 -2.137 -0.235 H28 271 19 271 H29 H29 H 0 1 N N N 18.845 -3.441 4.945 0.186 -2.123 0.341 H29 271 20 # 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 271 N03 C04 SING N N 1 271 N03 C23 SING N N 2 271 C23 C24 SING N N 3 271 C24 C25 DOUB Y N 4 271 C24 C29 SING Y N 5 271 C25 C26 SING Y N 6 271 C26 C27 DOUB Y N 7 271 C27 C28 SING Y N 8 271 C28 C29 DOUB Y N 9 271 N03 H03 SING N N 10 271 C04 H041 SING N N 11 271 C04 H042 SING N N 12 271 C04 H043 SING N N 13 271 C23 H231 SING N N 14 271 C23 H232 SING N N 15 271 C25 H25 SING N N 16 271 C26 H26 SING N N 17 271 C27 H27 SING N N 18 271 C28 H28 SING N N 19 271 C29 H29 SING N N 20 # 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 271 SMILES ACDLabs 10.04 "N(C)Cc1ccccc1" 271 SMILES_CANONICAL CACTVS 3.341 CNCc1ccccc1 271 SMILES CACTVS 3.341 CNCc1ccccc1 271 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNCc1ccccc1 271 SMILES "OpenEye OEToolkits" 1.5.0 CNCc1ccccc1 271 InChI InChI 1.03 InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 271 InChIKey InChI 1.03 RIWRFSMVIUAEBX-UHFFFAOYSA-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 271 "SYSTEMATIC NAME" ACDLabs 10.04 N-methyl-1-phenylmethanamine 271 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methyl-1-phenyl-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 271 "Create component" 2007-10-10 RCSB 271 "Modify aromatic_flag" 2011-06-04 RCSB 271 "Modify descriptor" 2011-06-04 RCSB #