data_ZF0 # _chem_comp.id ZF0 _chem_comp.name "1-(3-methylphenyl)methanamine" _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 2010-11-15 _chem_comp.pdbx_modified_date 2012-01-13 _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 ZF0 _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 2ZF0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ZF0 N3 N3 N 0 1 N N N 15.644 -10.376 20.861 2.900 -0.608 -0.707 N3 ZF0 1 ZF0 C9 C9 C 0 1 N N N 14.385 -10.188 20.189 2.224 -0.329 0.566 C9 ZF0 2 ZF0 C10 C10 C 0 1 Y N N 13.269 -10.263 21.227 0.802 0.092 0.298 C10 ZF0 3 ZF0 C11 C11 C 0 1 Y N N 13.108 -9.242 22.171 -0.201 -0.857 0.240 C11 ZF0 4 ZF0 C12 C12 C 0 1 Y N N 12.082 -9.320 23.119 -1.505 -0.471 -0.006 C12 ZF0 5 ZF0 C13 C13 C 0 1 N N N 11.890 -8.219 24.156 -2.599 -1.506 -0.071 C13 ZF0 6 ZF0 C14 C14 C 0 1 Y N N 11.230 -10.420 23.109 -1.807 0.865 -0.193 C14 ZF0 7 ZF0 C15 C15 C 0 1 Y N N 11.381 -11.449 22.170 -0.804 1.815 -0.134 C15 ZF0 8 ZF0 C16 C16 C 0 1 Y N N 12.408 -11.362 21.228 0.499 1.429 0.116 C16 ZF0 9 ZF0 HN3 HN3 H 0 1 N N N 16.388 -10.330 20.195 3.856 -0.893 -0.554 HN3 ZF0 10 ZF0 H9 H9 H 0 1 N N N 14.369 -9.206 19.694 2.226 -1.227 1.184 H9 ZF0 11 ZF0 H9A H9A H 0 1 N N N 14.245 -10.974 19.433 2.748 0.472 1.088 H9A ZF0 12 ZF0 H11 H11 H 0 1 N N N 13.776 -8.394 22.168 0.035 -1.901 0.386 H11 ZF0 13 ZF0 H13 H13 H 0 1 N N N 11.207 -7.454 23.758 -3.021 -1.650 0.924 H13 ZF0 14 ZF0 H13A H13A H 0 0 N N N 11.463 -8.650 25.073 -3.379 -1.168 -0.752 H13A ZF0 15 ZF0 H13B H13B H 0 0 N N N 12.862 -7.758 24.385 -2.186 -2.449 -0.430 H13B ZF0 16 ZF0 H14 H14 H 0 1 N N N 10.437 -10.482 23.839 -2.826 1.167 -0.385 H14 ZF0 17 ZF0 H15 H15 H 0 1 N N N 10.713 -12.297 22.175 -1.039 2.859 -0.280 H15 ZF0 18 ZF0 H16 H16 H 0 1 N N N 12.537 -12.147 20.498 1.282 2.171 0.167 H16 ZF0 19 ZF0 H2 H2 H 0 1 N N N 15.766 -9.659 21.547 2.397 -1.302 -1.240 H2 ZF0 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 ZF0 N3 C9 SING N N 1 ZF0 C9 C10 SING N N 2 ZF0 C10 C11 DOUB Y N 3 ZF0 C10 C16 SING Y N 4 ZF0 C11 C12 SING Y N 5 ZF0 C12 C13 SING N N 6 ZF0 C12 C14 DOUB Y N 7 ZF0 C14 C15 SING Y N 8 ZF0 C15 C16 DOUB Y N 9 ZF0 N3 HN3 SING N N 10 ZF0 C9 H9 SING N N 11 ZF0 C9 H9A SING N N 12 ZF0 C11 H11 SING N N 13 ZF0 C13 H13 SING N N 14 ZF0 C13 H13A SING N N 15 ZF0 C13 H13B SING N N 16 ZF0 C14 H14 SING N N 17 ZF0 C15 H15 SING N N 18 ZF0 C16 H16 SING N N 19 ZF0 N3 H2 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 ZF0 SMILES ACDLabs 12.01 "NCc1cccc(c1)C" ZF0 SMILES_CANONICAL CACTVS 3.370 "Cc1cccc(CN)c1" ZF0 SMILES CACTVS 3.370 "Cc1cccc(CN)c1" ZF0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cccc(c1)CN" ZF0 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cccc(c1)CN" ZF0 InChI InChI 1.03 "InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3" ZF0 InChIKey InChI 1.03 RGXUCUWVGKLACF-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 ZF0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-methylphenyl)methanamine" ZF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3-methylphenyl)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 ZF0 "Create component" 2010-11-15 RCSB ZF0 "Modify aromatic_flag" 2011-06-04 RCSB ZF0 "Modify descriptor" 2011-06-04 RCSB #