data_N2I # _chem_comp.id N2I _chem_comp.name "N-(naphthalen-2-yl)methanimine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-28 _chem_comp.pdbx_modified_date 2013-08-02 _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 155.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2I _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 4JJF _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 N2I C1B C1B C 0 1 N N N -16.480 -16.069 -22.104 3.945 0.135 0.483 C1B N2I 1 N2I N1B N1B N 0 1 N N N -17.522 -15.835 -22.752 3.027 0.660 -0.257 N1B N2I 2 N2I C2 C2 C 0 1 Y N N -17.864 -16.164 -24.060 1.736 0.199 -0.178 C2 N2I 3 N2I C3 C3 C 0 1 Y N N -19.068 -16.885 -24.172 1.490 -1.185 -0.157 C3 N2I 4 N2I C4 C4 C 0 1 Y N N -19.543 -17.281 -25.421 0.222 -1.665 -0.080 C4 N2I 5 N2I C4A C4A C 0 1 Y N N -18.809 -16.947 -26.561 -0.865 -0.775 -0.019 C4A N2I 6 N2I C8A C8A C 0 1 Y N N -17.602 -16.208 -26.449 -0.629 0.624 -0.039 C8A N2I 7 N2I C1 C1 C 0 1 Y N N -17.125 -15.793 -25.195 0.688 1.101 -0.115 C1 N2I 8 N2I C5 C5 C 0 1 Y N N -19.305 -17.348 -27.812 -2.186 -1.247 0.056 C5 N2I 9 N2I C6 C6 C 0 1 Y N N -18.574 -17.023 -28.958 -3.218 -0.361 0.108 C6 N2I 10 N2I C7 C7 C 0 1 Y N N -17.374 -16.299 -28.845 -2.986 1.013 0.088 C7 N2I 11 N2I C8 C8 C 0 1 Y N N -16.881 -15.889 -27.604 -1.720 1.508 0.022 C8 N2I 12 N2I H1 H1 H 0 1 N N N -15.667 -16.610 -22.566 3.698 -0.666 1.164 H1 N2I 13 N2I H2 H2 H 0 1 N N N -16.392 -15.730 -21.082 4.962 0.494 0.418 H2 N2I 14 N2I H3 H3 H 0 1 N N N -19.628 -17.133 -23.283 2.319 -1.875 -0.204 H3 N2I 15 N2I H4 H4 H 0 1 N N N -20.465 -17.838 -25.506 0.049 -2.731 -0.065 H4 N2I 16 N2I H5 H5 H 0 1 N N N -16.221 -15.209 -25.107 0.883 2.163 -0.131 H5 N2I 17 N2I H6 H6 H 0 1 N N N -20.232 -17.896 -27.887 -2.382 -2.309 0.072 H6 N2I 18 N2I H7 H7 H 0 1 N N N -18.931 -17.328 -29.931 -4.232 -0.729 0.161 H7 N2I 19 N2I H8 H8 H 0 1 N N N -16.820 -16.054 -29.739 -3.823 1.694 0.131 H8 N2I 20 N2I H9 H9 H 0 1 N N N -15.957 -15.334 -27.538 -1.555 2.576 0.008 H9 N2I 21 # 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 N2I C6 C7 DOUB Y N 1 N2I C6 C5 SING Y N 2 N2I C7 C8 SING Y N 3 N2I C5 C4A DOUB Y N 4 N2I C8 C8A DOUB Y N 5 N2I C4A C8A SING Y N 6 N2I C4A C4 SING Y N 7 N2I C8A C1 SING Y N 8 N2I C4 C3 DOUB Y N 9 N2I C1 C2 DOUB Y N 10 N2I C3 C2 SING Y N 11 N2I C2 N1B SING N N 12 N2I N1B C1B DOUB N N 13 N2I C1B H1 SING N N 14 N2I C1B H2 SING N N 15 N2I C3 H3 SING N N 16 N2I C4 H4 SING N N 17 N2I C1 H5 SING N N 18 N2I C5 H6 SING N N 19 N2I C6 H7 SING N N 20 N2I C7 H8 SING N N 21 N2I C8 H9 SING N N 22 # 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 N2I SMILES ACDLabs 12.01 "N(=C)\c2ccc1c(cccc1)c2" N2I InChI InChI 1.03 "InChI=1S/C11H9N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H2" N2I InChIKey InChI 1.03 FGRABSHVUNBHIE-UHFFFAOYSA-N N2I SMILES_CANONICAL CACTVS 3.370 C=Nc1ccc2ccccc2c1 N2I SMILES CACTVS 3.370 C=Nc1ccc2ccccc2c1 N2I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C=Nc1ccc2ccccc2c1 N2I SMILES "OpenEye OEToolkits" 1.7.6 C=Nc1ccc2ccccc2c1 # 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 N2I "SYSTEMATIC NAME" ACDLabs 12.01 "N-(naphthalen-2-yl)methanimine" N2I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-naphthalen-2-ylmethanimine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N2I "Create component" 2013-03-28 RCSB N2I "Initial release" 2013-08-07 RCSB #