data_3IP # _chem_comp.id 3IP _chem_comp.name "3-(BENZYLOXY)PYRIDIN-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-02 _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 200.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3IP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 3IP N1 N1 N 0 1 N N N 20.748 34.395 31.484 2.326 0.009 2.285 N1 3IP 1 3IP C2 C2 C 0 1 Y N N 21.600 33.876 30.497 0.968 0.003 2.592 C2 3IP 2 3IP N3 N3 N 0 1 Y N N 22.661 34.609 30.090 0.581 0.001 3.858 N3 3IP 3 3IP C4 C4 C 0 1 Y N N 23.519 34.175 29.143 -0.695 -0.003 4.192 C4 3IP 4 3IP C5 C5 C 0 1 Y N N 23.348 32.921 28.526 -1.682 -0.008 3.227 C5 3IP 5 3IP C6 C6 C 0 1 Y N N 22.248 32.107 28.915 -1.322 -0.006 1.886 C6 3IP 6 3IP C7 C7 C 0 1 Y N N 21.353 32.595 29.923 0.026 0.005 1.563 C7 3IP 7 3IP O8 O8 O 0 1 N N N 20.254 31.892 30.372 0.424 0.007 0.263 O8 3IP 8 3IP C9 C9 C 0 1 N N N 19.544 30.985 29.481 -0.762 -0.004 -0.532 C9 3IP 9 3IP C10 C10 C 0 1 Y N N 18.114 30.821 29.993 -0.388 -0.002 -1.992 C10 3IP 10 3IP C11 C11 C 0 1 Y N N 17.800 29.847 30.990 -0.206 -1.198 -2.660 C11 3IP 11 3IP C12 C12 C 0 1 Y N N 16.458 29.698 31.478 0.136 -1.197 -3.999 C12 3IP 12 3IP C13 C13 C 0 1 Y N N 15.417 30.530 30.968 0.296 0.000 -4.670 C13 3IP 13 3IP C14 C14 C 0 1 Y N N 15.735 31.491 29.982 0.113 1.196 -4.002 C14 3IP 14 3IP C15 C15 C 0 1 Y N N 17.057 31.641 29.499 -0.233 1.195 -2.664 C15 3IP 15 3IP H1N1 1H1N H 0 0 N N N 19.948 33.842 31.791 2.984 0.012 2.998 H1N1 3IP 16 3IP H1N2 2H1N H 0 0 N N N 20.925 35.312 31.895 2.614 0.006 1.359 H1N2 3IP 17 3IP H4 H4 H 0 1 N N N 24.368 34.813 28.847 -0.972 -0.005 5.236 H4 3IP 18 3IP H5 H5 H 0 1 N N N 24.055 32.575 27.754 -2.723 -0.013 3.513 H5 3IP 19 3IP H6 H6 H 0 1 N N N 22.087 31.120 28.450 -2.076 -0.010 1.112 H6 3IP 20 3IP H9C1 1H9C H 0 0 N N N 20.069 30.009 29.358 -1.342 -0.899 -0.307 H9C1 3IP 21 3IP H9C2 2H9C H 0 0 N N N 19.582 31.315 28.417 -1.358 0.880 -0.309 H9C2 3IP 22 3IP H11 H11 H 0 1 N N N 18.599 29.201 31.390 -0.331 -2.134 -2.136 H11 3IP 23 3IP H12 H12 H 0 1 N N N 16.232 28.940 32.247 0.280 -2.132 -4.521 H12 3IP 24 3IP H13 H13 H 0 1 N N N 14.383 30.425 31.337 0.565 0.001 -5.716 H13 3IP 25 3IP H14 H14 H 0 1 N N N 14.937 32.138 29.580 0.238 2.132 -4.527 H14 3IP 26 3IP H15 H15 H 0 1 N N N 17.272 32.402 28.730 -0.376 2.129 -2.143 H15 3IP 27 # 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 3IP N1 C2 SING N N 1 3IP N1 H1N1 SING N N 2 3IP N1 H1N2 SING N N 3 3IP C2 N3 DOUB Y N 4 3IP C2 C7 SING Y N 5 3IP N3 C4 SING Y N 6 3IP C4 C5 DOUB Y N 7 3IP C4 H4 SING N N 8 3IP C5 C6 SING Y N 9 3IP C5 H5 SING N N 10 3IP C6 C7 DOUB Y N 11 3IP C6 H6 SING N N 12 3IP C7 O8 SING N N 13 3IP O8 C9 SING N N 14 3IP C9 C10 SING N N 15 3IP C9 H9C1 SING N N 16 3IP C9 H9C2 SING N N 17 3IP C10 C11 DOUB Y N 18 3IP C10 C15 SING Y N 19 3IP C11 C12 SING Y N 20 3IP C11 H11 SING N N 21 3IP C12 C13 DOUB Y N 22 3IP C12 H12 SING N N 23 3IP C13 C14 SING Y N 24 3IP C13 H13 SING N N 25 3IP C14 C15 DOUB Y N 26 3IP C14 H14 SING N N 27 3IP C15 H15 SING N N 28 # 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 3IP SMILES ACDLabs 10.04 "O(c1cccnc1N)Cc2ccccc2" 3IP SMILES_CANONICAL CACTVS 3.341 Nc1ncccc1OCc2ccccc2 3IP SMILES CACTVS 3.341 Nc1ncccc1OCc2ccccc2 3IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COc2cccnc2N" 3IP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COc2cccnc2N" 3IP InChI InChI 1.03 "InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)" 3IP InChIKey InChI 1.03 NMCBWICNRJLKKM-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 3IP "SYSTEMATIC NAME" ACDLabs 10.04 "3-(benzyloxy)pyridin-2-amine" 3IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-phenylmethoxypyridin-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 3IP "Create component" 2004-09-02 EBI 3IP "Modify descriptor" 2011-06-04 RCSB #