data_7EH # _chem_comp.id 7EH _chem_comp.name "3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-14 _chem_comp.pdbx_modified_date 2017-01-13 _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 224.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EH _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 5TLP _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 7EH N01 N1 N 0 1 N N N 25.391 13.555 10.850 4.765 -1.316 -0.001 N01 7EH 1 7EH C02 C1 C 0 1 Y N N 24.876 14.044 9.589 3.484 -0.806 -0.001 C02 7EH 2 7EH N03 N2 N 0 1 Y N N 23.919 13.478 8.863 2.389 -1.524 0.001 N03 7EH 3 7EH C04 C2 C 0 1 Y N N 23.713 14.253 7.723 1.308 -0.700 0.001 C04 7EH 4 7EH C05 C3 C 0 1 Y N N 24.586 15.305 7.795 1.790 0.622 -0.002 C05 7EH 5 7EH N06 N3 N 0 1 Y N N 25.289 15.156 8.949 3.169 0.523 0.003 N06 7EH 6 7EH C07 C4 C 0 1 N N N 26.321 16.063 9.396 4.118 1.639 0.004 C07 7EH 7 7EH N08 N4 N 0 1 Y N N 24.639 16.265 6.814 0.951 1.645 -0.003 N08 7EH 8 7EH C09 C5 C 0 1 Y N N 23.838 16.215 5.748 -0.354 1.470 -0.002 C09 7EH 9 7EH C10 C6 C 0 1 Y N N 22.910 15.177 5.580 -0.912 0.191 0.000 C10 7EH 10 7EH C11 C7 C 0 1 Y N N 22.007 15.125 4.351 -2.385 0.016 0.001 C11 7EH 11 7EH C12 C8 C 0 1 Y N N 20.630 15.001 4.500 -3.222 1.130 -0.001 C12 7EH 12 7EH C13 C9 C 0 1 Y N N 19.817 14.946 3.359 -4.592 0.961 -0.000 C13 7EH 13 7EH C14 C10 C 0 1 Y N N 20.372 15.015 2.095 -5.134 -0.312 0.002 C14 7EH 14 7EH C15 C11 C 0 1 Y N N 21.748 15.135 1.951 -4.308 -1.421 0.004 C15 7EH 15 7EH C16 C12 C 0 1 Y N N 22.566 15.192 3.089 -2.937 -1.264 -0.003 C16 7EH 16 7EH C17 C13 C 0 1 Y N N 22.821 14.157 6.572 -0.070 -0.920 -0.004 C17 7EH 17 7EH H1 H1 H 0 1 N N N 24.914 12.713 11.102 4.905 -2.276 -0.000 H1 7EH 18 7EH H2 H2 H 0 1 N N N 26.370 13.369 10.761 5.527 -0.715 -0.007 H2 7EH 19 7EH H3 H3 H 0 1 N N N 26.727 15.712 10.356 4.350 1.919 1.031 H3 7EH 20 7EH H4 H4 H 0 1 N N N 27.127 16.099 8.648 5.033 1.338 -0.506 H4 7EH 21 7EH H5 H5 H 0 1 N N N 25.895 17.069 9.524 3.677 2.491 -0.514 H5 7EH 22 7EH H6 H6 H 0 1 N N N 23.906 16.990 4.999 -1.004 2.333 -0.003 H6 7EH 23 7EH H7 H7 H 0 1 N N N 20.191 14.948 5.485 -2.800 2.124 -0.002 H7 7EH 24 7EH H8 H8 H 0 1 N N N 18.747 14.849 3.469 -5.242 1.823 -0.001 H8 7EH 25 7EH H9 H9 H 0 1 N N N 19.737 14.976 1.222 -6.207 -0.440 0.002 H9 7EH 26 7EH H10 H10 H 0 1 N N N 22.187 15.184 0.966 -4.737 -2.413 0.006 H10 7EH 27 7EH H11 H11 H 0 1 N N N 23.636 15.289 2.979 -2.293 -2.131 -0.002 H11 7EH 28 7EH H12 H12 H 0 1 N N N 22.119 13.342 6.475 -0.472 -1.922 -0.002 H12 7EH 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 7EH C15 C14 DOUB Y N 1 7EH C15 C16 SING Y N 2 7EH C14 C13 SING Y N 3 7EH C16 C11 DOUB Y N 4 7EH C13 C12 DOUB Y N 5 7EH C11 C12 SING Y N 6 7EH C11 C10 SING N N 7 7EH C10 C09 DOUB Y N 8 7EH C10 C17 SING Y N 9 7EH C09 N08 SING Y N 10 7EH C17 C04 DOUB Y N 11 7EH N08 C05 DOUB Y N 12 7EH C04 C05 SING Y N 13 7EH C04 N03 SING Y N 14 7EH C05 N06 SING Y N 15 7EH N03 C02 DOUB Y N 16 7EH N06 C07 SING N N 17 7EH N06 C02 SING Y N 18 7EH C02 N01 SING N N 19 7EH N01 H1 SING N N 20 7EH N01 H2 SING N N 21 7EH C07 H3 SING N N 22 7EH C07 H4 SING N N 23 7EH C07 H5 SING N N 24 7EH C09 H6 SING N N 25 7EH C12 H7 SING N N 26 7EH C13 H8 SING N N 27 7EH C14 H9 SING N N 28 7EH C15 H10 SING N N 29 7EH C16 H11 SING N N 30 7EH C17 H12 SING N N 31 # 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 7EH SMILES ACDLabs 12.01 "Nc1nc2c(n1C)ncc(c2)c3ccccc3" 7EH InChI InChI 1.03 "InChI=1S/C13H12N4/c1-17-12-11(16-13(17)14)7-10(8-15-12)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,16)" 7EH InChIKey InChI 1.03 UZJBSXZLYIGJOT-UHFFFAOYSA-N 7EH SMILES_CANONICAL CACTVS 3.385 "Cn1c(N)nc2cc(cnc12)c3ccccc3" 7EH SMILES CACTVS 3.385 "Cn1c(N)nc2cc(cnc12)c3ccccc3" 7EH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2c(cc(cn2)c3ccccc3)nc1N" 7EH SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c2c(cc(cn2)c3ccccc3)nc1N" # 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 7EH "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine" 7EH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-6-phenyl-imidazo[4,5-b]pyridin-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 7EH "Create component" 2016-10-14 RCSB 7EH "Initial release" 2017-01-18 RCSB #