data_54K # _chem_comp.id 54K _chem_comp.name "7-methyl-3H-imidazo[4,5-c]pyridin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-deaza-3-methyladenine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 148.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54K _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 5CLA _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 54K N1 N1 N 0 1 Y N N 58.647 -8.003 59.825 -0.507 1.950 -0.000 N1 54K 1 54K C2 C1 C 0 1 Y N N 58.785 -6.945 59.036 0.814 1.864 0.000 C2 54K 2 54K C3 C2 C 0 1 Y N N 58.373 -5.706 59.411 1.451 0.658 -0.000 C3 54K 3 54K C3M C3 C 0 1 N N N 58.566 -4.537 58.467 2.956 0.587 0.000 C3M 54K 4 54K C4 C4 C 0 1 Y N N 57.793 -5.554 60.673 0.683 -0.517 -0.000 C4 54K 5 54K C5 C5 C 0 1 Y N N 57.661 -6.680 61.502 -0.717 -0.395 0.000 C5 54K 6 54K C6 C6 C 0 1 Y N N 58.101 -7.925 61.033 -1.284 0.878 -0.000 C6 54K 7 54K N6 N2 N 0 1 N N N 57.975 -9.058 61.835 -2.667 1.023 0.000 N6 54K 8 54K N7 N3 N 0 1 Y N N 57.075 -6.257 62.654 -1.210 -1.684 0.000 N7 54K 9 54K C8 C7 C 0 1 Y N N 56.856 -4.973 62.575 -0.142 -2.524 -0.000 C8 54K 10 54K N9 N4 N 0 1 Y N N 57.283 -4.494 61.372 0.966 -1.839 -0.000 N9 54K 11 54K H1 H1 H 0 1 N N N 59.239 -7.073 58.065 1.401 2.770 0.000 H1 54K 12 54K H2 H2 H 0 1 N N N 57.679 -4.433 57.825 3.319 0.570 1.028 H2 54K 13 54K H3 H3 H 0 1 N N N 58.706 -3.615 59.050 3.277 -0.318 -0.514 H3 54K 14 54K H4 H4 H 0 1 N N N 59.453 -4.714 57.841 3.361 1.460 -0.513 H4 54K 15 54K H5 H5 H 0 1 N N N 58.345 -9.852 61.352 -3.062 1.909 0.000 H5 54K 16 54K H6 H6 H 0 1 N N N 58.480 -8.921 62.687 -3.237 0.238 0.000 H6 54K 17 54K H7 H7 H 0 1 N N N 56.848 -6.837 63.436 -2.145 -1.942 0.001 H7 54K 18 54K H8 H8 H 0 1 N N N 56.402 -4.375 63.351 -0.204 -3.603 0.000 H8 54K 19 # # 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 54K C3M C3 SING N N 1 54K C2 C3 DOUB Y N 2 54K C2 N1 SING Y N 3 54K C3 C4 SING Y N 4 54K N1 C6 DOUB Y N 5 54K C4 N9 SING Y N 6 54K C4 C5 DOUB Y N 7 54K C6 C5 SING Y N 8 54K C6 N6 SING N N 9 54K N9 C8 DOUB Y N 10 54K C5 N7 SING Y N 11 54K C8 N7 SING Y N 12 54K C2 H1 SING N N 13 54K C3M H2 SING N N 14 54K C3M H3 SING N N 15 54K C3M H4 SING N N 16 54K N6 H5 SING N N 17 54K N6 H6 SING N N 18 54K N7 H7 SING N N 19 54K C8 H8 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 54K SMILES ACDLabs 12.01 "n1c(c2c(c(c1)C)ncn2)N" 54K InChI InChI 1.03 "InChI=1S/C7H8N4/c1-4-2-9-7(8)6-5(4)10-3-11-6/h2-3H,1H3,(H2,8,9)(H,10,11)" 54K InChIKey InChI 1.03 VUSDRZRNZRBERR-UHFFFAOYSA-N 54K SMILES_CANONICAL CACTVS 3.385 "Cc1cnc(N)c2[nH]cnc12" 54K SMILES CACTVS 3.385 "Cc1cnc(N)c2[nH]cnc12" 54K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cnc(c2c1nc[nH]2)N" 54K SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cnc(c2c1nc[nH]2)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 54K "SYSTEMATIC NAME" ACDLabs 12.01 "7-methyl-3H-imidazo[4,5-c]pyridin-4-amine" 54K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-methyl-3H-imidazo[4,5-c]pyridin-4-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 54K "Create component" 2015-07-23 RCSB 54K "Modify synonyms" 2015-08-13 RCSB 54K "Initial release" 2015-10-28 RCSB 54K "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 54K _pdbx_chem_comp_synonyms.name 3-deaza-3-methyladenine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##