data_1MJ # _chem_comp.id 1MJ _chem_comp.name "1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-29 _chem_comp.pdbx_modified_date 2013-04-26 _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 146.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MJ _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 4JN0 _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 1MJ C01 C01 C 0 1 Y N N 30.275 90.948 47.506 2.646 0.618 -0.005 C01 1MJ 1 1MJ C02 C02 C 0 1 Y N N 31.134 90.857 48.584 2.980 -0.685 -0.002 C02 1MJ 2 1MJ N03 N03 N 0 1 Y N N 32.250 90.192 48.216 1.850 -1.450 0.002 N03 1MJ 3 1MJ C04 C04 C 0 1 Y N N 32.139 89.857 46.940 0.750 -0.619 0.001 C04 1MJ 4 1MJ C05 C05 C 0 1 Y N N 30.913 90.310 46.439 1.231 0.707 0.002 C05 1MJ 5 1MJ N06 N06 N 0 1 Y N N 30.551 90.097 45.166 0.382 1.736 0.002 N06 1MJ 6 1MJ C07 C07 C 0 1 Y N N 31.365 89.438 44.327 -0.917 1.557 0.001 C07 1MJ 7 1MJ C08 C08 C 0 1 Y N N 32.617 88.950 44.745 -1.471 0.268 -0.000 C08 1MJ 8 1MJ C09 C09 C 0 1 Y N N 32.989 89.169 46.069 -0.617 -0.844 0.003 C09 1MJ 9 1MJ C10 C10 C 0 1 N N N 33.516 88.203 43.831 -2.928 0.085 -0.001 C10 1MJ 10 1MJ O11 O11 O 0 1 N N N 33.871 88.718 42.811 -3.399 -1.032 -0.002 O11 1MJ 11 1MJ H1 H1 H 0 1 N N N 29.303 91.419 47.491 3.334 1.450 -0.007 H1 1MJ 12 1MJ H2 H2 H 0 1 N N N 30.942 91.256 49.569 3.990 -1.067 -0.002 H2 1MJ 13 1MJ H3 H3 H 0 1 N N N 33.029 89.987 48.808 1.825 -2.420 0.004 H3 1MJ 14 1MJ H4 H4 H 0 1 N N N 31.052 89.278 43.306 -1.571 2.416 -0.002 H4 1MJ 15 1MJ H5 H5 H 0 1 N N N 33.941 88.805 46.426 -1.014 -1.849 0.002 H5 1MJ 16 1MJ H7 H7 H 0 1 N N N 33.846 87.206 44.083 -3.580 0.946 -0.001 H7 1MJ 17 # 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 1MJ O11 C10 DOUB N N 1 1MJ C10 C08 SING N N 2 1MJ C07 C08 DOUB Y N 3 1MJ C07 N06 SING Y N 4 1MJ C08 C09 SING Y N 5 1MJ N06 C05 DOUB Y N 6 1MJ C09 C04 DOUB Y N 7 1MJ C05 C04 SING Y N 8 1MJ C05 C01 SING Y N 9 1MJ C04 N03 SING Y N 10 1MJ C01 C02 DOUB Y N 11 1MJ N03 C02 SING Y N 12 1MJ C01 H1 SING N N 13 1MJ C02 H2 SING N N 14 1MJ N03 H3 SING N N 15 1MJ C07 H4 SING N N 16 1MJ C09 H5 SING N N 17 1MJ C10 H7 SING N N 18 # 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 1MJ SMILES ACDLabs 12.01 "O=Cc1cc2c(nc1)ccn2" 1MJ InChI InChI 1.03 "InChI=1S/C8H6N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-5,9H" 1MJ InChIKey InChI 1.03 HRLUESWIQOAEBQ-UHFFFAOYSA-N 1MJ SMILES_CANONICAL CACTVS 3.370 "O=Cc1cnc2cc[nH]c2c1" 1MJ SMILES CACTVS 3.370 "O=Cc1cnc2cc[nH]c2c1" 1MJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1ncc(c2)C=O" 1MJ SMILES "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1ncc(c2)C=O" # 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 1MJ "SYSTEMATIC NAME" ACDLabs 12.01 "1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde" 1MJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1MJ "Create component" 2013-03-29 RCSB 1MJ "Initial release" 2013-05-01 RCSB #