data_1LM # _chem_comp.id 1LM _chem_comp.name quinolin-4-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-21 _chem_comp.pdbx_modified_date 2013-07-26 _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 144.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LM _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 4JQJ _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 1LM C01 C01 C 0 1 Y N N 8.864 1.767 3.106 2.303 -1.110 0.000 C01 1LM 1 1LM C02 C02 C 0 1 Y N N 10.005 1.746 3.920 2.697 0.226 -0.000 C02 1LM 2 1LM C03 C03 C 0 1 Y N N 10.011 2.400 5.126 1.778 1.230 -0.000 C03 1LM 3 1LM C04 C04 C 0 1 Y N N 8.828 3.118 5.504 0.407 0.920 -0.000 C04 1LM 4 1LM C05 C05 C 0 1 Y N N 7.708 3.135 4.719 0.009 -0.438 -0.000 C05 1LM 5 1LM C06 C06 C 0 1 Y N N 7.723 2.453 3.475 0.982 -1.447 0.001 C06 1LM 6 1LM C07 C07 C 0 1 Y N N 6.542 3.859 5.093 -1.372 -0.747 0.000 C07 1LM 7 1LM C08 C08 C 0 1 Y N N 6.547 4.517 6.318 -2.272 0.307 0.000 C08 1LM 8 1LM C09 C09 C 0 1 Y N N 7.714 4.528 7.069 -1.802 1.613 -0.000 C09 1LM 9 1LM N10 N10 N 0 1 Y N N 8.826 3.852 6.676 -0.518 1.887 0.000 N10 1LM 10 1LM N11 N11 N 0 1 N N N 5.363 3.860 4.292 -1.811 -2.062 -0.000 N11 1LM 11 1LM H1 H1 H 0 1 N N N 8.877 1.234 2.167 3.052 -1.888 -0.004 H1 1LM 12 1LM H2 H2 H 0 1 N N N 10.885 1.211 3.596 3.750 0.469 -0.000 H2 1LM 13 1LM H3 H3 H 0 1 N N N 10.878 2.375 5.770 2.101 2.260 0.000 H3 1LM 14 1LM H4 H4 H 0 1 N N N 6.858 2.470 2.828 0.688 -2.486 0.001 H4 1LM 15 1LM H5 H5 H 0 1 N N N 5.657 5.011 6.679 -3.335 0.113 -0.000 H5 1LM 16 1LM H6 H6 H 0 1 N N N 7.739 5.089 7.991 -2.512 2.426 -0.001 H6 1LM 17 1LM H7 H7 H 0 1 N N N 4.663 4.426 4.728 -1.167 -2.788 -0.001 H7 1LM 18 1LM H8 H8 H 0 1 N N N 5.575 4.231 3.388 -2.761 -2.257 -0.000 H8 1LM 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 1LM C01 C06 DOUB Y N 1 1LM C01 C02 SING Y N 2 1LM C06 C05 SING Y N 3 1LM C02 C03 DOUB Y N 4 1LM N11 C07 SING N N 5 1LM C05 C07 DOUB Y N 6 1LM C05 C04 SING Y N 7 1LM C07 C08 SING Y N 8 1LM C03 C04 SING Y N 9 1LM C04 N10 DOUB Y N 10 1LM C08 C09 DOUB Y N 11 1LM N10 C09 SING Y N 12 1LM C01 H1 SING N N 13 1LM C02 H2 SING N N 14 1LM C03 H3 SING N N 15 1LM C06 H4 SING N N 16 1LM C08 H5 SING N N 17 1LM C09 H6 SING N N 18 1LM N11 H7 SING N N 19 1LM N11 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 1LM SMILES ACDLabs 12.01 "n1ccc(c2ccccc12)N" 1LM InChI InChI 1.03 "InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)" 1LM InChIKey InChI 1.03 FQYRLEXKXQRZDH-UHFFFAOYSA-N 1LM SMILES_CANONICAL CACTVS 3.370 Nc1ccnc2ccccc12 1LM SMILES CACTVS 3.370 Nc1ccnc2ccccc12 1LM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ccn2)N" 1LM SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(ccn2)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 1LM "SYSTEMATIC NAME" ACDLabs 12.01 quinolin-4-amine 1LM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 quinolin-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 1LM "Create component" 2013-03-21 RCSB 1LM "Initial release" 2013-07-31 RCSB #