data_2NW # _chem_comp.id 2NW _chem_comp.name 3-bromoquinolin-4-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Br N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-11 _chem_comp.pdbx_modified_date 2013-12-20 _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 223.069 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NW _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 4NVI _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 2NW BR BR BR 0 0 N N N 20.318 4.973 -5.698 -2.668 0.002 0.001 BR 2NW 1 2NW CAI CAI C 0 1 Y N N 18.969 3.937 -4.911 -0.805 -0.324 0.001 CAI 2NW 2 2NW CAG CAG C 0 1 Y N N 17.763 3.795 -5.571 -0.325 -1.628 -0.002 CAG 2NW 3 2NW NAH NAH N 0 1 Y N N 16.753 3.037 -4.996 0.961 -1.893 -0.002 NAH 2NW 4 2NW CAK CAK C 0 1 Y N N 16.916 2.435 -3.811 1.879 -0.919 -0.000 CAK 2NW 5 2NW CAE CAE C 0 1 Y N N 15.876 1.690 -3.276 3.251 -1.220 -0.001 CAE 2NW 6 2NW CAC CAC C 0 1 Y N N 16.030 1.062 -2.049 4.164 -0.209 0.000 CAC 2NW 7 2NW CAD CAD C 0 1 Y N N 17.229 1.188 -1.360 3.760 1.123 0.002 CAD 2NW 8 2NW CAF CAF C 0 1 Y N N 18.271 1.934 -1.892 2.438 1.452 0.004 CAF 2NW 9 2NW CAL CAL C 0 1 Y N N 18.112 2.557 -3.120 1.472 0.436 0.002 CAL 2NW 10 2NW CAJ CAJ C 0 1 Y N N 19.130 3.308 -3.685 0.088 0.736 -0.003 CAJ 2NW 11 2NW NAA NAA N 0 1 N N N 20.279 3.427 -3.030 -0.360 2.049 -0.006 NAA 2NW 12 2NW H1 H1 H 0 1 N N N 17.608 4.271 -6.528 -1.030 -2.447 -0.003 H1 2NW 13 2NW H2 H2 H 0 1 N N N 14.945 1.599 -3.815 3.581 -2.248 -0.002 H2 2NW 14 2NW H3 H3 H 0 1 N N N 15.222 0.479 -1.632 5.218 -0.445 -0.000 H3 2NW 15 2NW H4 H4 H 0 1 N N N 17.351 0.702 -0.403 4.504 1.906 0.003 H4 2NW 16 2NW H5 H5 H 0 1 N N N 19.201 2.029 -1.352 2.136 2.488 0.005 H5 2NW 17 2NW H6 H6 H 0 1 N N N 20.228 2.917 -2.172 -1.311 2.237 -0.005 H6 2NW 18 2NW H7 H7 H 0 1 N N N 21.022 3.062 -3.591 0.279 2.779 -0.008 H7 2NW 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 2NW BR CAI SING N N 1 2NW CAG NAH DOUB Y N 2 2NW CAG CAI SING Y N 3 2NW NAH CAK SING Y N 4 2NW CAI CAJ DOUB Y N 5 2NW CAK CAE DOUB Y N 6 2NW CAK CAL SING Y N 7 2NW CAJ CAL SING Y N 8 2NW CAJ NAA SING N N 9 2NW CAE CAC SING Y N 10 2NW CAL CAF DOUB Y N 11 2NW CAC CAD DOUB Y N 12 2NW CAF CAD SING Y N 13 2NW CAG H1 SING N N 14 2NW CAE H2 SING N N 15 2NW CAC H3 SING N N 16 2NW CAD H4 SING N N 17 2NW CAF H5 SING N N 18 2NW NAA H6 SING N N 19 2NW NAA H7 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 2NW SMILES ACDLabs 12.01 "Brc1c(c2ccccc2nc1)N" 2NW InChI InChI 1.03 "InChI=1S/C9H7BrN2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H,(H2,11,12)" 2NW InChIKey InChI 1.03 TYGUEEGQSYNEHB-UHFFFAOYSA-N 2NW SMILES_CANONICAL CACTVS 3.385 "Nc1c(Br)cnc2ccccc12" 2NW SMILES CACTVS 3.385 "Nc1c(Br)cnc2ccccc12" 2NW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c(cn2)Br)N" 2NW SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c(cn2)Br)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 2NW "SYSTEMATIC NAME" ACDLabs 12.01 3-bromoquinolin-4-amine 2NW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-bromanylquinolin-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 2NW "Create component" 2013-12-11 RCSB 2NW "Initial release" 2013-12-25 RCSB #