data_4VY # _chem_comp.id 4VY _chem_comp.name "2-[(5-BROMO-2-PYRIDYL)-METHYL-AMINO]ETHANOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2015-05-08 _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 231.090 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4VY _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 5AI4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4VY C1 C1 C 0 1 N N N 17.415 11.603 14.736 3.348 2.003 0.249 C1 4VY 1 4VY N2 N2 N 0 1 N N N 18.325 11.316 13.704 2.758 0.761 -0.254 N2 4VY 2 4VY C3 C3 C 0 1 N N N 19.205 10.242 14.161 3.615 -0.275 -0.836 C3 4VY 3 4VY C4 C4 C 0 1 N N N 19.322 9.053 13.294 4.071 -1.237 0.262 C4 4VY 4 4VY O5 O5 O 0 1 N N N 20.607 8.928 12.743 2.938 -1.934 0.785 O5 4VY 5 4VY C6 C6 C 0 1 Y N N 17.677 10.842 12.557 1.383 0.564 -0.179 C6 4VY 6 4VY C7 C7 C 0 1 Y N N 18.519 10.893 11.433 0.564 1.591 0.278 C7 4VY 7 4VY C8 C8 C 0 1 Y N N 18.113 10.345 10.244 -0.802 1.382 0.348 C8 4VY 8 4VY C9 C9 C 0 1 Y N N 16.839 9.867 10.146 -1.304 0.147 -0.044 C9 4VY 9 4VY C10 C10 C 0 1 Y N N 15.956 9.824 11.244 -0.432 -0.828 -0.488 C10 4VY 10 4VY N11 N11 N 0 1 Y N N 16.381 10.291 12.465 0.866 -0.597 -0.548 N11 4VY 11 4VY BR BR BR 0 0 N N N 16.418 9.281 8.455 -3.162 -0.195 0.031 BR 4VY 12 4VY H11C H11C H 0 0 N N N 16.740 12.410 14.416 3.383 2.740 -0.553 H11C 4VY 13 4VY H12C H12C H 0 0 N N N 16.827 10.703 14.967 2.742 2.388 1.070 H12C 4VY 14 4VY H13C H13C H 0 0 N N N 17.967 11.920 15.633 4.359 1.807 0.606 H13C 4VY 15 4VY H31C H31C H 0 0 N N N 20.213 10.667 14.278 3.057 -0.826 -1.593 H31C 4VY 16 4VY H32C H32C H 0 0 N N N 18.834 9.903 15.139 4.487 0.192 -1.296 H32C 4VY 17 4VY H41C H41C H 0 0 N N N 19.103 8.155 13.891 4.779 -1.954 -0.153 H41C 4VY 18 4VY H42C H42C H 0 0 N N N 18.591 9.137 12.476 4.552 -0.673 1.062 H42C 4VY 19 4VY H5 H5 H 0 1 N N N 20.642 8.154 12.193 3.153 -2.563 1.488 H5 4VY 20 4VY H7 H7 H 0 1 N N N 19.488 11.365 11.506 0.988 2.539 0.575 H7 4VY 21 4VY H8 H8 H 0 1 N N N 18.788 10.293 9.402 -1.462 2.161 0.699 H8 4VY 22 4VY H10 H10 H 0 1 N N N 14.958 9.429 11.127 -0.818 -1.789 -0.793 H10 4VY 23 # 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 4VY C1 N2 SING N N 1 4VY N2 C3 SING N N 2 4VY N2 C6 SING N N 3 4VY C3 C4 SING N N 4 4VY C4 O5 SING N N 5 4VY C6 C7 SING Y N 6 4VY C6 N11 DOUB Y N 7 4VY C7 C8 DOUB Y N 8 4VY C8 C9 SING Y N 9 4VY C9 C10 DOUB Y N 10 4VY C9 BR SING N N 11 4VY C10 N11 SING Y N 12 4VY C1 H11C SING N N 13 4VY C1 H12C SING N N 14 4VY C1 H13C SING N N 15 4VY C3 H31C SING N N 16 4VY C3 H32C SING N N 17 4VY C4 H41C SING N N 18 4VY C4 H42C SING N N 19 4VY O5 H5 SING N N 20 4VY C7 H7 SING N N 21 4VY C8 H8 SING N N 22 4VY C10 H10 SING N N 23 # 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 4VY SMILES ACDLabs 12.01 "Brc1cnc(N(C)CCO)cc1" 4VY InChI InChI 1.03 "InChI=1S/C8H11BrN2O/c1-11(4-5-12)8-3-2-7(9)6-10-8/h2-3,6,12H,4-5H2,1H3" 4VY InChIKey InChI 1.03 FWDPWBASDJULOB-UHFFFAOYSA-N 4VY SMILES_CANONICAL CACTVS 3.385 "CN(CCO)c1ccc(Br)cn1" 4VY SMILES CACTVS 3.385 "CN(CCO)c1ccc(Br)cn1" 4VY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(CCO)c1ccc(cn1)Br" 4VY SMILES "OpenEye OEToolkits" 1.7.6 "CN(CCO)c1ccc(cn1)Br" # 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 4VY "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(5-bromopyridin-2-yl)(methyl)amino]ethanol" 4VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(5-bromanylpyridin-2-yl)-methyl-amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4VY "Create component" 2015-02-12 EBI 4VY "Initial release" 2015-05-13 RCSB #