data_AVB # _chem_comp.id AVB _chem_comp.name "(3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Br N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2017-11-24 _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 284.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AVB _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 5OUI _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 AVB BR1 BR1 BR 0 0 N N N 9.477 -27.030 -17.858 -4.646 0.210 -0.227 BR1 AVB 1 AVB C02 C1 C 0 1 Y N N 7.935 -28.183 -18.007 -2.807 -0.141 0.035 C02 AVB 2 AVB C03 C2 C 0 1 Y N N 7.299 -28.716 -16.875 -2.371 -1.431 0.310 C03 AVB 3 AVB C04 C3 C 0 1 Y N N 6.182 -29.547 -17.066 -1.016 -1.645 0.494 C04 AVB 4 AVB C05 C4 C 0 1 Y N N 5.738 -29.796 -18.364 -0.142 -0.568 0.398 C05 AVB 5 AVB N06 N1 N 0 1 Y N N 6.397 -29.274 -19.427 -0.596 0.647 0.135 N06 AVB 6 AVB C07 C5 C 0 1 Y N N 7.450 -28.486 -19.283 -1.881 0.881 -0.051 C07 AVB 7 AVB N08 N2 N 0 1 N N N 4.629 -30.679 -18.671 1.225 -0.770 0.582 N08 AVB 8 AVB C09 C6 C 0 1 N N N 4.736 -32.051 -18.160 2.088 0.248 0.391 C09 AVB 9 AVB O10 O1 O 0 1 N N N 5.686 -32.355 -17.498 1.670 1.360 0.149 O10 AVB 10 AVB C11 C7 C 0 1 N N R 3.722 -33.174 -18.455 3.572 0.003 0.477 C11 AVB 11 AVB C12 C8 C 0 1 N N N 4.260 -33.809 -19.706 4.322 1.313 0.219 C12 AVB 12 AVB C13 C9 C 0 1 N N N 3.438 -34.936 -20.182 5.829 1.043 0.249 C13 AVB 13 AVB C14 C10 C 0 1 N N N 1.966 -34.525 -20.319 6.174 -0.019 -0.797 C14 AVB 14 AVB N15 N3 N 0 1 N N N 1.450 -33.847 -19.101 5.432 -1.253 -0.507 N15 AVB 15 AVB C16 C11 C 0 1 N N N 2.284 -32.712 -18.624 3.982 -1.030 -0.576 C16 AVB 16 AVB H1 H1 H 0 1 N N N 7.659 -28.493 -15.882 -3.073 -2.248 0.379 H1 AVB 17 AVB H2 H2 H 0 1 N N N 5.675 -29.986 -16.220 -0.643 -2.635 0.710 H2 AVB 18 AVB H3 H3 H 0 1 N N N 7.937 -28.075 -20.155 -2.215 1.886 -0.264 H3 AVB 19 AVB H4 H4 H 0 1 N N N 3.838 -30.371 -19.200 1.555 -1.642 0.848 H4 AVB 20 AVB H5 H5 H 0 1 N N N 3.764 -33.906 -17.635 3.823 -0.371 1.470 H5 AVB 21 AVB H6 H6 H 0 1 N N N 5.276 -34.178 -19.502 4.042 1.707 -0.758 H6 AVB 22 AVB H7 H7 H 0 1 N N N 4.299 -33.046 -20.497 4.066 2.037 0.992 H7 AVB 23 AVB H8 H8 H 0 1 N N N 3.514 -35.765 -19.463 6.368 1.964 0.024 H8 AVB 24 AVB H9 H9 H 0 1 N N N 3.812 -35.265 -21.163 6.116 0.687 1.238 H9 AVB 25 AVB H10 H10 H 0 1 N N N 1.869 -33.838 -21.173 5.900 0.345 -1.788 H10 AVB 26 AVB H11 H11 H 0 1 N N N 1.363 -35.427 -20.503 7.244 -0.223 -0.769 H11 AVB 27 AVB H12 H12 H 0 1 N N N 0.535 -33.498 -19.302 5.713 -1.998 -1.126 H12 AVB 28 AVB H14 H14 H 0 1 N N N 2.246 -31.895 -19.359 3.461 -1.969 -0.387 H14 AVB 29 AVB H15 H15 H 0 1 N N N 1.898 -32.354 -17.658 3.718 -0.661 -1.567 H15 AVB 30 # 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 AVB C14 C13 SING N N 1 AVB C14 N15 SING N N 2 AVB C13 C12 SING N N 3 AVB C12 C11 SING N N 4 AVB N06 C07 DOUB Y N 5 AVB N06 C05 SING Y N 6 AVB C07 C02 SING Y N 7 AVB N15 C16 SING N N 8 AVB N08 C05 SING N N 9 AVB N08 C09 SING N N 10 AVB C16 C11 SING N N 11 AVB C11 C09 SING N N 12 AVB C05 C04 DOUB Y N 13 AVB C09 O10 DOUB N N 14 AVB C02 BR1 SING N N 15 AVB C02 C03 DOUB Y N 16 AVB C04 C03 SING Y N 17 AVB C03 H1 SING N N 18 AVB C04 H2 SING N N 19 AVB C07 H3 SING N N 20 AVB N08 H4 SING N N 21 AVB C11 H5 SING N N 22 AVB C12 H6 SING N N 23 AVB C12 H7 SING N N 24 AVB C13 H8 SING N N 25 AVB C13 H9 SING N N 26 AVB C14 H10 SING N N 27 AVB C14 H11 SING N N 28 AVB N15 H12 SING N N 29 AVB C16 H14 SING N N 30 AVB C16 H15 SING N N 31 # 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 AVB InChI InChI 1.03 "InChI=1S/C11H14BrN3O/c12-9-3-4-10(14-7-9)15-11(16)8-2-1-5-13-6-8/h3-4,7-8,13H,1-2,5-6H2,(H,14,15,16)/t8-/m1/s1" AVB InChIKey InChI 1.03 LURZDHQDKHLCGG-MRVPVSSYSA-N AVB SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1" AVB SMILES CACTVS 3.385 "Brc1ccc(NC(=O)[CH]2CCCNC2)nc1" AVB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1Br)NC(=O)[C@@H]2CCCNC2" AVB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1Br)NC(=O)C2CCCNC2" # 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 AVB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AVB "Create component" 2017-08-24 EBI AVB "Initial release" 2017-11-29 RCSB #