data_9B3 # _chem_comp.id 9B3 _chem_comp.name "(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 Cl N2 O2 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-01 _chem_comp.pdbx_modified_date 2018-06-15 _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 293.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9B3 _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 5ZEQ _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 9B3 C1 C1 C 0 1 Y N N 35.611 -23.673 1.435 2.006 -0.259 0.745 C1 9B3 1 9B3 C2 C2 C 0 1 Y N N 35.401 -25.012 1.149 3.241 -0.206 0.122 C2 9B3 2 9B3 CL1 CL1 CL 0 0 N N N 35.986 -26.085 2.324 4.284 -1.594 0.114 CL1 9B3 3 9B3 C3 C3 C 0 1 Y N N 34.708 -25.446 0.021 3.636 0.976 -0.498 C3 9B3 4 9B3 N1 N1 N 0 1 N N N 34.590 -26.761 -0.111 4.874 1.044 -1.128 N1 9B3 5 9B3 N2 N2 N 0 1 Y N N 34.195 -24.570 -0.887 2.842 2.036 -0.494 N2 9B3 6 9B3 C4 C4 C 0 1 Y N N 34.414 -23.179 -0.574 1.660 2.014 0.092 C4 9B3 7 9B3 C5 C5 C 0 1 Y N N 35.110 -22.688 0.601 1.203 0.873 0.722 C5 9B3 8 9B3 C6 C6 C 0 1 N N N 35.365 -21.230 0.916 -0.149 0.861 1.386 C6 9B3 9 9B3 C7 C7 C 0 1 N N S 34.700 -20.588 2.233 -1.210 0.417 0.377 C7 9B3 10 9B3 C8 C8 C 0 1 N N N 35.303 -21.227 3.449 -0.951 -1.012 -0.028 C8 9B3 11 9B3 O1 O1 O 0 1 N N N 34.523 -22.086 3.937 -1.761 -1.616 -0.911 O1 9B3 12 9B3 O2 O2 O 0 1 N N N 36.534 -21.016 3.827 -0.015 -1.613 0.443 O2 9B3 13 9B3 C9 C9 C 0 1 N N N 34.781 -19.008 2.258 -2.597 0.524 1.014 C9 9B3 14 9B3 SE1 SE1 SE 0 0 N N N 34.377 -18.260 3.861 -3.965 0.109 -0.326 SE1 9B3 15 9B3 H1 H1 H 0 1 N N N 36.170 -23.395 2.316 1.673 -1.163 1.234 H1 9B3 16 9B3 H2 H2 H 0 1 N N N 34.086 -26.968 -0.949 5.458 0.270 -1.134 H2 9B3 17 9B3 H3 H3 H 0 1 N N N 35.499 -27.174 -0.158 5.153 1.866 -1.562 H3 9B3 18 9B3 H4 H4 H 0 1 N N N 34.030 -22.446 -1.268 1.041 2.898 0.076 H4 9B3 19 9B3 H5 H5 H 0 1 N N N 36.454 -21.107 1.012 -0.135 0.167 2.227 H5 9B3 20 9B3 H6 H6 H 0 1 N N N 35.004 -20.647 0.056 -0.386 1.862 1.746 H6 9B3 21 9B3 H7 H7 H 0 1 N N N 33.633 -20.853 2.207 -1.164 1.058 -0.504 H7 9B3 22 9B3 H8 H8 H 0 1 N N N 34.968 -22.562 4.628 -1.555 -2.533 -1.140 H8 9B3 23 9B3 H9 H9 H 0 1 N N N 35.806 -18.712 1.989 -2.672 -0.183 1.841 H9 9B3 24 9B3 H10 H10 H 0 1 N N N 34.078 -18.616 1.509 -2.748 1.537 1.387 H10 9B3 25 9B3 H11 H11 H 0 1 N N N 34.485 -16.807 3.762 -5.267 0.274 0.517 H11 9B3 26 # 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 9B3 N2 C4 DOUB Y N 1 9B3 N2 C3 SING Y N 2 9B3 C4 C5 SING Y N 3 9B3 N1 C3 SING N N 4 9B3 C3 C2 DOUB Y N 5 9B3 C5 C6 SING N N 6 9B3 C5 C1 DOUB Y N 7 9B3 C6 C7 SING N N 8 9B3 C2 C1 SING Y N 9 9B3 C2 CL1 SING N N 10 9B3 C7 C9 SING N N 11 9B3 C7 C8 SING N N 12 9B3 C9 SE1 SING N N 13 9B3 C8 O2 DOUB N N 14 9B3 C8 O1 SING N N 15 9B3 C1 H1 SING N N 16 9B3 N1 H2 SING N N 17 9B3 N1 H3 SING N N 18 9B3 C4 H4 SING N N 19 9B3 C6 H5 SING N N 20 9B3 C6 H6 SING N N 21 9B3 C7 H7 SING N N 22 9B3 O1 H8 SING N N 23 9B3 C9 H9 SING N N 24 9B3 C9 H10 SING N N 25 9B3 SE1 H11 SING N N 26 # 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 9B3 InChI InChI 1.03 "InChI=1S/C9H11ClN2O2Se/c10-7-2-5(3-12-8(7)11)1-6(4-15)9(13)14/h2-3,6,15H,1,4H2,(H2,11,12)(H,13,14)/t6-/m1/s1" 9B3 InChIKey InChI 1.03 ZMJHVPIYUURBAQ-ZCFIWIBFSA-N 9B3 SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(C[C@H](C[SeH])C(O)=O)cc1Cl" 9B3 SMILES CACTVS 3.385 "Nc1ncc(C[CH](C[SeH])C(O)=O)cc1Cl" 9B3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cnc(c1Cl)N)C[C@H](C[SeH])C(=O)O" 9B3 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cnc(c1Cl)N)CC(C[SeH])C(=O)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 9B3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9B3 "Create component" 2018-03-01 RCSB 9B3 "Initial release" 2018-06-20 RCSB #