data_B6B # _chem_comp.id B6B _chem_comp.name "[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-19 _chem_comp.pdbx_modified_date 2018-08-24 _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 321.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6B _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 6EIL _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 B6B CAA C1 C 0 1 N N N 2.122 -31.847 -8.041 1.084 -2.689 1.881 CAA B6B 1 B6B OAP O1 O 0 1 N N N 3.036 -31.026 -8.773 1.027 -1.388 1.292 OAP B6B 2 B6B CAV C2 C 0 1 Y N N 2.470 -30.671 -9.961 2.130 -0.967 0.618 CAV B6B 3 B6B CAI C3 C 0 1 Y N N 1.133 -30.945 -10.230 3.242 -1.788 0.525 CAI B6B 4 B6B CAH C4 C 0 1 Y N N 0.584 -30.568 -11.450 4.364 -1.362 -0.159 CAH B6B 5 B6B CAR C5 C 0 1 Y N N 1.373 -29.919 -12.394 4.384 -0.108 -0.758 CAR B6B 6 B6B NAB N1 N 0 1 N N N 0.857 -29.551 -13.566 5.526 0.320 -1.445 NAB B6B 7 B6B CAL C6 C 0 1 Y N N 2.704 -29.647 -12.117 3.277 0.721 -0.672 CAL B6B 8 B6B CAW C7 C 0 1 Y N N 3.268 -30.023 -10.906 2.141 0.293 0.013 CAW B6B 9 B6B CAU C8 C 0 1 Y N N 4.610 -29.711 -10.706 0.954 1.175 0.108 CAU B6B 10 B6B NAO N2 N 0 1 Y N N 5.101 -28.652 -11.361 -0.260 0.673 -0.071 NAO B6B 11 B6B CAK C9 C 0 1 Y N N 5.445 -30.458 -9.880 1.115 2.536 0.393 CAK B6B 12 B6B NAN N3 N 0 1 Y N N 6.785 -30.077 -9.740 0.063 3.326 0.479 NAN B6B 13 B6B CAS C10 C 0 1 Y N N 7.223 -29.004 -10.411 -1.157 2.832 0.296 CAS B6B 14 B6B NAC N4 N 0 1 N N N 8.477 -28.575 -10.334 -2.260 3.660 0.386 NAC B6B 15 B6B CAX C11 C 0 1 Y N N 6.380 -28.270 -11.232 -1.325 1.465 0.015 CAX B6B 16 B6B CAQ C12 C 0 1 N N N 6.909 -27.166 -11.904 -2.678 0.910 -0.185 CAQ B6B 17 B6B OAD O2 O 0 1 N N N 8.086 -26.851 -11.748 -3.639 1.653 -0.230 OAD B6B 18 B6B CAT C13 C 0 1 Y N N 6.102 -26.464 -12.802 -2.865 -0.549 -0.329 CAT B6B 19 B6B CAG C14 C 0 1 Y N N 4.765 -26.161 -12.543 -4.151 -1.100 -0.387 CAG B6B 20 B6B CAE C15 C 0 1 Y N N 3.997 -25.458 -13.466 -4.271 -2.471 -0.523 CAE B6B 21 B6B CAF C16 C 0 1 Y N N 4.563 -25.033 -14.661 -3.128 -3.247 -0.596 CAF B6B 22 B6B NAM N5 N 0 1 Y N N 5.905 -25.322 -14.924 -1.928 -2.701 -0.539 NAM B6B 23 B6B CAJ C17 C 0 1 Y N N 6.670 -26.034 -13.993 -1.762 -1.401 -0.415 CAJ B6B 24 B6B H1 H1 H 0 1 N N N 2.575 -32.136 -7.081 1.253 -3.433 1.102 H1 B6B 25 B6B H2 H2 H 0 1 N N N 1.194 -31.286 -7.854 1.900 -2.726 2.602 H2 B6B 26 B6B H3 H3 H 0 1 N N N 1.893 -32.751 -8.625 0.142 -2.900 2.387 H3 B6B 27 B6B H4 H4 H 0 1 N N N 0.524 -31.449 -9.494 3.232 -2.763 0.989 H4 B6B 28 B6B H5 H5 H 0 1 N N N -0.453 -30.779 -11.665 5.228 -2.005 -0.228 H5 B6B 29 B6B H6 H6 H 0 1 N N N -0.106 -29.819 -13.606 5.542 1.196 -1.860 H6 B6B 30 B6B H7 H7 H 0 1 N N N 0.931 -28.559 -13.666 6.301 -0.260 -1.505 H7 B6B 31 B6B H8 H8 H 0 1 N N N 3.309 -29.137 -12.852 3.293 1.696 -1.137 H8 B6B 32 B6B H9 H9 H 0 1 N N N 5.064 -31.321 -9.354 2.105 2.941 0.542 H9 B6B 33 B6B H10 H10 H 0 1 N N N 8.996 -29.169 -9.719 -2.153 4.621 0.303 H10 B6B 34 B6B H11 H11 H 0 1 N N N 8.892 -28.593 -11.244 -3.141 3.281 0.533 H11 B6B 35 B6B H12 H12 H 0 1 N N N 4.319 -26.477 -11.611 -5.027 -0.471 -0.327 H12 B6B 36 B6B H13 H13 H 0 1 N N N 2.960 -25.243 -13.253 -5.247 -2.932 -0.571 H13 B6B 37 B6B H14 H14 H 0 1 N N N 3.972 -24.485 -15.380 -3.219 -4.318 -0.702 H14 B6B 38 B6B H15 H15 H 0 1 N N N 7.707 -26.250 -14.202 -0.763 -0.990 -0.372 H15 B6B 39 # 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 B6B NAM CAF DOUB Y N 1 B6B NAM CAJ SING Y N 2 B6B CAF CAE SING Y N 3 B6B CAJ CAT DOUB Y N 4 B6B NAB CAR SING N N 5 B6B CAE CAG DOUB Y N 6 B6B CAT CAG SING Y N 7 B6B CAT CAQ SING N N 8 B6B CAR CAL DOUB Y N 9 B6B CAR CAH SING Y N 10 B6B CAL CAW SING Y N 11 B6B CAQ OAD DOUB N N 12 B6B CAQ CAX SING N N 13 B6B CAH CAI DOUB Y N 14 B6B NAO CAX DOUB Y N 15 B6B NAO CAU SING Y N 16 B6B CAX CAS SING Y N 17 B6B CAW CAU SING N N 18 B6B CAW CAV DOUB Y N 19 B6B CAU CAK DOUB Y N 20 B6B CAS NAC SING N N 21 B6B CAS NAN DOUB Y N 22 B6B CAI CAV SING Y N 23 B6B CAV OAP SING N N 24 B6B CAK NAN SING Y N 25 B6B OAP CAA SING N N 26 B6B CAA H1 SING N N 27 B6B CAA H2 SING N N 28 B6B CAA H3 SING N N 29 B6B CAI H4 SING N N 30 B6B CAH H5 SING N N 31 B6B NAB H6 SING N N 32 B6B NAB H7 SING N N 33 B6B CAL H8 SING N N 34 B6B CAK H9 SING N N 35 B6B NAC H10 SING N N 36 B6B NAC H11 SING N N 37 B6B CAG H12 SING N N 38 B6B CAE H13 SING N N 39 B6B CAF H14 SING N N 40 B6B CAJ H15 SING N N 41 # 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 B6B InChI InChI 1.03 "InChI=1S/C17H15N5O2/c1-24-14-5-4-11(18)7-12(14)13-9-21-17(19)15(22-13)16(23)10-3-2-6-20-8-10/h2-9H,18H2,1H3,(H2,19,21)" B6B InChIKey InChI 1.03 WJYWQSXTQZIHBX-UHFFFAOYSA-N B6B SMILES_CANONICAL CACTVS 3.385 "COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3" B6B SMILES CACTVS 3.385 "COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3" B6B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)N" B6B SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)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 B6B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B6B "Create component" 2017-09-19 EBI B6B "Initial release" 2018-08-29 RCSB #