data_H0B # _chem_comp.id H0B _chem_comp.name "6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Cl2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-27 _chem_comp.pdbx_modified_date 2019-02-22 _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 428.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0B _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 6I16 _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 H0B CAH C1 C 0 1 N N N 1.802 -6.870 -7.573 7.845 2.433 0.774 CAH H0B 1 H0B NAG N1 N 0 1 Y N N 1.970 -6.651 -8.981 6.469 2.141 0.367 NAG H0B 2 H0B CAT C2 C 0 1 Y N N 1.592 -5.528 -9.504 5.782 0.999 0.629 CAT H0B 3 H0B NAF N2 N 0 1 Y N N 2.488 -7.423 -9.933 5.625 2.993 -0.358 NAF H0B 4 H0B CAE C3 C 0 1 Y N N 2.406 -6.760 -11.062 4.478 2.388 -0.531 CAE H0B 5 H0B CAD C4 C 0 1 Y N N 1.848 -5.575 -10.787 4.547 1.128 0.081 CAD H0B 6 H0B NAC N3 N 0 1 N N N 1.589 -4.594 -11.630 3.519 0.168 0.119 NAC H0B 7 H0B CAB C5 C 0 1 N N N 0.408 -3.948 -11.559 2.334 0.426 -0.469 CAB H0B 8 H0B OAA O1 O 0 1 N N N -0.450 -4.250 -10.774 2.119 1.523 -0.949 OAA H0B 9 H0B CAI C6 C 0 1 N N N 0.199 -2.873 -12.455 1.301 -0.619 -0.531 CAI H0B 10 H0B CAJ C7 C 0 1 N N N -0.802 -1.953 -12.233 0.143 -0.405 -1.219 CAJ H0B 11 H0B CAS C8 C 0 1 Y N N 0.965 -2.691 -13.575 1.507 -1.913 0.144 CAS H0B 12 H0B NAR N4 N 0 1 Y N N 1.940 -3.526 -13.853 2.612 -2.177 0.826 NAR H0B 13 H0B CAQ C9 C 0 1 Y N N 2.712 -3.366 -14.945 2.786 -3.337 1.426 CAQ H0B 14 H0B CAP C10 C 0 1 Y N N 2.512 -2.341 -15.824 1.823 -4.335 1.371 CAP H0B 15 H0B CAO C11 C 0 1 Y N N 1.494 -1.467 -15.554 0.649 -4.116 0.674 CAO H0B 16 H0B CAN C12 C 0 1 Y N N 0.718 -1.629 -14.417 0.483 -2.880 0.045 CAN H0B 17 H0B CAL C13 C 0 1 N N N -0.299 -0.756 -14.166 -0.725 -2.550 -0.719 CAL H0B 18 H0B OAM O2 O 0 1 N N N -0.486 0.147 -14.914 -1.626 -3.362 -0.823 OAM H0B 19 H0B NAK N5 N 0 1 N N N -1.063 -0.900 -13.096 -0.833 -1.340 -1.301 NAK H0B 20 H0B CAU C14 C 0 1 N N N -2.055 0.098 -12.796 -2.046 -1.028 -2.060 CAU H0B 21 H0B CAV C15 C 0 1 Y N N -1.316 1.180 -12.227 -3.068 -0.408 -1.141 CAV H0B 22 H0B CAW C16 C 0 1 Y N N -0.993 1.248 -10.876 -3.100 0.963 -0.969 CAW H0B 23 H0B CAX C17 C 0 1 Y N N -0.229 2.267 -10.325 -4.038 1.532 -0.127 CAX H0B 24 H0B CL1 CL1 CL 0 0 N N N 0.144 2.338 -8.627 -4.080 3.254 0.089 CL1 H0B 25 H0B CAY C18 C 0 1 Y N N 0.234 3.302 -11.117 -4.944 0.728 0.544 CAY H0B 26 H0B CL2 CL2 CL 0 0 N N N 1.112 4.466 -10.478 -6.122 1.441 1.602 CL2 H0B 27 H0B CAZ C19 C 0 1 Y N N -0.080 3.261 -12.453 -4.910 -0.644 0.371 CAZ H0B 28 H0B CBA C20 C 0 1 Y N N -0.836 2.228 -12.988 -3.976 -1.211 -0.476 CBA H0B 29 H0B H1 H1 H 0 1 N N N 2.189 -7.865 -7.307 8.533 2.095 -0.001 H1 H0B 30 H0B H2 H2 H 0 1 N N N 2.354 -6.100 -7.014 7.961 3.507 0.920 H2 H0B 31 H0B H3 H3 H 0 1 N N N 0.733 -6.813 -7.318 8.066 1.913 1.707 H3 H0B 32 H0B H4 H4 H 0 1 N N N 1.145 -4.699 -8.975 6.152 0.143 1.175 H4 H0B 33 H0B H5 H5 H 0 1 N N N 2.729 -7.106 -12.033 3.624 2.790 -1.055 H5 H0B 34 H0B H6 H6 H 0 1 N N N 2.265 -4.331 -12.318 3.663 -0.680 0.568 H6 H0B 35 H0B H7 H7 H 0 1 N N N -1.411 -2.057 -11.347 -0.000 0.543 -1.715 H7 H0B 36 H0B H8 H8 H 0 1 N N N 3.511 -4.068 -15.130 3.700 -3.516 1.972 H8 H0B 37 H0B H9 H9 H 0 1 N N N 3.134 -2.224 -16.699 1.990 -5.277 1.871 H9 H0B 38 H0B H10 H10 H 0 1 N N N 1.295 -0.648 -16.229 -0.116 -4.877 0.617 H10 H0B 39 H0B H11 H11 H 0 1 N N N -2.572 0.420 -13.712 -1.804 -0.327 -2.859 H11 H0B 40 H0B H12 H12 H 0 1 N N N -2.791 -0.290 -12.077 -2.452 -1.944 -2.490 H12 H0B 41 H0B H13 H13 H 0 1 N N N -1.355 0.468 -10.223 -2.393 1.590 -1.493 H13 H0B 42 H0B H14 H14 H 0 1 N N N 0.269 4.050 -13.102 -5.616 -1.272 0.894 H14 H0B 43 H0B H15 H15 H 0 1 N N N -1.059 2.244 -14.045 -3.950 -2.282 -0.611 H15 H0B 44 # # 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 H0B CAP CAO DOUB Y N 1 H0B CAP CAQ SING Y N 2 H0B CAO CAN SING Y N 3 H0B CAQ NAR DOUB Y N 4 H0B OAM CAL DOUB N N 5 H0B CAN CAL SING N N 6 H0B CAN CAS DOUB Y N 7 H0B CAL NAK SING N N 8 H0B NAR CAS SING Y N 9 H0B CAS CAI SING N N 10 H0B NAK CAU SING N N 11 H0B NAK CAJ SING N N 12 H0B CBA CAZ DOUB Y N 13 H0B CBA CAV SING Y N 14 H0B CAU CAV SING N N 15 H0B CAI CAJ DOUB N N 16 H0B CAI CAB SING N N 17 H0B CAZ CAY SING Y N 18 H0B CAV CAW DOUB Y N 19 H0B NAC CAB SING N N 20 H0B NAC CAD SING N N 21 H0B CAB OAA DOUB N N 22 H0B CAY CL2 SING N N 23 H0B CAY CAX DOUB Y N 24 H0B CAE CAD SING Y N 25 H0B CAE NAF DOUB Y N 26 H0B CAW CAX SING Y N 27 H0B CAD CAT DOUB Y N 28 H0B CAX CL1 SING N N 29 H0B NAF NAG SING Y N 30 H0B CAT NAG SING Y N 31 H0B NAG CAH SING N N 32 H0B CAH H1 SING N N 33 H0B CAH H2 SING N N 34 H0B CAH H3 SING N N 35 H0B CAT H4 SING N N 36 H0B CAE H5 SING N N 37 H0B NAC H6 SING N N 38 H0B CAJ H7 SING N N 39 H0B CAQ H8 SING N N 40 H0B CAP H9 SING N N 41 H0B CAO H10 SING N N 42 H0B CAU H11 SING N N 43 H0B CAU H12 SING N N 44 H0B CAW H13 SING N N 45 H0B CAZ H14 SING N N 46 H0B CBA H15 SING N N 47 # # 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 H0B InChI InChI 1.03 "InChI=1S/C20H15Cl2N5O2/c1-26-10-13(8-24-26)25-19(28)15-11-27(9-12-4-5-16(21)17(22)7-12)20(29)14-3-2-6-23-18(14)15/h2-8,10-11H,9H2,1H3,(H,25,28)" H0B InChIKey InChI 1.03 SVPAXEMWEZLCLS-UHFFFAOYSA-N H0B SMILES_CANONICAL CACTVS 3.385 "Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cccnc24)cn1" H0B SMILES CACTVS 3.385 "Cn1cc(NC(=O)C2=CN(Cc3ccc(Cl)c(Cl)c3)C(=O)c4cccnc24)cn1" H0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2nccc3)Cc4ccc(c(c4)Cl)Cl" H0B SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2nccc3)Cc4ccc(c(c4)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id H0B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-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 H0B "Create component" 2018-10-27 EBI H0B "Initial release" 2019-02-27 RCSB ##