data_H0Q # _chem_comp.id H0Q _chem_comp.name "2-[(3-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 Cl N4 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 392.838 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0Q _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 6I13 _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 H0Q CAM C1 C 0 1 N N N 31.041 -5.743 43.180 6.434 3.164 -0.240 CAM H0Q 1 H0Q NAN N1 N 0 1 Y N N 30.099 -5.305 42.233 5.504 2.039 -0.113 NAN H0Q 2 H0Q CAO C2 C 0 1 Y N N 30.348 -4.415 41.318 4.217 2.013 -0.547 CAO H0Q 3 H0Q NAR N2 N 0 1 Y N N 28.890 -5.718 42.089 5.787 0.798 0.472 NAR H0Q 4 H0Q CAQ C3 C 0 1 Y N N 28.358 -5.066 41.079 4.713 0.054 0.400 CAQ H0Q 5 H0Q CAP C4 C 0 1 Y N N 29.269 -4.273 40.570 3.706 0.794 -0.238 CAP H0Q 6 H0Q NBB N3 N 0 1 N N N 29.092 -3.427 39.542 2.398 0.350 -0.510 NBB H0Q 7 H0Q CAB C5 C 0 1 N N N 30.113 -2.921 38.878 2.018 -0.891 -0.147 CAB H0Q 8 H0Q OAA O1 O 0 1 N N N 31.256 -3.175 39.150 2.832 -1.662 0.326 OAA H0Q 9 H0Q CAC C6 C 0 1 N N N 29.876 -2.036 37.813 0.621 -1.314 -0.324 CAC H0Q 10 H0Q CAD C7 C 0 1 N N N 28.902 -1.112 37.977 -0.272 -0.500 -0.954 CAD H0Q 11 H0Q CAU C8 C 0 1 Y N N 30.649 -1.930 36.648 0.169 -2.625 0.172 CAU H0Q 12 H0Q CAV C9 C 0 1 Y N N 31.681 -2.787 36.345 1.029 -3.503 0.825 CAV H0Q 13 H0Q CAW C10 C 0 1 Y N N 32.411 -2.662 35.171 0.553 -4.717 1.270 CAW H0Q 14 H0Q CAX C11 C 0 1 Y N N 32.104 -1.672 34.278 -0.775 -5.073 1.073 CAX H0Q 15 H0Q CAY C12 C 0 1 Y N N 31.085 -0.809 34.574 -1.643 -4.219 0.429 CAY H0Q 16 H0Q CAT C13 C 0 1 Y N N 30.346 -0.935 35.735 -1.182 -2.985 -0.028 CAT H0Q 17 H0Q CAS C14 C 0 1 N N N 29.324 -0.045 35.983 -2.062 -2.035 -0.720 CAS H0Q 18 H0Q OBA O2 O 0 1 N N N 29.066 0.823 35.196 -3.231 -2.311 -0.911 OBA H0Q 19 H0Q NAE N4 N 0 1 N N N 28.605 -0.138 37.085 -1.568 -0.854 -1.137 NAE H0Q 20 H0Q CAF C15 C 0 1 N N N 27.551 0.811 37.365 -2.462 0.080 -1.825 CAF H0Q 21 H0Q CAG C16 C 0 1 Y N N 28.105 1.989 37.826 -3.118 0.986 -0.815 CAG H0Q 22 H0Q CAZ C17 C 0 1 Y N N 28.589 2.159 39.121 -2.517 2.180 -0.465 CAZ H0Q 23 H0Q CAK C18 C 0 1 Y N N 29.151 3.343 39.561 -3.119 3.012 0.462 CAK H0Q 24 H0Q CL CL1 CL 0 0 N N N 29.735 3.534 41.198 -2.365 4.513 0.901 CL H0Q 25 H0Q CAJ C19 C 0 1 Y N N 29.276 4.391 38.685 -4.322 2.647 1.039 CAJ H0Q 26 H0Q CAI C20 C 0 1 Y N N 28.824 4.247 37.389 -4.922 1.452 0.689 CAI H0Q 27 H0Q CAH C21 C 0 1 Y N N 28.252 3.069 36.999 -4.323 0.624 -0.241 CAH H0Q 28 H0Q H1 H1 H 0 1 N N N 30.591 -6.522 43.813 6.351 3.805 0.638 H1 H0Q 29 H0Q H2 H2 H 0 1 N N N 31.919 -6.155 42.660 7.453 2.786 -0.318 H2 H0Q 30 H0Q H3 H3 H 0 1 N N N 31.351 -4.895 43.808 6.190 3.738 -1.133 H3 H0Q 31 H0Q H4 H4 H 0 1 N N N 31.279 -3.883 41.191 3.696 2.816 -1.046 H4 H0Q 32 H0Q H5 H5 H 0 1 N N N 27.342 -5.167 40.728 4.619 -0.957 0.766 H5 H0Q 33 H0Q H6 H6 H 0 1 N N N 28.163 -3.174 39.273 1.770 0.938 -0.957 H6 H0Q 34 H0Q H7 H7 H 0 1 N N N 28.319 -1.154 38.885 0.064 0.459 -1.320 H7 H0Q 35 H0Q H8 H8 H 0 1 N N N 31.930 -3.577 37.038 2.064 -3.234 0.981 H8 H0Q 36 H0Q H9 H9 H 0 1 N N N 33.221 -3.346 34.963 1.219 -5.399 1.777 H9 H0Q 37 H0Q H10 H10 H 0 1 N N N 32.657 -1.574 33.355 -1.130 -6.029 1.428 H10 H0Q 38 H0Q H11 H11 H 0 1 N N N 30.853 -0.011 33.885 -2.674 -4.503 0.280 H11 H0Q 39 H0Q H12 H12 H 0 1 N N N 26.981 1.009 36.445 -1.888 0.680 -2.532 H12 H0Q 40 H0Q H13 H13 H 0 1 N N N 26.879 0.397 38.131 -3.228 -0.479 -2.362 H13 H0Q 41 H0Q H14 H14 H 0 1 N N N 28.522 1.331 39.811 -1.577 2.464 -0.916 H14 H0Q 42 H0Q H15 H15 H 0 1 N N N 29.724 5.320 39.006 -4.792 3.296 1.764 H15 H0Q 43 H0Q H16 H16 H 0 1 N N N 28.922 5.061 36.687 -5.861 1.167 1.140 H16 H0Q 44 H0Q H17 H17 H 0 1 N N N 27.897 2.986 35.983 -4.792 -0.309 -0.515 H17 H0Q 45 # # 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 H0Q CAX CAY DOUB Y N 1 H0Q CAX CAW SING Y N 2 H0Q CAY CAT SING Y N 3 H0Q CAW CAV DOUB Y N 4 H0Q OBA CAS DOUB N N 5 H0Q CAT CAS SING N N 6 H0Q CAT CAU DOUB Y N 7 H0Q CAS NAE SING N N 8 H0Q CAV CAU SING Y N 9 H0Q CAU CAC SING N N 10 H0Q CAH CAI DOUB Y N 11 H0Q CAH CAG SING Y N 12 H0Q NAE CAF SING N N 13 H0Q NAE CAD SING N N 14 H0Q CAF CAG SING N N 15 H0Q CAI CAJ SING Y N 16 H0Q CAC CAD DOUB N N 17 H0Q CAC CAB SING N N 18 H0Q CAG CAZ DOUB Y N 19 H0Q CAJ CAK DOUB Y N 20 H0Q CAB OAA DOUB N N 21 H0Q CAB NBB SING N N 22 H0Q CAZ CAK SING Y N 23 H0Q NBB CAP SING N N 24 H0Q CAK CL SING N N 25 H0Q CAP CAQ SING Y N 26 H0Q CAP CAO DOUB Y N 27 H0Q CAQ NAR DOUB Y N 28 H0Q CAO NAN SING Y N 29 H0Q NAR NAN SING Y N 30 H0Q NAN CAM SING N N 31 H0Q CAM H1 SING N N 32 H0Q CAM H2 SING N N 33 H0Q CAM H3 SING N N 34 H0Q CAO H4 SING N N 35 H0Q CAQ H5 SING N N 36 H0Q NBB H6 SING N N 37 H0Q CAD H7 SING N N 38 H0Q CAV H8 SING N N 39 H0Q CAW H9 SING N N 40 H0Q CAX H10 SING N N 41 H0Q CAY H11 SING N N 42 H0Q CAF H12 SING N N 43 H0Q CAF H13 SING N N 44 H0Q CAZ H14 SING N N 45 H0Q CAJ H15 SING N N 46 H0Q CAI H16 SING N N 47 H0Q CAH H17 SING N N 48 # # 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 H0Q InChI InChI 1.03 "InChI=1S/C21H17ClN4O2/c1-25-12-16(10-23-25)24-20(27)19-13-26(11-14-5-4-6-15(22)9-14)21(28)18-8-3-2-7-17(18)19/h2-10,12-13H,11H2,1H3,(H,24,27)" H0Q InChIKey InChI 1.03 XBJCGFCUIMJMDK-UHFFFAOYSA-N H0Q SMILES_CANONICAL CACTVS 3.385 "Cn1cc(NC(=O)C2=CN(Cc3cccc(Cl)c3)C(=O)c4ccccc24)cn1" H0Q SMILES CACTVS 3.385 "Cn1cc(NC(=O)C2=CN(Cc3cccc(Cl)c3)C(=O)c4ccccc24)cn1" H0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4cccc(c4)Cl" H0Q SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4cccc(c4)Cl" # _pdbx_chem_comp_identifier.comp_id H0Q _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 "2-[(3-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-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 H0Q "Create component" 2018-10-27 EBI H0Q "Initial release" 2019-02-27 RCSB ##