data_QHC # _chem_comp.id QHC _chem_comp.name "N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-24 _chem_comp.pdbx_modified_date 2015-10-02 _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 332.800 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QHC _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 4ZGX _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 QHC C1 C1 C 0 1 Y N N 66.218 -23.947 209.106 3.797 -0.521 0.688 C1 QHC 1 QHC C2 C2 C 0 1 Y N N 65.532 -23.317 210.137 4.596 0.329 -0.063 C2 QHC 2 QHC C3 C3 C 0 1 Y N N 66.013 -23.405 211.442 4.025 1.351 -0.800 C3 QHC 3 QHC C4 C4 C 0 1 Y N N 67.159 -24.159 211.701 2.656 1.529 -0.792 C4 QHC 4 QHC C5 C5 C 0 1 Y N N 67.884 -24.779 210.667 1.848 0.678 -0.041 C5 QHC 5 QHC C6 C6 C 0 1 Y N N 67.370 -24.689 209.363 2.426 -0.350 0.701 C6 QHC 6 QHC C8 C7 C 0 1 Y N N 69.091 -25.617 210.961 0.376 0.867 -0.030 C8 QHC 7 QHC C9 C8 C 0 1 Y N N 68.927 -26.746 211.772 -0.173 2.121 0.219 C9 QHC 8 QHC C11 C9 C 0 1 Y N N 71.152 -27.344 211.573 -2.307 1.289 0.003 C11 QHC 9 QHC C12 C10 C 0 1 Y N N 70.379 -25.379 210.425 -0.480 -0.215 -0.277 C12 QHC 10 QHC C13 C11 C 0 1 Y N N 71.430 -26.240 210.780 -1.838 0.009 -0.262 C13 QHC 11 QHC C14 C12 C 0 1 N N R 72.815 -26.060 210.191 -2.840 -1.082 -0.528 C14 QHC 12 QHC C15 C13 C 0 1 N N N 73.110 -24.565 210.097 -2.192 -2.456 -0.362 C15 QHC 13 QHC C16 C14 C 0 1 N N N 72.066 -23.946 209.139 -0.905 -2.490 -1.195 C16 QHC 14 QHC C17 C15 C 0 1 N N N 70.599 -24.160 209.556 0.121 -1.567 -0.539 C17 QHC 15 QHC C18 C16 C 0 1 N N N 74.426 -26.656 212.148 -4.979 -0.124 0.138 C18 QHC 16 QHC C19 C17 C 0 1 N N N 75.642 -27.474 212.568 -6.126 0.006 1.107 C19 QHC 17 QHC C21 C18 C 0 1 N N N 76.763 -26.570 213.106 -7.145 1.007 0.559 C21 QHC 18 QHC CL7 CL1 CL 0 0 N N N 64.101 -22.403 209.746 6.318 0.111 -0.076 CL7 QHC 19 QHC N10 N1 N 0 1 Y N N 69.940 -27.550 212.048 -1.480 2.288 0.229 N10 QHC 20 QHC O20 O1 O 0 1 N N N 73.878 -25.941 212.969 -4.977 0.521 -0.889 O20 QHC 21 QHC F22 F1 F 0 1 N N N 65.729 -23.843 207.853 4.360 -1.520 1.402 F22 QHC 22 QHC N23 N2 N 0 1 N N N 73.940 -26.764 210.874 -3.955 -0.956 0.414 N23 QHC 23 QHC H1 H1 H 0 1 N N N 65.504 -22.894 212.246 4.651 2.010 -1.383 H1 QHC 24 QHC H2 H2 H 0 1 N N N 67.497 -24.269 212.721 2.212 2.328 -1.368 H2 QHC 25 QHC H3 H3 H 0 1 N N N 67.871 -25.198 208.553 1.804 -1.011 1.285 H3 QHC 26 QHC H4 H4 H 0 1 N N N 67.952 -26.965 212.181 0.477 2.964 0.406 H4 QHC 27 QHC H5 H5 H 0 1 N N N 71.940 -28.045 211.804 -3.372 1.469 0.020 H5 QHC 28 QHC H6 H6 H 0 1 N N N 72.774 -26.440 209.159 -3.216 -0.985 -1.547 H6 QHC 29 QHC H7 H7 H 0 1 N N N 74.124 -24.406 209.701 -1.953 -2.624 0.688 H7 QHC 30 QHC H8 H8 H 0 1 N N N 73.028 -24.103 211.092 -2.877 -3.229 -0.710 H8 QHC 31 QHC H9 H9 H 0 1 N N N 72.207 -24.393 208.144 -0.515 -3.508 -1.225 H9 QHC 32 QHC H10 H10 H 0 1 N N N 72.252 -22.863 209.084 -1.114 -2.145 -2.207 H10 QHC 33 QHC H11 H11 H 0 1 N N N 70.265 -23.273 210.113 0.981 -1.457 -1.199 H11 QHC 34 QHC H12 H12 H 0 1 N N N 69.993 -24.271 208.645 0.449 -2.005 0.404 H12 QHC 35 QHC H13 H13 H 0 1 N N N 75.343 -28.182 213.355 -6.604 -0.965 1.236 H13 QHC 36 QHC H14 H14 H 0 1 N N N 76.018 -28.031 211.697 -5.752 0.357 2.068 H14 QHC 37 QHC H15 H15 H 0 1 N N N 77.624 -27.188 213.400 -6.668 1.978 0.430 H15 QHC 38 QHC H16 H16 H 0 1 N N N 77.071 -25.862 212.323 -7.520 0.655 -0.402 H16 QHC 39 QHC H17 H17 H 0 1 N N N 76.396 -26.013 213.981 -7.975 1.100 1.260 H17 QHC 40 QHC H18 H18 H 0 1 N N N 74.421 -27.429 210.302 -3.957 -1.472 1.235 H18 QHC 41 # 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 QHC F22 C1 SING N N 1 QHC C1 C6 DOUB Y N 2 QHC C1 C2 SING Y N 3 QHC C16 C17 SING N N 4 QHC C16 C15 SING N N 5 QHC C6 C5 SING Y N 6 QHC C17 C12 SING N N 7 QHC CL7 C2 SING N N 8 QHC C15 C14 SING N N 9 QHC C2 C3 DOUB Y N 10 QHC C14 C13 SING N N 11 QHC C14 N23 SING N N 12 QHC C12 C13 DOUB Y N 13 QHC C12 C8 SING Y N 14 QHC C5 C8 SING N N 15 QHC C5 C4 DOUB Y N 16 QHC C13 C11 SING Y N 17 QHC N23 C18 SING N N 18 QHC C8 C9 DOUB Y N 19 QHC C3 C4 SING Y N 20 QHC C11 N10 DOUB Y N 21 QHC C9 N10 SING Y N 22 QHC C18 C19 SING N N 23 QHC C18 O20 DOUB N N 24 QHC C19 C21 SING N N 25 QHC C3 H1 SING N N 26 QHC C4 H2 SING N N 27 QHC C6 H3 SING N N 28 QHC C9 H4 SING N N 29 QHC C11 H5 SING N N 30 QHC C14 H6 SING N N 31 QHC C15 H7 SING N N 32 QHC C15 H8 SING N N 33 QHC C16 H9 SING N N 34 QHC C16 H10 SING N N 35 QHC C17 H11 SING N N 36 QHC C17 H12 SING N N 37 QHC C19 H13 SING N N 38 QHC C19 H14 SING N N 39 QHC C21 H15 SING N N 40 QHC C21 H16 SING N N 41 QHC C21 H17 SING N N 42 QHC N23 H18 SING N N 43 # 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 QHC SMILES ACDLabs 12.01 "c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F" QHC InChI InChI 1.03 "InChI=1S/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)/t17-/m1/s1" QHC InChIKey InChI 1.03 BTXHAHICPWSTRI-QGZVFWFLSA-N QHC SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c(F)c3" QHC SMILES CACTVS 3.385 "CCC(=O)N[CH]1CCCc2c1cncc2c3ccc(Cl)c(F)c3" QHC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(c(c3)F)Cl" QHC SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=O)NC1CCCc2c1cncc2c3ccc(c(c3)F)Cl" # 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 QHC "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide" QHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(8R)-4-(4-chloranyl-3-fluoranyl-phenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QHC "Create component" 2015-04-24 EBI QHC "Initial release" 2015-10-07 RCSB #