data_4P1 # _chem_comp.id 4P1 _chem_comp.name "4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 Cl2 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-30 _chem_comp.pdbx_modified_date 2015-06-12 _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 457.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4P1 _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 4ZJW _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 4P1 C1 C1 C 0 1 N N N -22.907 10.637 50.606 -3.051 0.747 0.374 C1 4P1 1 4P1 C2 C2 C 0 1 Y N N -21.924 11.768 50.943 -4.520 0.834 0.266 C2 4P1 2 4P1 C3 C3 C 0 1 Y N N -22.661 12.940 51.582 -5.111 1.848 -0.495 C3 4P1 3 4P1 C7 C4 C 0 1 Y N N -20.749 11.327 51.772 -5.330 -0.101 0.919 C7 4P1 4 4P1 C10 C5 C 0 1 N N N -24.478 7.529 49.452 -0.972 -1.854 -2.220 C10 4P1 5 4P1 C11 C6 C 0 1 Y N N -22.789 9.374 48.750 -0.959 -0.077 -0.426 C11 4P1 6 4P1 C12 C7 C 0 1 Y N N -23.866 8.424 48.381 -0.266 -0.992 -1.206 C12 4P1 7 4P1 C13 C8 C 0 1 Y N N -24.257 8.393 47.045 1.102 -1.120 -1.059 C13 4P1 8 4P1 C14 C9 C 0 1 Y N N -22.206 10.235 47.830 -0.280 0.711 0.499 C14 4P1 9 4P1 C15 C10 C 0 1 Y N N -22.621 10.159 46.519 1.085 0.586 0.646 C15 4P1 10 4P1 C16 C11 C 0 1 Y N N -23.614 9.245 46.126 1.784 -0.334 -0.134 C16 4P1 11 4P1 C19 C12 C 0 1 Y N N -25.181 10.643 42.984 5.188 -1.872 0.340 C19 4P1 12 4P1 C20 C13 C 0 1 Y N N -25.044 9.576 42.086 6.002 -0.758 0.315 C20 4P1 13 4P1 C21 C14 C 0 1 Y N N -24.429 8.375 42.469 5.447 0.512 0.143 C21 4P1 14 4P1 C22 C15 C 0 1 N N N -24.338 7.246 41.493 6.319 1.704 0.117 C22 4P1 15 4P1 C24 C16 C 0 1 Y N N -23.943 8.212 43.781 4.067 0.652 -0.004 C24 4P1 16 4P1 C4 C17 C 0 1 Y N N -22.257 13.513 52.787 -6.488 1.922 -0.592 C4 4P1 17 4P1 C5 C18 C 0 1 Y N N -21.155 13.017 53.473 -7.280 0.996 0.062 C5 4P1 18 4P1 C6 C19 C 0 1 Y N N -20.408 11.952 52.970 -6.703 -0.013 0.812 C6 4P1 19 4P1 O2 O1 O 0 1 N N N -24.187 6.150 41.972 5.834 2.809 -0.033 O2 4P1 20 4P1 N2 N1 N 0 1 N N N -24.481 7.392 40.171 7.652 1.567 0.259 N2 4P1 21 4P1 C23 C20 C 0 1 N N N -24.434 6.376 39.123 8.517 2.749 0.234 C23 4P1 22 4P1 C18 C21 C 0 1 Y N N -24.714 10.540 44.286 3.819 -1.739 0.194 C18 4P1 23 4P1 CL2 CL1 CL 0 0 N N N -24.920 11.929 45.425 2.805 -3.147 0.219 CL2 4P1 24 4P1 C17 C22 C 0 1 Y N N -24.053 9.261 44.702 3.253 -0.475 0.022 C17 4P1 25 4P1 C9 C23 C 0 1 N N N -23.675 7.492 50.773 -2.463 -1.947 -1.898 C9 4P1 26 4P1 C8 C24 C 0 1 N N N -22.278 8.138 50.735 -3.020 -0.529 -1.713 C8 4P1 27 4P1 N1 N2 N 0 1 N N N -22.547 9.415 50.098 -2.346 0.069 -0.553 N1 4P1 28 4P1 O1 O2 O 0 1 N N N -24.118 10.891 50.705 -2.476 1.292 1.297 O1 4P1 29 4P1 F F1 F 0 1 N N N -23.755 13.504 51.019 -4.338 2.754 -1.134 F 4P1 30 4P1 CL1 CL2 CL 0 0 N N N -19.669 9.988 51.272 -4.609 -1.368 1.860 CL1 4P1 31 4P1 H1 H1 H 0 1 N N N -25.491 7.897 49.673 -0.844 -1.421 -3.212 H1 4P1 32 4P1 H2 H2 H 0 1 N N N -24.538 6.505 49.055 -0.538 -2.854 -2.205 H2 4P1 33 4P1 H3 H3 H 0 1 N N N -25.041 7.726 46.718 1.644 -1.833 -1.663 H3 4P1 34 4P1 H4 H4 H 0 1 N N N -21.449 10.943 48.133 -0.823 1.423 1.102 H4 4P1 35 4P1 H5 H5 H 0 1 N N N -22.177 10.811 45.782 1.611 1.199 1.363 H5 4P1 36 4P1 H6 H6 H 0 1 N N N -25.656 11.557 42.658 5.622 -2.853 0.468 H6 4P1 37 4P1 H7 H7 H 0 1 N N N -25.419 9.681 41.079 7.070 -0.868 0.429 H7 4P1 38 4P1 H8 H8 H 0 1 N N N -23.486 7.279 44.076 3.633 1.632 -0.137 H8 4P1 39 4P1 H9 H9 H 0 1 N N N -22.806 14.351 53.191 -6.946 2.704 -1.178 H9 4P1 40 4P1 H10 H10 H 0 1 N N N -20.871 13.465 54.414 -8.356 1.059 -0.017 H10 4P1 41 4P1 H11 H11 H 0 1 N N N -19.547 11.604 53.521 -7.329 -0.735 1.316 H11 4P1 42 4P1 H12 H12 H 0 1 N N N -24.643 8.327 39.856 8.039 0.686 0.379 H12 4P1 43 4P1 H13 H13 H 0 1 N N N -24.592 6.851 38.144 8.406 3.260 -0.723 H13 4P1 44 4P1 H14 H14 H 0 1 N N N -23.452 5.881 39.136 8.234 3.424 1.041 H14 4P1 45 4P1 H15 H15 H 0 1 N N N -25.223 5.630 39.300 9.555 2.443 0.363 H15 4P1 46 4P1 H16 H16 H 0 1 N N N -24.266 8.014 51.540 -2.984 -2.439 -2.720 H16 4P1 47 4P1 H17 H17 H 0 1 N N N -23.550 6.438 51.061 -2.604 -2.519 -0.982 H17 4P1 48 4P1 H18 H18 H 0 1 N N N -21.576 7.535 50.140 -2.819 0.066 -2.604 H18 4P1 49 4P1 H19 H19 H 0 1 N N N -21.875 8.275 51.749 -4.094 -0.574 -1.535 H19 4P1 50 # 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 4P1 C23 N2 SING N N 1 4P1 N2 C22 SING N N 2 4P1 C22 O2 DOUB N N 3 4P1 C22 C21 SING N N 4 4P1 C20 C21 DOUB Y N 5 4P1 C20 C19 SING Y N 6 4P1 C21 C24 SING Y N 7 4P1 C19 C18 DOUB Y N 8 4P1 C24 C17 DOUB Y N 9 4P1 C18 C17 SING Y N 10 4P1 C18 CL2 SING N N 11 4P1 C17 C16 SING N N 12 4P1 C16 C15 DOUB Y N 13 4P1 C16 C13 SING Y N 14 4P1 C15 C14 SING Y N 15 4P1 C13 C12 DOUB Y N 16 4P1 C14 C11 DOUB Y N 17 4P1 C12 C11 SING Y N 18 4P1 C12 C10 SING N N 19 4P1 C11 N1 SING N N 20 4P1 C10 C9 SING N N 21 4P1 N1 C1 SING N N 22 4P1 N1 C8 SING N N 23 4P1 C1 O1 DOUB N N 24 4P1 C1 C2 SING N N 25 4P1 C8 C9 SING N N 26 4P1 C2 C3 DOUB Y N 27 4P1 C2 C7 SING Y N 28 4P1 F C3 SING N N 29 4P1 CL1 C7 SING N N 30 4P1 C3 C4 SING Y N 31 4P1 C7 C6 DOUB Y N 32 4P1 C4 C5 DOUB Y N 33 4P1 C6 C5 SING Y N 34 4P1 C10 H1 SING N N 35 4P1 C10 H2 SING N N 36 4P1 C13 H3 SING N N 37 4P1 C14 H4 SING N N 38 4P1 C15 H5 SING N N 39 4P1 C19 H6 SING N N 40 4P1 C20 H7 SING N N 41 4P1 C24 H8 SING N N 42 4P1 C4 H9 SING N N 43 4P1 C5 H10 SING N N 44 4P1 C6 H11 SING N N 45 4P1 N2 H12 SING N N 46 4P1 C23 H13 SING N N 47 4P1 C23 H14 SING N N 48 4P1 C23 H15 SING N N 49 4P1 C9 H16 SING N N 50 4P1 C9 H17 SING N N 51 4P1 C8 H18 SING N N 52 4P1 C8 H19 SING N N 53 # 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 4P1 SMILES ACDLabs 12.01 "C(=O)(c1c(cccc1Cl)F)N2c3c(CCC2)cc(cc3)c4cc(ccc4Cl)C(=O)NC" 4P1 InChI InChI 1.03 "InChI=1S/C24H19Cl2FN2O2/c1-28-23(30)16-7-9-18(25)17(13-16)14-8-10-21-15(12-14)4-3-11-29(21)24(31)22-19(26)5-2-6-20(22)27/h2,5-10,12-13H,3-4,11H2,1H3,(H,28,30)" 4P1 InChIKey InChI 1.03 NWECRSKQCPBSPW-UHFFFAOYSA-N 4P1 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc(Cl)c(c1)c2ccc3N(CCCc3c2)C(=O)c4c(F)cccc4Cl" 4P1 SMILES CACTVS 3.385 "CNC(=O)c1ccc(Cl)c(c1)c2ccc3N(CCCc3c2)C(=O)c4c(F)cccc4Cl" 4P1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccc(c(c1)c2ccc3c(c2)CCCN3C(=O)c4c(cccc4Cl)F)Cl" 4P1 SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccc(c(c1)c2ccc3c(c2)CCCN3C(=O)c4c(cccc4Cl)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 4P1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide" 4P1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-chloranyl-3-[1-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4P1 "Create component" 2015-04-30 RCSB 4P1 "Initial release" 2015-06-17 RCSB #