data_C3V # _chem_comp.id C3V _chem_comp.name "5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 F2 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-11 _chem_comp.pdbx_modified_date 2018-02-16 _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 426.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C3V _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 6AY5 _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 C3V C4 C1 C 0 1 Y N N -2.073 5.512 0.189 -4.223 0.193 -0.132 C4 C3V 1 C3V C5 C2 C 0 1 Y N N -1.726 6.893 0.185 -5.412 -0.273 0.460 C5 C3V 2 C3V C11 C3 C 0 1 Y N N 0.359 3.339 -1.793 -0.561 -0.370 0.497 C11 C3V 3 C3V C7 C4 C 0 1 Y N N -1.247 4.354 -0.276 -2.892 -0.461 -0.060 C7 C3V 4 C3V C8 C5 C 0 1 Y N N -1.268 3.165 0.473 -2.738 -1.778 -0.486 C8 C3V 5 C3V C9 C6 C 0 1 Y N N -0.483 2.067 0.085 -1.500 -2.390 -0.422 C9 C3V 6 C3V C10 C7 C 0 1 Y N N 0.300 2.152 -1.069 -0.410 -1.686 0.068 C10 C3V 7 C3V C12 C8 C 0 1 Y N N -0.425 4.431 -1.428 -1.794 0.241 0.434 C12 C3V 8 C3V C13 C9 C 0 1 N N N -0.354 5.670 -2.263 -1.956 1.666 0.899 C13 C3V 9 C3V N2 N1 N 0 1 Y N N -3.675 6.716 1.103 -5.831 1.598 -0.614 N2 C3V 10 C3V C3 C10 C 0 1 Y N N -3.301 5.443 0.786 -4.516 1.352 -0.789 C3 C3V 11 C3V C1 C11 C 0 1 N N N -4.948 7.096 1.735 -6.570 2.743 -1.151 C1 C3V 12 C3V C17 C12 C 0 1 N N N 1.227 -0.112 -0.543 0.967 -3.736 -0.029 C17 C3V 13 C3V C18 C13 C 0 1 N N N -0.103 -0.451 0.126 0.086 -4.142 -1.218 C18 C3V 14 C3V C19 C14 C 0 1 N N N -0.568 0.787 0.916 -1.371 -3.817 -0.886 C19 C3V 15 C3V C20 C15 C 0 1 Y N N 2.088 1.178 -2.438 1.997 -1.501 0.354 C20 C3V 16 C3V C21 C16 C 0 1 Y N N 1.718 1.206 -3.792 2.789 -1.740 1.471 C21 C3V 17 C3V C22 C17 C 0 1 Y N N 2.685 1.386 -4.765 3.917 -0.971 1.679 C22 C3V 18 C3V C23 C18 C 0 1 Y N N 4.018 1.480 -4.366 4.249 0.027 0.780 C23 C3V 19 C3V C24 C19 C 0 1 Y N N 4.422 1.440 -3.023 3.469 0.286 -0.348 C24 C3V 20 C3V C25 C20 C 0 1 Y N N 3.425 1.322 -2.039 2.327 -0.505 -0.544 C25 C3V 21 C3V C27 C21 C 0 1 N N N 6.543 1.840 -3.933 5.056 1.950 -0.780 C27 C3V 22 C3V C30 C22 C 0 1 N N N 6.418 1.745 -1.496 3.223 1.701 -2.364 C30 C3V 23 C3V F14 F1 F 0 1 N N N 0.056 5.312 -3.543 -3.161 1.794 1.598 F14 C3V 24 C3V F15 F2 F 0 1 N N N 0.602 6.561 -1.800 -0.891 2.006 1.739 F15 C3V 25 C3V N16 N2 N 0 1 N N N 1.117 1.054 -1.417 0.856 -2.280 0.135 N16 C3V 26 C3V N26 N3 N 0 1 N N N 5.790 1.642 -2.844 3.938 1.315 -1.145 N26 C3V 27 C3V N6 N4 N 0 1 Y N N -2.685 7.616 0.690 -6.368 0.569 0.169 N6 C3V 28 C3V O28 O1 O 0 1 N N N 7.727 2.078 -3.984 5.599 2.869 -1.364 O28 C3V 29 C3V S29 S1 S 0 1 N N N 5.452 1.699 -5.336 5.588 1.182 0.725 S29 C3V 30 C3V H1 H1 H 0 1 N N N -0.792 7.288 -0.187 -5.517 -1.171 1.052 H1 C3V 31 C3V H2 H2 H 0 1 N N N 1.018 3.414 -2.645 0.289 0.171 0.884 H2 C3V 32 C3V H3 H3 H 0 1 N N N -1.891 3.095 1.352 -3.589 -2.322 -0.868 H3 C3V 33 C3V H4 H4 H 0 1 N N N -1.346 6.144 -2.291 -1.964 2.331 0.035 H4 C3V 34 C3V H5 H5 H 0 1 N N N -3.871 4.545 0.973 -3.822 1.962 -1.347 H5 C3V 35 C3V H6 H6 H 0 1 N N N -4.998 8.191 1.831 -6.966 2.492 -2.135 H6 C3V 36 C3V H7 H7 H 0 1 N N N -5.785 6.744 1.114 -7.392 2.992 -0.481 H7 C3V 37 C3V H8 H8 H 0 1 N N N -5.013 6.637 2.733 -5.900 3.599 -1.237 H8 C3V 38 C3V H9 H9 H 0 1 N N N 1.554 -0.975 -1.141 0.621 -4.237 0.875 H9 C3V 39 C3V H10 H10 H 0 1 N N N 1.974 0.098 0.237 2.003 -4.008 -0.228 H10 C3V 40 C3V H11 H11 H 0 1 N N N -0.851 -0.708 -0.639 0.391 -3.588 -2.105 H11 C3V 41 C3V H12 H12 H 0 1 N N N 0.030 -1.302 0.810 0.189 -5.212 -1.400 H12 C3V 42 C3V H13 H13 H 0 1 N N N 0.069 0.899 1.806 -1.718 -4.485 -0.098 H13 C3V 43 C3V H14 H14 H 0 1 N N N -1.612 0.636 1.229 -1.983 -3.963 -1.776 H14 C3V 44 C3V H15 H15 H 0 1 N N N 0.682 1.087 -4.073 2.526 -2.520 2.170 H15 C3V 45 C3V H16 H16 H 0 1 N N N 2.414 1.452 -5.808 4.540 -1.148 2.543 H16 C3V 46 C3V H17 H17 H 0 1 N N N 3.685 1.342 -0.991 1.702 -0.336 -1.408 H17 C3V 47 C3V H18 H18 H 0 1 N N N 5.660 1.555 -0.722 2.488 2.469 -2.126 H18 C3V 48 C3V H19 H19 H 0 1 N N N 7.225 1.002 -1.410 3.934 2.091 -3.093 H19 C3V 49 C3V H20 H20 H 0 1 N N N 6.834 2.755 -1.361 2.718 0.830 -2.780 H20 C3V 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 C3V S29 C23 SING N N 1 C3V S29 C27 SING N N 2 C3V C22 C23 DOUB Y N 3 C3V C22 C21 SING Y N 4 C3V C23 C24 SING Y N 5 C3V O28 C27 DOUB N N 6 C3V C27 N26 SING N N 7 C3V C21 C20 DOUB Y N 8 C3V F14 C13 SING N N 9 C3V C24 N26 SING N N 10 C3V C24 C25 DOUB Y N 11 C3V N26 C30 SING N N 12 C3V C20 C25 SING Y N 13 C3V C20 N16 SING N N 14 C3V C13 F15 SING N N 15 C3V C13 C12 SING N N 16 C3V C11 C12 DOUB Y N 17 C3V C11 C10 SING Y N 18 C3V C12 C7 SING Y N 19 C3V N16 C10 SING N N 20 C3V N16 C17 SING N N 21 C3V C10 C9 DOUB Y N 22 C3V C17 C18 SING N N 23 C3V C7 C4 SING N N 24 C3V C7 C8 DOUB Y N 25 C3V C9 C8 SING Y N 26 C3V C9 C19 SING N N 27 C3V C18 C19 SING N N 28 C3V C5 C4 SING Y N 29 C3V C5 N6 DOUB Y N 30 C3V C4 C3 DOUB Y N 31 C3V N6 N2 SING Y N 32 C3V C3 N2 SING Y N 33 C3V N2 C1 SING N N 34 C3V C5 H1 SING N N 35 C3V C11 H2 SING N N 36 C3V C8 H3 SING N N 37 C3V C13 H4 SING N N 38 C3V C3 H5 SING N N 39 C3V C1 H6 SING N N 40 C3V C1 H7 SING N N 41 C3V C1 H8 SING N N 42 C3V C17 H9 SING N N 43 C3V C17 H10 SING N N 44 C3V C18 H11 SING N N 45 C3V C18 H12 SING N N 46 C3V C19 H13 SING N N 47 C3V C19 H14 SING N N 48 C3V C21 H15 SING N N 49 C3V C22 H16 SING N N 50 C3V C25 H17 SING N N 51 C3V C30 H18 SING N N 52 C3V C30 H19 SING N N 53 C3V C30 H20 SING N N 54 # 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 C3V SMILES ACDLabs 12.01 "c1(cn(C)nc1)c2cc3CCCN(c3cc2C(F)F)c4cc5c(cc4)SC(N5C)=O" C3V InChI InChI 1.03 "InChI=1S/C22H20F2N4OS/c1-26-12-14(11-25-26)16-8-13-4-3-7-28(18(13)10-17(16)21(23)24)15-5-6-20-19(9-15)27(2)22(29)30-20/h5-6,8-12,21H,3-4,7H2,1-2H3" C3V InChIKey InChI 1.03 WJHMCLBLUFFBIF-UHFFFAOYSA-N C3V SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2cc3CCCN(c4ccc5SC(=O)N(C)c5c4)c3cc2C(F)F" C3V SMILES CACTVS 3.385 "Cn1cc(cn1)c2cc3CCCN(c4ccc5SC(=O)N(C)c5c4)c3cc2C(F)F" C3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c(c4)N(C(=O)S5)C" C3V SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c(c4)N(C(=O)S5)C" # 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 C3V "SYSTEMATIC NAME" ACDLabs 12.01 "5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one" C3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-3-methyl-1,3-benzothiazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C3V "Create component" 2017-09-11 RCSB C3V "Initial release" 2018-02-21 RCSB #