data_G3J # _chem_comp.id G3J _chem_comp.name "1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-03 _chem_comp.pdbx_modified_date 2019-11-08 _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 380.871 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G3J _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 6DBC _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 G3J N3 N1 N 0 1 Y N N 21.864 69.196 41.212 -2.598 2.590 0.091 N3 G3J 1 G3J C10 C1 C 0 1 N N R 17.342 66.418 41.388 0.742 -1.439 -0.537 C10 G3J 2 G3J C13 C2 C 0 1 N N N 16.662 64.352 38.230 4.488 -2.302 -0.345 C13 G3J 3 G3J C15 C3 C 0 1 N N N 15.233 67.143 38.244 4.488 0.345 0.235 C15 G3J 4 G3J C20 C4 C 0 1 Y N N 19.217 68.019 40.777 -0.242 0.820 -0.193 C20 G3J 5 G3J C21 C5 C 0 1 Y N N 18.138 68.261 38.230 2.254 1.986 0.114 C21 G3J 6 G3J C22 C6 C 0 1 Y N N 19.286 68.966 38.559 1.123 2.770 0.192 C22 G3J 7 G3J C24 C7 C 0 1 Y N N 21.078 69.560 40.186 -1.356 3.026 0.124 C24 G3J 8 G3J C03 C8 C 0 1 Y N N 17.225 68.717 45.943 -4.234 -1.640 -1.426 C03 G3J 9 G3J C04 C9 C 0 1 Y N N 17.875 67.508 46.111 -4.059 -2.234 -0.190 C04 G3J 10 G3J C05 C10 C 0 1 Y N N 18.139 66.693 45.017 -2.793 -2.335 0.356 C05 G3J 11 G3J C06 C11 C 0 1 Y N N 16.841 69.088 44.662 -3.145 -1.152 -2.123 C06 G3J 12 G3J C07 C12 C 0 1 Y N N 17.112 68.266 43.568 -1.876 -1.255 -1.586 C07 G3J 13 G3J C08 C13 C 0 1 Y N N 17.769 67.049 43.731 -1.697 -1.840 -0.340 C08 G3J 14 G3J C1 C14 C 0 1 Y N N 21.631 70.666 39.561 -1.392 4.428 0.255 C1 G3J 15 G3J C11 C15 C 0 1 N N N 17.205 65.114 40.598 1.995 -2.194 -0.094 C11 G3J 16 G3J C12 C16 C 0 1 N N S 16.296 65.299 39.371 3.225 -1.521 -0.718 C12 G3J 17 G3J C16 C17 C 0 1 N N N 15.096 68.583 37.829 5.778 -0.304 -0.196 C16 G3J 18 G3J C18 C18 C 0 1 Y N N 17.499 67.458 39.177 2.143 0.618 -0.117 C18 G3J 19 G3J C19 C19 C 0 1 Y N N 18.046 67.334 40.447 0.895 0.036 -0.274 C19 G3J 20 G3J C2 C20 C 0 1 Y N N 22.790 70.972 40.244 -2.688 4.806 0.298 C2 G3J 21 G3J C23 C21 C 0 1 Y N N 19.832 68.835 39.829 -0.134 2.188 0.039 C23 G3J 22 G3J N09 N2 N 0 1 N N N 18.028 66.231 42.665 -0.414 -1.946 0.206 N09 G3J 23 G3J N14 N3 N 0 1 N N N 16.331 66.700 38.903 3.309 -0.155 -0.184 N14 G3J 24 G3J N4 N4 N 0 1 Y N N 22.941 70.085 41.252 -3.450 3.696 0.199 N4 G3J 25 G3J O17 O1 O 0 1 N N N 14.313 66.367 37.991 4.511 1.317 0.960 O17 G3J 26 G3J CL2 CL1 CL 0 0 N N N 18.979 65.149 45.278 -2.574 -3.080 1.909 CL2 G3J 27 G3J H2 H2 H 0 1 N N N 16.333 66.813 41.576 0.583 -1.600 -1.603 H2 G3J 28 G3J H3 H3 H 0 1 N N N 16.632 63.313 38.591 4.374 -3.343 -0.646 H3 G3J 29 G3J H4 H4 H 0 1 N N N 15.943 64.475 37.407 5.347 -1.867 -0.855 H4 G3J 30 G3J H5 H5 H 0 1 N N N 17.675 64.586 37.870 4.641 -2.250 0.733 H5 G3J 31 G3J H6 H6 H 0 1 N N N 19.645 67.917 41.763 -1.216 0.369 -0.312 H6 G3J 32 G3J H7 H7 H 0 1 N N N 17.734 68.334 37.231 3.229 2.435 0.233 H7 G3J 33 G3J H8 H8 H 0 1 N N N 19.753 69.613 37.831 1.211 3.831 0.372 H8 G3J 34 G3J H9 H9 H 0 1 N N N 17.021 69.357 46.789 -5.224 -1.562 -1.851 H9 G3J 35 G3J H10 H10 H 0 1 N N N 18.179 67.195 47.099 -4.911 -2.618 0.350 H10 G3J 36 G3J H11 H11 H 0 1 N N N 16.326 70.025 44.510 -3.286 -0.689 -3.089 H11 G3J 37 G3J H12 H12 H 0 1 N N N 16.808 68.578 42.580 -1.026 -0.869 -2.130 H12 G3J 38 G3J H13 H13 H 0 1 N N N 21.232 71.188 38.704 -0.535 5.083 0.312 H13 G3J 39 G3J H14 H14 H 0 1 N N N 16.772 64.342 41.252 2.075 -2.164 0.993 H14 G3J 40 G3J H15 H15 H 0 1 N N N 18.201 64.792 40.261 1.935 -3.230 -0.427 H15 G3J 41 G3J H16 H16 H 0 1 N N N 15.267 65.065 39.682 3.118 -1.489 -1.802 H16 G3J 42 G3J H17 H17 H 0 1 N N N 14.127 68.730 37.329 5.794 -0.393 -1.282 H17 G3J 43 G3J H18 H18 H 0 1 N N N 15.151 69.228 38.719 6.619 0.308 0.130 H18 G3J 44 G3J H19 H19 H 0 1 N N N 15.910 68.844 37.136 5.854 -1.294 0.252 H19 G3J 45 G3J H20 H20 H 0 1 N N N 23.463 71.784 40.012 -3.050 5.819 0.395 H20 G3J 46 G3J H21 H21 H 0 1 N N N 17.822 65.300 42.965 -0.291 -2.355 1.077 H21 G3J 47 G3J H1 H1 H 0 1 N N N 23.692 70.068 41.912 -4.420 3.669 0.202 H1 G3J 48 # # 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 G3J C16 C15 SING N N 1 G3J O17 C15 DOUB N N 2 G3J C13 C12 SING N N 3 G3J C21 C22 DOUB Y N 4 G3J C21 C18 SING Y N 5 G3J C15 N14 SING N N 6 G3J C22 C23 SING Y N 7 G3J N14 C18 SING N N 8 G3J N14 C12 SING N N 9 G3J C18 C19 DOUB Y N 10 G3J C12 C11 SING N N 11 G3J C1 C24 SING Y N 12 G3J C1 C2 DOUB Y N 13 G3J C23 C24 SING N N 14 G3J C23 C20 DOUB Y N 15 G3J C24 N3 DOUB Y N 16 G3J C2 N4 SING Y N 17 G3J C19 C20 SING Y N 18 G3J C19 C10 SING N N 19 G3J C11 C10 SING N N 20 G3J N3 N4 SING Y N 21 G3J C10 N09 SING N N 22 G3J N09 C08 SING N N 23 G3J C07 C08 DOUB Y N 24 G3J C07 C06 SING Y N 25 G3J C08 C05 SING Y N 26 G3J C06 C03 DOUB Y N 27 G3J C05 CL2 SING N N 28 G3J C05 C04 DOUB Y N 29 G3J C03 C04 SING Y N 30 G3J C10 H2 SING N N 31 G3J C13 H3 SING N N 32 G3J C13 H4 SING N N 33 G3J C13 H5 SING N N 34 G3J C20 H6 SING N N 35 G3J C21 H7 SING N N 36 G3J C22 H8 SING N N 37 G3J C03 H9 SING N N 38 G3J C04 H10 SING N N 39 G3J C06 H11 SING N N 40 G3J C07 H12 SING N N 41 G3J C1 H13 SING N N 42 G3J C11 H14 SING N N 43 G3J C11 H15 SING N N 44 G3J C12 H16 SING N N 45 G3J C16 H17 SING N N 46 G3J C16 H18 SING N N 47 G3J C16 H19 SING N N 48 G3J C2 H20 SING N N 49 G3J N09 H21 SING N N 50 G3J N4 H1 SING N N 51 # # 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 G3J SMILES ACDLabs 12.01 "n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3" G3J InChI InChI 1.03 "InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1" G3J InChIKey InChI 1.03 XRGFSBWBLFRFEN-RNODOKPDSA-N G3J SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4" G3J SMILES CACTVS 3.385 "C[CH]1C[CH](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4" G3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl" G3J SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl" # # 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 G3J "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one" G3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(2~{S},4~{R})-4-[(2-chlorophenyl)amino]-2-methyl-6-(1~{H}-pyrazol-3-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G3J "Create component" 2018-05-03 RCSB G3J "Modify value order" 2018-05-09 RCSB G3J "Initial release" 2019-11-13 RCSB ##