data_G7V # _chem_comp.id G7V _chem_comp.name "4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-14 _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 371.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7V _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 6DDJ _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 G7V C1 C1 C 0 1 Y N N 21.549 70.857 39.613 1.139 4.297 0.051 C1 G7V 1 G7V C2 C2 C 0 1 Y N N 22.695 71.150 40.298 2.420 4.706 -0.083 C2 G7V 2 G7V C10 C3 C 0 1 N N R 17.338 66.447 41.399 -0.885 -1.662 0.022 C10 G7V 3 G7V C11 C4 C 0 1 N N N 17.239 65.170 40.588 -2.185 -2.350 -0.392 C11 G7V 4 G7V C12 C5 C 0 1 N N S 16.328 65.385 39.387 -3.325 -1.829 0.493 C12 G7V 5 G7V C13 C6 C 0 1 N N N 17.265 69.587 47.169 5.538 -1.852 0.625 C13 G7V 6 G7V C15 C7 C 0 1 N N N 15.171 67.220 38.252 -4.696 0.152 0.064 C15 G7V 7 G7V C16 C8 C 0 1 N N N 15.072 68.667 37.813 -5.922 -0.594 0.525 C16 G7V 8 G7V O17 O1 O 0 1 N N N 14.280 66.432 38.048 -4.809 1.240 -0.459 O17 G7V 9 G7V C19 C9 C 0 1 Y N N 18.047 67.463 40.459 -1.067 -0.167 0.056 C19 G7V 10 G7V C20 C10 C 0 1 Y N N 19.193 68.147 40.811 0.051 0.643 -0.021 C20 G7V 11 G7V C21 C11 C 0 1 Y N N 18.085 68.427 38.256 -2.462 1.791 0.199 C21 G7V 12 G7V C22 C12 C 0 1 Y N N 19.215 69.130 38.592 -1.350 2.601 0.124 C22 G7V 13 G7V C24 C13 C 0 1 Y N N 21.013 69.739 40.224 1.119 2.894 -0.070 C24 G7V 14 G7V C01 C14 C 0 1 N N N 16.671 64.448 38.216 -4.625 -2.557 0.145 C01 G7V 15 G7V C03 C15 C 0 1 Y N N 17.492 68.697 45.967 4.164 -1.891 0.225 C03 G7V 16 G7V C04 C16 C 0 1 Y N N 18.205 67.514 46.075 3.158 -1.559 1.138 C04 G7V 17 G7V C05 C17 C 0 1 Y N N 18.409 66.723 44.964 1.838 -1.598 0.751 C05 G7V 18 G7V C06 C18 C 0 1 Y N N 16.968 69.076 44.745 3.824 -2.255 -1.081 C06 G7V 19 G7V C07 C19 C 0 1 Y N N 17.171 68.279 43.638 2.503 -2.287 -1.464 C07 G7V 20 G7V C08 C20 C 0 1 Y N N 17.877 67.099 43.745 1.504 -1.966 -0.549 C08 G7V 21 G7V C18 C21 C 0 1 Y N N 17.489 67.601 39.210 -2.325 0.407 0.164 C18 G7V 22 G7V C23 C22 C 0 1 Y N N 19.770 68.985 39.868 -0.084 2.028 0.012 C23 G7V 23 G7V N01 N1 N 0 1 N N N 16.322 66.775 38.937 -3.474 -0.391 0.233 N01 G7V 24 G7V N09 N2 N 0 1 N N N 18.074 66.238 42.609 0.168 -1.999 -0.939 N09 G7V 25 G7V N14 N3 N 0 1 N N N 17.090 70.259 48.060 6.628 -1.820 0.942 N14 G7V 26 G7V N3 N4 N 0 1 Y N N 21.814 69.366 41.217 2.354 2.487 -0.270 N3 G7V 27 G7V N4 N5 N 0 1 Y N N 22.849 70.255 41.253 3.188 3.612 -0.281 N4 G7V 28 G7V H1 H1 H 0 1 N N N 21.144 71.391 38.766 0.284 4.933 0.225 H1 G7V 29 G7V H2 H2 H 0 1 N N N 23.361 71.975 40.092 2.769 5.727 -0.039 H2 G7V 30 G7V H3 H3 H 0 1 N N N 16.326 66.816 41.622 -0.592 -2.011 1.013 H3 G7V 31 G7V H5 H4 H 0 1 N N N 16.827 64.369 41.219 -2.401 -2.125 -1.436 H5 G7V 32 G7V H4 H5 H 0 1 N N N 18.241 64.882 40.238 -2.084 -3.428 -0.264 H4 G7V 33 G7V H6 H6 H 0 1 N N N 15.307 65.132 39.708 -3.081 -1.991 1.543 H6 G7V 34 G7V H7 H7 H 0 1 N N N 14.106 68.834 37.315 -5.800 -0.882 1.569 H7 G7V 35 G7V H9 H8 H 0 1 N N N 15.149 69.323 38.693 -6.797 0.048 0.425 H9 G7V 36 G7V H8 H9 H 0 1 N N N 15.890 68.894 37.113 -6.054 -1.487 -0.085 H8 G7V 37 G7V H10 H10 H 0 1 N N N 19.628 68.033 41.793 1.032 0.200 -0.107 H10 G7V 38 G7V H11 H11 H 0 1 N N N 17.662 68.512 37.266 -3.444 2.233 0.286 H11 G7V 39 G7V H12 H12 H 0 1 N N N 19.674 69.793 37.874 -1.458 3.675 0.151 H12 G7V 40 G7V H13 H13 H 0 1 N N N 16.672 63.406 38.568 -4.474 -3.633 0.236 H13 G7V 41 G7V H14 H14 H 0 1 N N N 15.920 64.565 37.421 -5.413 -2.241 0.828 H14 G7V 42 G7V H15 H15 H 0 1 N N N 17.666 64.703 37.822 -4.913 -2.317 -0.878 H15 G7V 43 G7V H16 H16 H 0 1 N N N 18.602 67.210 47.032 3.418 -1.274 2.147 H16 G7V 44 G7V H17 H17 H 0 1 N N N 18.983 65.812 45.046 1.061 -1.342 1.456 H17 G7V 45 G7V H18 H18 H 0 1 N N N 16.402 69.992 44.658 4.598 -2.512 -1.789 H18 G7V 46 G7V H19 H19 H 0 1 N N N 16.774 68.581 42.680 2.239 -2.572 -2.472 H19 G7V 47 G7V H20 H20 H 0 1 N N N 17.864 65.309 42.914 -0.066 -2.245 -1.848 H20 G7V 48 G7V H21 H21 H 0 1 N N N 23.608 70.231 41.904 4.149 3.608 -0.410 H21 G7V 49 # # 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 G7V C16 C15 SING N N 1 G7V O17 C15 DOUB N N 2 G7V C01 C12 SING N N 3 G7V C15 N01 SING N N 4 G7V C21 C22 DOUB Y N 5 G7V C21 C18 SING Y N 6 G7V C22 C23 SING Y N 7 G7V N01 C18 SING N N 8 G7V N01 C12 SING N N 9 G7V C18 C19 DOUB Y N 10 G7V C12 C11 SING N N 11 G7V C1 C24 SING Y N 12 G7V C1 C2 DOUB Y N 13 G7V C23 C24 SING N N 14 G7V C23 C20 DOUB Y N 15 G7V C24 N3 DOUB Y N 16 G7V C2 N4 SING Y N 17 G7V C19 C20 SING Y N 18 G7V C19 C10 SING N N 19 G7V C11 C10 SING N N 20 G7V N3 N4 SING Y N 21 G7V C10 N09 SING N N 22 G7V N09 C08 SING N N 23 G7V C07 C08 DOUB Y N 24 G7V C07 C06 SING Y N 25 G7V C08 C05 SING Y N 26 G7V C06 C03 DOUB Y N 27 G7V C05 C04 DOUB Y N 28 G7V C03 C04 SING Y N 29 G7V C03 C13 SING N N 30 G7V C13 N14 TRIP N N 31 G7V C1 H1 SING N N 32 G7V C2 H2 SING N N 33 G7V C10 H3 SING N N 34 G7V C11 H5 SING N N 35 G7V C11 H4 SING N N 36 G7V C12 H6 SING N N 37 G7V C16 H7 SING N N 38 G7V C16 H9 SING N N 39 G7V C16 H8 SING N N 40 G7V C20 H10 SING N N 41 G7V C21 H11 SING N N 42 G7V C22 H12 SING N N 43 G7V C01 H13 SING N N 44 G7V C01 H14 SING N N 45 G7V C01 H15 SING N N 46 G7V C04 H16 SING N N 47 G7V C05 H17 SING N N 48 G7V C06 H18 SING N N 49 G7V C07 H19 SING N N 50 G7V N09 H20 SING N N 51 G7V N4 H21 SING N N 52 # # 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 G7V SMILES ACDLabs 12.01 "c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4" G7V InChI InChI 1.03 "InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1" G7V InChIKey InChI 1.03 DFHREBKXJWXHKG-LHSJRXKWSA-N G7V SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4" G7V SMILES CACTVS 3.385 "C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4" G7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N" G7V SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N" # # 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 G7V "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile" G7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(2~{S},4~{R})-1-ethanoyl-2-methyl-6-(1~{H}-pyrazol-3-yl)-3,4-dihydro-2~{H}-quinolin-4-yl]amino]benzenecarbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7V "Create component" 2018-05-14 RCSB G7V "Modify value order" 2018-05-17 RCSB G7V "Initial release" 2019-11-13 RCSB ##