data_9OG # _chem_comp.id 9OG _chem_comp.name "4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-23 _chem_comp.pdbx_modified_date 2017-08-11 _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 316.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9OG _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 5VVD _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 9OG C14 C1 C 0 1 N N N 60.073 29.117 -184.320 -1.940 0.207 0.273 C14 9OG 1 9OG C12 C2 C 0 1 N N N 62.324 29.101 -185.100 0.307 0.436 1.146 C12 9OG 2 9OG C11 C3 C 0 1 N N N 66.017 33.720 -188.049 6.438 2.153 -0.592 C11 9OG 3 9OG C10 C4 C 0 1 Y N N 65.303 30.105 -187.197 3.857 -0.530 0.299 C10 9OG 4 9OG C15 C5 C 0 1 N N N 60.221 28.153 -183.151 -2.760 0.068 -1.011 C15 9OG 5 9OG N28 N1 N 0 1 N N N 54.041 27.530 -180.569 -9.407 -0.367 0.565 N28 9OG 6 9OG C27 C6 C 0 1 N N N 55.124 27.597 -180.973 -8.304 -0.295 0.303 C27 9OG 7 9OG C24 C7 C 0 1 Y N N 56.302 27.729 -181.464 -6.913 -0.204 -0.026 C24 9OG 8 9OG C23 C8 C 0 1 Y N N 57.345 26.997 -180.946 -6.138 -1.362 -0.124 C23 9OG 9 9OG C22 C9 C 0 1 Y N N 58.629 27.105 -181.459 -4.799 -1.267 -0.442 C22 9OG 10 9OG C25 C10 C 0 1 Y N N 56.513 28.595 -182.545 -6.327 1.042 -0.258 C25 9OG 11 9OG C26 C11 C 0 1 Y N N 57.800 28.706 -183.062 -4.987 1.122 -0.575 C26 9OG 12 9OG C21 C12 C 0 1 Y N N 58.854 27.971 -182.529 -4.224 -0.028 -0.664 C21 9OG 13 9OG N13 N2 N 0 1 N N N 61.280 29.933 -184.495 -0.514 0.300 -0.065 N13 9OG 14 9OG C08 C13 C 0 1 Y N N 63.320 29.958 -185.850 1.761 0.528 0.760 C08 9OG 15 9OG C07 C14 C 0 1 Y N N 63.194 31.341 -185.903 2.326 1.777 0.514 C07 9OG 16 9OG C09 C15 C 0 1 Y N N 64.380 29.343 -186.499 2.501 -0.610 0.658 C09 9OG 17 9OG C05 C16 C 0 1 Y N N 65.179 31.484 -187.252 4.430 0.741 0.049 C05 9OG 18 9OG C06 C17 C 0 1 Y N N 64.119 32.109 -186.605 3.637 1.893 0.163 C06 9OG 19 9OG N01 N3 N 0 1 Y N N 66.322 29.482 -187.811 4.609 -1.632 0.197 N01 9OG 20 9OG C02 C18 C 0 1 Y N N 67.252 30.169 -188.493 5.880 -1.563 -0.139 C02 9OG 21 9OG N02 N4 N 0 1 N N N 68.261 29.482 -189.094 6.620 -2.733 -0.232 N02 9OG 22 9OG C03 C19 C 0 1 Y N N 67.162 31.553 -188.587 6.504 -0.336 -0.404 C03 9OG 23 9OG C04 C20 C 0 1 Y N N 66.121 32.219 -187.960 5.791 0.822 -0.312 C04 9OG 24 9OG H1 H1 H 0 1 N N N 59.216 29.781 -184.131 -2.247 1.108 0.804 H1 9OG 25 9OG H2 H2 H 0 1 N N N 59.894 28.540 -185.239 -2.107 -0.664 0.907 H2 9OG 26 9OG H3 H3 H 0 1 N N N 61.860 28.390 -185.799 0.015 1.338 1.683 H3 9OG 27 9OG H4 H4 H 0 1 N N N 62.849 28.546 -184.308 0.155 -0.434 1.786 H4 9OG 28 9OG H5 H5 H 0 1 N N N 65.417 33.995 -188.929 6.333 2.392 -1.651 H5 9OG 29 9OG H6 H6 H 0 1 N N N 65.534 34.108 -187.140 5.954 2.926 0.004 H6 9OG 30 9OG H7 H7 H 0 1 N N N 67.024 34.152 -188.142 7.496 2.104 -0.335 H7 9OG 31 9OG H8 H8 H 0 1 N N N 60.601 27.185 -183.509 -2.594 0.938 -1.645 H8 9OG 32 9OG H9 H9 H 0 1 N N N 60.918 28.569 -182.409 -2.453 -0.833 -1.543 H9 9OG 33 9OG H10 H10 H 0 1 N N N 57.160 26.324 -180.122 -6.586 -2.329 0.050 H10 9OG 34 9OG H11 H11 H 0 1 N N N 59.440 26.529 -181.038 -4.199 -2.161 -0.518 H11 9OG 35 9OG H12 H12 H 0 1 N N N 55.697 29.163 -182.967 -6.922 1.941 -0.189 H12 9OG 36 9OG H13 H13 H 0 1 N N N 57.984 29.374 -183.891 -4.533 2.086 -0.754 H13 9OG 37 9OG H14 H14 H 0 1 N N N 61.591 30.270 -183.606 -0.343 1.062 -0.705 H14 9OG 38 9OG H16 H16 H 0 1 N N N 62.372 31.824 -185.396 1.718 2.665 0.603 H16 9OG 39 9OG H17 H17 H 0 1 N N N 64.486 28.269 -186.460 2.047 -1.570 0.852 H17 9OG 40 9OG H18 H18 H 0 1 N N N 64.014 33.183 -186.647 4.064 2.867 -0.026 H18 9OG 41 9OG H19 H19 H 0 1 N N N 68.146 28.503 -188.923 6.201 -3.588 -0.051 H19 9OG 42 9OG H20 H20 H 0 1 N N N 68.240 29.653 -190.079 7.558 -2.695 -0.478 H20 9OG 43 9OG H21 H21 H 0 1 N N N 67.901 32.107 -189.147 7.548 -0.307 -0.678 H21 9OG 44 # 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 9OG N02 C02 SING N N 1 9OG C03 C02 DOUB Y N 2 9OG C03 C04 SING Y N 3 9OG C02 N01 SING Y N 4 9OG C11 C04 SING N N 5 9OG C04 C05 DOUB Y N 6 9OG N01 C10 DOUB Y N 7 9OG C05 C10 SING Y N 8 9OG C05 C06 SING Y N 9 9OG C10 C09 SING Y N 10 9OG C06 C07 DOUB Y N 11 9OG C09 C08 DOUB Y N 12 9OG C07 C08 SING Y N 13 9OG C08 C12 SING N N 14 9OG C12 N13 SING N N 15 9OG N13 C14 SING N N 16 9OG C14 C15 SING N N 17 9OG C15 C21 SING N N 18 9OG C26 C25 DOUB Y N 19 9OG C26 C21 SING Y N 20 9OG C25 C24 SING Y N 21 9OG C21 C22 DOUB Y N 22 9OG C24 C27 SING N N 23 9OG C24 C23 DOUB Y N 24 9OG C22 C23 SING Y N 25 9OG C27 N28 TRIP N N 26 9OG C14 H1 SING N N 27 9OG C14 H2 SING N N 28 9OG C12 H3 SING N N 29 9OG C12 H4 SING N N 30 9OG C11 H5 SING N N 31 9OG C11 H6 SING N N 32 9OG C11 H7 SING N N 33 9OG C15 H8 SING N N 34 9OG C15 H9 SING N N 35 9OG C23 H10 SING N N 36 9OG C22 H11 SING N N 37 9OG C25 H12 SING N N 38 9OG C26 H13 SING N N 39 9OG N13 H14 SING N N 40 9OG C07 H16 SING N N 41 9OG C09 H17 SING N N 42 9OG C06 H18 SING N N 43 9OG N02 H19 SING N N 44 9OG N02 H20 SING N N 45 9OG C03 H21 SING N N 46 # 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 9OG SMILES ACDLabs 12.01 "C(Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C" 9OG InChI InChI 1.03 "InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)" 9OG InChIKey InChI 1.03 CNMLPDIDKJDXOA-UHFFFAOYSA-N 9OG SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12" 9OG SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12" 9OG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N" 9OG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)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 9OG "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile" 9OG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]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 9OG "Create component" 2017-05-23 RCSB 9OG "Initial release" 2017-08-16 RCSB #