data_5JJ # _chem_comp.id 5JJ _chem_comp.name "N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-02 _chem_comp.pdbx_modified_date 2017-03-17 _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 370.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JJ _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 5E39 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5JJ C1 C1 C 0 1 Y N N 30.665 -14.406 11.170 5.338 0.877 -0.949 C1 5JJ 1 5JJ C2 C2 C 0 1 Y N N 31.995 -14.681 11.540 5.293 -0.138 -0.003 C2 5JJ 2 5JJ C3 C3 C 0 1 Y N N 33.027 -13.845 11.078 4.073 -0.530 0.525 C3 5JJ 3 5JJ C12 C4 C 0 1 Y N N 33.947 -8.457 8.075 -1.865 0.811 0.093 C12 5JJ 4 5JJ C13 C5 C 0 1 Y N N 33.456 -7.497 8.986 -2.308 1.961 0.735 C13 5JJ 5 5JJ C14 C6 C 0 1 Y N N 33.120 -6.193 8.579 -3.424 2.628 0.265 C14 5JJ 6 5JJ C15 C7 C 0 1 Y N N 33.244 -5.833 7.232 -4.099 2.152 -0.844 C15 5JJ 7 5JJ C16 C8 C 0 1 Y N N 33.752 -6.761 6.301 -3.662 1.008 -1.486 C16 5JJ 8 5JJ C17 C9 C 0 1 Y N N 34.076 -8.062 6.726 -2.543 0.339 -1.025 C17 5JJ 9 5JJ C20 C10 C 0 1 N N N 35.732 -10.082 8.508 -0.886 -0.926 1.566 C20 5JJ 10 5JJ C21 C11 C 0 1 N N N 36.263 -9.735 9.823 -1.073 -2.219 0.888 C21 5JJ 11 5JJ C22 C12 C 0 1 N N N 36.662 -9.500 10.934 -1.223 -3.250 0.346 C22 5JJ 12 5JJ C23 C13 C 0 1 N N N 37.191 -9.250 12.274 -1.410 -4.542 -0.333 C23 5JJ 13 5JJ C25 C14 C 0 1 N N N 36.329 -8.202 13.000 -1.565 -5.649 0.712 C25 5JJ 14 5JJ C4 C15 C 0 1 Y N N 32.715 -12.723 10.245 2.909 0.135 0.069 C4 5JJ 15 5JJ C5 C16 C 0 1 Y N N 31.357 -12.491 9.938 3.041 1.161 -0.898 C5 5JJ 16 5JJ N6 N1 N 0 1 Y N N 30.400 -13.366 10.346 4.253 1.490 -1.361 N6 5JJ 17 5JJ C7 C17 C 0 1 Y N N 33.650 -11.744 9.808 1.640 -0.204 0.556 C7 5JJ 18 5JJ C8 C18 C 0 1 Y N N 33.309 -10.618 8.999 0.531 0.468 0.085 C8 5JJ 19 5JJ C9 C19 C 0 1 Y N N 31.917 -10.439 8.724 0.667 1.480 -0.870 C9 5JJ 20 5JJ C10 C20 C 0 1 Y N N 30.963 -11.363 9.179 1.890 1.825 -1.355 C10 5JJ 21 5JJ N11 N2 N 0 1 N N N 34.284 -9.729 8.514 -0.738 0.134 0.566 N11 5JJ 22 5JJ CL1 CL1 CL 0 0 N N N 34.693 -9.168 5.542 -1.995 -1.097 -1.832 CL18 5JJ 23 5JJ CL2 CL2 CL 0 0 N N N 33.347 -7.923 10.673 -1.462 2.559 2.128 CL19 5JJ 24 5JJ N24 N3 N 0 1 N N N 34.290 -14.190 11.455 3.995 -1.541 1.472 N24 5JJ 25 5JJ H1 H1 H 0 1 N N N 29.860 -15.022 11.542 6.294 1.174 -1.355 H1 5JJ 26 5JJ H2 H2 H 0 1 N N N 32.221 -15.526 12.173 6.204 -0.621 0.319 H2 5JJ 27 5JJ H3 H3 H 0 1 N N N 32.768 -5.473 9.303 -3.768 3.522 0.763 H3 5JJ 28 5JJ H4 H4 H 0 1 N N N 32.951 -4.846 6.907 -4.970 2.675 -1.210 H4 5JJ 29 5JJ H5 H5 H 0 1 N N N 33.891 -6.475 5.269 -4.189 0.642 -2.355 H5 5JJ 30 5JJ H6 H6 H 0 1 N N N 35.857 -11.159 8.323 -1.753 -0.716 2.193 H6 5JJ 31 5JJ H7 H7 H 0 1 N N N 36.256 -9.512 7.727 0.009 -0.968 2.187 H7 5JJ 32 5JJ H8 H8 H 0 1 N N N 37.183 -10.188 12.849 -2.305 -4.501 -0.953 H8 5JJ 33 5JJ H9 H9 H 0 1 N N N 38.223 -8.878 12.193 -0.543 -4.753 -0.959 H9 5JJ 34 5JJ H10 H10 H 0 1 N N N 36.737 -8.023 14.006 -0.670 -5.691 1.332 H10 5JJ 35 5JJ H11 H11 H 0 1 N N N 36.337 -7.262 12.429 -2.432 -5.439 1.338 H11 5JJ 36 5JJ H12 H12 H 0 1 N N N 35.296 -8.571 13.084 -1.704 -6.607 0.209 H12 5JJ 37 5JJ H13 H13 H 0 1 N N N 34.681 -11.860 10.107 1.531 -0.985 1.293 H13 5JJ 38 5JJ H14 H14 H 0 1 N N N 31.594 -9.578 8.157 -0.212 1.996 -1.228 H14 5JJ 39 5JJ H15 H15 H 0 1 N N N 29.919 -11.212 8.948 1.977 2.610 -2.093 H15 5JJ 40 5JJ H16 H16 H 0 1 N N N 34.255 -15.005 12.033 4.802 -1.987 1.773 H16 5JJ 41 5JJ H17 H17 H 0 1 N N N 34.840 -14.382 10.642 3.133 -1.803 1.832 H17 5JJ 42 # 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 5JJ CL1 C17 SING N N 1 5JJ C16 C17 DOUB Y N 2 5JJ C16 C15 SING Y N 3 5JJ C17 C12 SING Y N 4 5JJ C15 C14 DOUB Y N 5 5JJ C12 N11 SING N N 6 5JJ C12 C13 DOUB Y N 7 5JJ C20 N11 SING N N 8 5JJ C20 C21 SING N N 9 5JJ N11 C8 SING N N 10 5JJ C14 C13 SING Y N 11 5JJ C9 C8 DOUB Y N 12 5JJ C9 C10 SING Y N 13 5JJ C13 CL2 SING N N 14 5JJ C8 C7 SING Y N 15 5JJ C10 C5 DOUB Y N 16 5JJ C7 C4 DOUB Y N 17 5JJ C21 C22 TRIP N N 18 5JJ C5 C4 SING Y N 19 5JJ C5 N6 SING Y N 20 5JJ C4 C3 SING Y N 21 5JJ N6 C1 DOUB Y N 22 5JJ C22 C23 SING N N 23 5JJ C3 N24 SING N N 24 5JJ C3 C2 DOUB Y N 25 5JJ C1 C2 SING Y N 26 5JJ C23 C25 SING N N 27 5JJ C1 H1 SING N N 28 5JJ C2 H2 SING N N 29 5JJ C14 H3 SING N N 30 5JJ C15 H4 SING N N 31 5JJ C16 H5 SING N N 32 5JJ C20 H6 SING N N 33 5JJ C20 H7 SING N N 34 5JJ C23 H8 SING N N 35 5JJ C23 H9 SING N N 36 5JJ C25 H10 SING N N 37 5JJ C25 H11 SING N N 38 5JJ C25 H12 SING N N 39 5JJ C7 H13 SING N N 40 5JJ C9 H14 SING N N 41 5JJ C10 H15 SING N N 42 5JJ N24 H16 SING N N 43 5JJ N24 H17 SING N N 44 # 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 5JJ SMILES ACDLabs 12.01 "c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC#CCC" 5JJ InChI InChI 1.03 "InChI=1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24)" 5JJ InChIKey InChI 1.03 XBWBLXQDIZDDLL-UHFFFAOYSA-N 5JJ SMILES_CANONICAL CACTVS 3.385 "CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl" 5JJ SMILES CACTVS 3.385 "CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl" 5JJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl" 5JJ SMILES "OpenEye OEToolkits" 1.9.2 "CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)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 5JJ "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine" 5JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N6-[2,6-bis(chloranyl)phenyl]-N6-pent-2-ynyl-quinoline-4,6-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5JJ "Create component" 2015-10-02 EBI 5JJ "Initial release" 2017-03-22 RCSB #