data_3WC # _chem_comp.id 3WC _chem_comp.name "4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-01 _chem_comp.pdbx_modified_date 2014-09-05 _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 227.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3WC _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 3ZPR _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 3WC C4 C4 C 0 1 Y N N 6.802 -9.758 20.314 -0.107 -1.507 0.281 C4 3WC 1 3WC C5 C5 C 0 1 Y N N 5.688 -9.129 19.750 -1.460 -1.605 0.158 C5 3WC 2 3WC C6 C6 C 0 1 N N N 4.539 -8.901 20.554 -2.142 -2.949 0.170 C6 3WC 3 3WC C8 C8 C 0 1 N N N 10.154 -11.055 19.077 2.333 1.237 0.357 C8 3WC 4 3WC C10 C10 C 0 1 N N N 11.474 -10.884 19.721 3.846 1.291 0.578 C10 3WC 5 3WC N12 N12 N 0 1 N N N 11.478 -11.353 21.114 4.519 0.498 -0.460 N12 3WC 6 3WC C13 C13 C 0 1 N N N 10.494 -10.601 21.957 4.071 -0.901 -0.424 C13 3WC 7 3WC C15 C15 C 0 1 N N N 9.173 -11.013 21.434 2.558 -0.955 -0.645 C15 3WC 8 3WC C11 C11 C 0 1 Y N N 7.938 -10.000 19.541 0.506 -0.246 0.268 C11 3WC 9 3WC C20 C20 C 0 1 Y N N 4.639 -8.119 17.814 -3.603 -0.445 -0.111 C20 3WC 10 3WC C22 C22 C 0 1 Y N N 6.872 -9.022 17.663 -1.528 0.826 0.014 C22 3WC 11 3WC N10 N10 N 0 1 N N N 9.056 -10.624 20.023 1.885 -0.162 0.394 N10 3WC 12 3WC C24 C24 C 0 1 Y N N 6.975 -8.672 16.310 -2.272 2.011 -0.123 C24 3WC 13 3WC C26 C26 C 0 1 Y N N 5.901 -8.042 15.695 -3.626 1.947 -0.248 C26 3WC 14 3WC N11 N11 N 0 1 Y N N 7.910 -9.634 18.240 -0.196 0.860 0.139 N11 3WC 15 3WC C2 C2 C 0 1 Y N N 5.730 -8.746 18.410 -2.206 -0.417 0.020 C2 3WC 16 3WC C28 C28 C 0 1 Y N N 4.739 -7.774 16.462 -4.291 0.723 -0.243 C28 3WC 17 3WC H4 H4 H 0 1 N N N 6.783 -10.058 21.351 0.492 -2.399 0.393 H4 3WC 18 3WC H61C H61C H 0 0 N N N 4.620 -7.918 21.040 -2.404 -3.214 1.194 H61C 3WC 19 3WC H62C H62C H 0 0 N N N 3.639 -8.924 19.922 -3.047 -2.902 -0.435 H62C 3WC 20 3WC H63C H63C H 0 0 N N N 4.468 -9.685 21.322 -1.469 -3.701 -0.240 H63C 3WC 21 3WC H81C H81C H 0 0 N N N 10.111 -10.441 18.166 1.830 1.800 1.143 H81C 3WC 22 3WC H82C H82C H 0 0 N N N 10.012 -12.113 18.813 2.091 1.671 -0.613 H82C 3WC 23 3WC H101 H101 H 0 0 N N N 12.222 -11.456 19.153 4.185 2.325 0.523 H101 3WC 24 3WC H102 H102 H 0 0 N N N 11.740 -9.817 19.706 4.085 0.882 1.560 H102 3WC 25 3WC H12 H12 H 0 1 N N N 11.241 -12.324 21.129 4.373 0.901 -1.374 H12 3WC 26 3WC H131 H131 H 0 0 N N N 10.597 -10.878 23.017 4.574 -1.464 -1.210 H131 3WC 27 3WC H132 H132 H 0 0 N N N 10.636 -9.516 21.846 4.313 -1.335 0.547 H132 3WC 28 3WC H151 H151 H 0 0 N N N 9.069 -12.105 21.522 2.319 -0.546 -1.626 H151 3WC 29 3WC H152 H152 H 0 0 N N N 8.380 -10.521 22.016 2.219 -1.990 -0.589 H152 3WC 30 3WC H20 H20 H 0 1 N N N 3.743 -7.906 18.378 -4.130 -1.388 -0.108 H20 3WC 31 3WC H28 H28 H 0 1 N N N 3.901 -7.286 15.986 -5.366 0.700 -0.345 H28 3WC 32 3WC H24 H24 H 0 1 N N N 7.875 -8.889 15.754 -1.772 2.968 -0.129 H24 3WC 33 3WC H26 H26 H 0 1 N N N 5.950 -7.762 14.653 -4.194 2.860 -0.352 H26 3WC 34 # 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 3WC C4 C5 SING Y N 1 3WC C4 C11 DOUB Y N 2 3WC C5 C6 SING N N 3 3WC C5 C2 DOUB Y N 4 3WC C8 C10 SING N N 5 3WC C8 N10 SING N N 6 3WC C10 N12 SING N N 7 3WC N12 C13 SING N N 8 3WC C13 C15 SING N N 9 3WC C15 N10 SING N N 10 3WC C11 N10 SING N N 11 3WC C11 N11 SING Y N 12 3WC C20 C28 DOUB Y N 13 3WC C20 C2 SING Y N 14 3WC C22 C24 SING Y N 15 3WC C22 N11 DOUB Y N 16 3WC C22 C2 SING Y N 17 3WC C24 C26 DOUB Y N 18 3WC C26 C28 SING Y N 19 3WC C4 H4 SING N N 20 3WC C6 H61C SING N N 21 3WC C6 H62C SING N N 22 3WC C6 H63C SING N N 23 3WC C8 H81C SING N N 24 3WC C8 H82C SING N N 25 3WC C10 H101 SING N N 26 3WC C10 H102 SING N N 27 3WC N12 H12 SING N N 28 3WC C13 H131 SING N N 29 3WC C13 H132 SING N N 30 3WC C15 H151 SING N N 31 3WC C15 H152 SING N N 32 3WC C20 H20 SING N N 33 3WC C28 H28 SING N N 34 3WC C24 H24 SING N N 35 3WC C26 H26 SING N N 36 # 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 3WC SMILES ACDLabs 12.01 "n1c3c(c(cc1N2CCNCC2)C)cccc3" 3WC InChI InChI 1.03 "InChI=1S/C14H17N3/c1-11-10-14(17-8-6-15-7-9-17)16-13-5-3-2-4-12(11)13/h2-5,10,15H,6-9H2,1H3" 3WC InChIKey InChI 1.03 LCRABWZMGNEZJV-UHFFFAOYSA-N 3WC SMILES_CANONICAL CACTVS 3.385 "Cc1cc(nc2ccccc12)N3CCNCC3" 3WC SMILES CACTVS 3.385 "Cc1cc(nc2ccccc12)N3CCNCC3" 3WC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc2c1cccc2)N3CCNCC3" 3WC SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc2c1cccc2)N3CCNCC3" # 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 3WC "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-2-(piperazin-1-yl)quinoline" 3WC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-methyl-2-piperazin-1-yl-quinoline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3WC "Create component" 2013-03-01 EBI 3WC "Initial release" 2013-04-03 RCSB 3WC "Modify descriptor" 2014-09-05 RCSB #