data_D87 # _chem_comp.id D87 _chem_comp.name "2-butylfuro[2,3-c]quinolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-12 _chem_comp.pdbx_modified_date 2014-02-14 _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 240.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D87 _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 3WN4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 D87 CAQ CAQ C 0 1 N N N 10.003 18.023 30.757 6.185 -0.825 -1.299 CAQ D87 1 D87 CAP CAP C 0 1 N N N 11.111 18.667 31.538 5.415 -0.601 0.004 CAP D87 2 D87 CAO CAO C 0 1 N N N 11.558 18.019 32.834 3.932 -0.395 -0.310 CAO D87 3 D87 CAN CAN C 0 1 N N N 11.841 19.177 33.747 3.162 -0.171 0.993 CAN D87 4 D87 CAL CAL C 0 1 Y N N 10.495 19.763 34.114 1.701 0.032 0.684 CAL D87 5 D87 CAM CAM C 0 1 Y N N 9.969 21.053 33.912 0.781 -0.948 0.617 CAM D87 6 D87 OAK OAK O 0 1 Y N N 9.498 19.010 34.674 1.122 1.219 0.441 OAK D87 7 D87 CAH CAH C 0 1 Y N N 8.434 19.789 34.898 -0.195 1.070 0.199 CAH D87 8 D87 CAJ CAJ C 0 1 Y N N 8.655 21.052 34.490 -0.482 -0.295 0.296 CAJ D87 9 D87 CAB CAB C 0 1 Y N N 7.623 21.976 34.596 -1.859 -0.728 0.076 CAB D87 10 D87 CAD CAD C 0 1 Y N N 7.777 23.293 34.202 -2.236 -2.070 0.157 CAD D87 11 D87 CAF CAF C 0 1 Y N N 6.688 24.156 34.335 -3.538 -2.421 -0.057 CAF D87 12 D87 CAE CAE C 0 1 Y N N 5.472 23.751 34.884 -4.494 -1.456 -0.356 CAE D87 13 D87 CAC CAC C 0 1 Y N N 5.308 22.473 35.310 -4.157 -0.138 -0.442 CAC D87 14 D87 CAA CAA C 0 1 Y N N 6.433 21.611 35.199 -2.828 0.259 -0.227 CAA D87 15 D87 NAI NAI N 0 1 Y N N 6.236 20.316 35.602 -2.470 1.548 -0.304 NAI D87 16 D87 CAG CAG C 0 1 Y N N 7.226 19.437 35.495 -1.238 1.961 -0.103 CAG D87 17 D87 NAR NAR N 0 1 N N N 7.035 18.198 35.857 -0.960 3.316 -0.197 NAR D87 18 D87 H1 H1 H 0 1 N N N 9.801 18.613 29.851 7.242 -0.972 -1.076 H1 D87 19 D87 H2 H2 H 0 1 N N N 10.300 17.003 30.472 5.795 -1.708 -1.806 H2 D87 20 D87 H3 H3 H 0 1 N N N 9.095 17.980 31.376 6.068 0.046 -1.945 H3 D87 21 D87 H4 H4 H 0 1 N N N 11.990 18.711 30.878 5.532 -1.472 0.649 H4 D87 22 D87 H5 H5 H 0 1 N N N 10.784 19.689 31.782 5.806 0.281 0.510 H5 D87 23 D87 H6 H6 H 0 1 N N N 10.761 17.382 33.247 3.815 0.476 -0.955 H6 D87 24 D87 H7 H7 H 0 1 N N N 12.464 17.416 32.676 3.541 -1.278 -0.816 H7 D87 25 D87 H8 H8 H 0 1 N N N 12.366 18.831 34.650 3.279 -1.042 1.638 H8 D87 26 D87 H9 H9 H 0 1 N N N 12.456 19.929 33.230 3.552 0.711 1.499 H9 D87 27 D87 H10 H10 H 0 1 N N N 10.458 21.880 33.419 0.945 -2.004 0.770 H10 D87 28 D87 H11 H11 H 0 1 N N N 8.716 23.645 33.802 -1.501 -2.827 0.387 H11 D87 29 D87 H12 H12 H 0 1 N N N 6.791 25.177 34.000 -3.829 -3.459 0.006 H12 D87 30 D87 H13 H13 H 0 1 N N N 4.659 24.456 34.970 -5.518 -1.755 -0.522 H13 D87 31 D87 H14 H14 H 0 1 N N N 4.368 22.127 35.714 -4.911 0.600 -0.674 H14 D87 32 D87 H15 H15 H 0 1 N N N 6.097 18.087 36.187 -0.055 3.636 -0.054 H15 D87 33 D87 H16 H16 H 0 1 N N N 7.186 17.595 35.074 -1.669 3.944 -0.405 H16 D87 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 D87 CAQ CAP SING N N 1 D87 CAP CAO SING N N 2 D87 CAO CAN SING N N 3 D87 CAN CAL SING N N 4 D87 CAM CAL DOUB Y N 5 D87 CAM CAJ SING Y N 6 D87 CAL OAK SING Y N 7 D87 CAD CAF DOUB Y N 8 D87 CAD CAB SING Y N 9 D87 CAF CAE SING Y N 10 D87 CAJ CAB DOUB Y N 11 D87 CAJ CAH SING Y N 12 D87 CAB CAA SING Y N 13 D87 OAK CAH SING Y N 14 D87 CAE CAC DOUB Y N 15 D87 CAH CAG DOUB Y N 16 D87 CAA CAC SING Y N 17 D87 CAA NAI DOUB Y N 18 D87 CAG NAI SING Y N 19 D87 CAG NAR SING N N 20 D87 CAQ H1 SING N N 21 D87 CAQ H2 SING N N 22 D87 CAQ H3 SING N N 23 D87 CAP H4 SING N N 24 D87 CAP H5 SING N N 25 D87 CAO H6 SING N N 26 D87 CAO H7 SING N N 27 D87 CAN H8 SING N N 28 D87 CAN H9 SING N N 29 D87 CAM H10 SING N N 30 D87 CAD H11 SING N N 31 D87 CAF H12 SING N N 32 D87 CAE H13 SING N N 33 D87 CAC H14 SING N N 34 D87 NAR H15 SING N N 35 D87 NAR H16 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 D87 SMILES ACDLabs 12.01 "n3c1ccccc1c2c(oc(c2)CCCC)c3N" D87 InChI InChI 1.03 "InChI=1S/C15H16N2O/c1-2-3-6-10-9-12-11-7-4-5-8-13(11)17-15(16)14(12)18-10/h4-5,7-9H,2-3,6H2,1H3,(H2,16,17)" D87 InChIKey InChI 1.03 TVEPYAGOSGVFCI-UHFFFAOYSA-N D87 SMILES_CANONICAL CACTVS 3.385 "CCCCc1oc2c(N)nc3ccccc3c2c1" D87 SMILES CACTVS 3.385 "CCCCc1oc2c(N)nc3ccccc3c2c1" D87 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCc1cc2c3ccccc3nc(c2o1)N" D87 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCc1cc2c3ccccc3nc(c2o1)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 D87 "SYSTEMATIC NAME" ACDLabs 12.01 "2-butylfuro[2,3-c]quinolin-4-amine" D87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-butylfuro[2,3-c]quinolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D87 "Create component" 2013-12-12 PDBJ D87 "Initial release" 2014-02-19 RCSB #