data_6Z7 # _chem_comp.id 6Z7 _chem_comp.name "7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-05-13 _chem_comp.pdbx_modified_date 2014-10-03 _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 390.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Z7 _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 4D2P _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 6Z7 C1 C1 C 0 1 N N N -8.156 -34.052 -12.703 8.704 1.782 1.138 C1 6Z7 1 6Z7 O2 O2 O 0 1 N N N -8.529 -35.045 -13.657 7.946 0.574 1.219 O2 6Z7 2 6Z7 C3 C3 C 0 1 Y N N -9.120 -34.628 -14.820 6.764 0.541 0.549 C3 6Z7 3 6Z7 C4 C4 C 0 1 Y N N -9.334 -33.335 -15.262 6.344 1.651 -0.170 C4 6Z7 4 6Z7 C5 C5 C 0 1 Y N N -9.982 -33.114 -16.466 5.138 1.619 -0.855 C5 6Z7 5 6Z7 O6 O6 O 0 1 N N N -10.177 -31.846 -16.930 4.728 2.706 -1.559 O6 6Z7 6 6Z7 C7 C7 C 0 1 Y N N -10.430 -34.187 -17.220 4.351 0.478 -0.820 C7 6Z7 7 6Z7 C8 C8 C 0 1 Y N N -10.222 -35.494 -16.784 4.771 -0.633 -0.101 C8 6Z7 8 6Z7 N9 N9 N 0 1 N N N -10.692 -36.558 -17.589 3.979 -1.784 -0.066 N9 6Z7 9 6Z7 C10 C10 C 0 1 Y N N -10.348 -37.928 -17.714 2.593 -1.676 -0.117 C10 6Z7 10 6Z7 C11 C11 C 0 1 Y N N -9.266 -38.523 -17.071 1.835 -2.708 -0.663 C11 6Z7 11 6Z7 C12 C12 C 0 1 Y N N -9.004 -39.871 -17.240 0.464 -2.605 -0.715 C12 6Z7 12 6Z7 C13 C13 C 0 1 Y N N -9.819 -40.657 -18.051 -0.168 -1.460 -0.220 C13 6Z7 13 6Z7 C14 C14 C 0 1 Y N N -10.896 -40.060 -18.700 0.595 -0.425 0.327 C14 6Z7 14 6Z7 C15 C15 C 0 1 Y N N -11.156 -38.712 -18.534 1.966 -0.537 0.382 C15 6Z7 15 6Z7 C16 C16 C 0 1 N N N -9.505 -42.113 -18.226 -1.638 -1.346 -0.275 C16 6Z7 16 6Z7 O17 O17 O 0 1 N N N -8.422 -42.568 -17.857 -2.300 -2.247 -0.752 O17 6Z7 17 6Z7 N18 N18 N 0 1 N N N -10.467 -42.885 -18.799 -2.246 -0.242 0.203 N18 6Z7 18 6Z7 C19 C19 C 0 1 Y N N -10.341 -44.183 -19.361 -3.642 -0.177 0.250 C19 6Z7 19 6Z7 C20 C20 C 0 1 Y N N -9.127 -44.854 -19.470 -4.385 -1.325 0.493 C20 6Z7 20 6Z7 C21 C21 C 0 1 Y N N -9.071 -46.116 -20.029 -5.762 -1.253 0.536 C21 6Z7 21 6Z7 C22 C22 C 0 1 Y N N -10.222 -46.735 -20.504 -6.408 -0.042 0.340 C22 6Z7 22 6Z7 C23 C23 C 0 1 N N N -10.083 -48.105 -21.119 -7.914 -0.011 0.392 C23 6Z7 23 6Z7 C24 C24 C 0 1 N N N -11.412 -48.709 -21.555 -8.396 1.431 0.557 C24 6Z7 24 6Z7 N25 N25 N 1 1 N N N -12.340 -47.645 -22.027 -7.746 2.263 -0.467 N25 6Z7 25 6Z7 C26 C26 C 0 1 N N N -12.703 -46.716 -20.923 -6.334 2.437 -0.114 C26 6Z7 26 6Z7 C27 C27 C 0 1 Y N N -11.445 -46.069 -20.404 -5.673 1.101 0.100 C27 6Z7 27 6Z7 C28 C28 C 0 1 Y N N -11.494 -44.797 -19.834 -4.290 1.034 0.059 C28 6Z7 28 6Z7 C29 C29 C 0 1 Y N N -9.571 -35.698 -15.570 5.981 -0.602 0.580 C29 6Z7 29 6Z7 HN25 HN25 H 0 0 N N N -11.896 -47.126 -22.757 -7.817 1.809 -1.365 HN25 6Z7 30 6Z7 HN2A HN2A H 0 0 N N N -13.172 -48.072 -22.380 -8.198 3.164 -0.506 HN2A 6Z7 31 6Z7 H1 H1 H 0 1 N N N -7.697 -34.537 -11.829 8.952 1.987 0.097 H1 6Z7 32 6Z7 H1A H1A H 0 1 N N N -7.434 -33.359 -13.159 8.117 2.607 1.541 H1A 6Z7 33 6Z7 H1B H1B H 0 1 N N N -9.050 -33.494 -12.386 9.623 1.674 1.716 H1B 6Z7 34 6Z7 H4 H4 H 0 1 N N N -8.996 -32.498 -14.669 6.957 2.540 -0.197 H4 6Z7 35 6Z7 HO6 HO6 H 0 1 N N N -10.634 -31.880 -17.762 5.024 2.713 -2.480 HO6 6Z7 36 6Z7 H7 H7 H 0 1 N N N -10.944 -34.009 -18.153 3.412 0.453 -1.353 H7 6Z7 37 6Z7 HN9 HN9 H 0 1 N N N -11.430 -36.284 -18.206 4.395 -2.658 -0.006 HN9 6Z7 38 6Z7 H11 H11 H 0 1 N N N -8.627 -37.928 -16.436 2.324 -3.592 -1.046 H11 6Z7 39 6Z7 H12 H12 H 0 1 N N N -8.159 -40.318 -16.738 -0.123 -3.406 -1.139 H12 6Z7 40 6Z7 H14 H14 H 0 1 N N N -11.533 -40.654 -19.338 0.110 0.460 0.711 H14 6Z7 41 6Z7 H15 H15 H 0 1 N N N -11.994 -38.262 -19.045 2.556 0.261 0.809 H15 6Z7 42 6Z7 HN18 HN18 H 0 0 N N N -11.384 -42.486 -18.828 -1.715 0.508 0.515 HN18 6Z7 43 6Z7 H20 H20 H 0 1 N N N -8.222 -44.385 -19.115 -3.886 -2.271 0.647 H20 6Z7 44 6Z7 H21 H21 H 0 1 N N N -8.122 -46.628 -20.098 -6.340 -2.145 0.724 H21 6Z7 45 6Z7 H23 H23 H 0 1 N N N -9.429 -48.027 -22.000 -8.318 -0.424 -0.532 H23 6Z7 46 6Z7 H23A H23A H 0 0 N N N -9.622 -48.775 -20.378 -8.260 -0.607 1.237 H23A 6Z7 47 6Z7 H24 H24 H 0 1 N N N -11.234 -49.423 -22.373 -9.478 1.472 0.430 H24 6Z7 48 6Z7 H24A H24A H 0 0 N N N -11.868 -49.234 -20.703 -8.128 1.795 1.549 H24A 6Z7 49 6Z7 H26 H26 H 0 1 N N N -13.389 -45.943 -21.300 -5.825 2.965 -0.921 H26 6Z7 50 6Z7 H26A H26A H 0 0 N N N -13.192 -47.277 -20.113 -6.262 3.024 0.801 H26A 6Z7 51 6Z7 H28 H28 H 0 1 N N N -12.441 -44.283 -19.759 -3.714 1.929 -0.126 H28 6Z7 52 6Z7 H29 H29 H 0 1 N N N -9.417 -36.704 -15.210 6.310 -1.467 1.136 H29 6Z7 53 # 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 6Z7 C1 O2 SING N N 1 6Z7 C1 H1 SING N N 2 6Z7 C1 H1A SING N N 3 6Z7 C1 H1B SING N N 4 6Z7 O2 C3 SING N N 5 6Z7 C3 C4 DOUB Y N 6 6Z7 C3 C29 SING Y N 7 6Z7 C4 C5 SING Y N 8 6Z7 C4 H4 SING N N 9 6Z7 C5 O6 SING N N 10 6Z7 C5 C7 DOUB Y N 11 6Z7 O6 HO6 SING N N 12 6Z7 C7 C8 SING Y N 13 6Z7 C7 H7 SING N N 14 6Z7 C8 N9 SING N N 15 6Z7 C8 C29 DOUB Y N 16 6Z7 N9 C10 SING N N 17 6Z7 N9 HN9 SING N N 18 6Z7 C10 C11 DOUB Y N 19 6Z7 C10 C15 SING Y N 20 6Z7 C11 C12 SING Y N 21 6Z7 C11 H11 SING N N 22 6Z7 C12 C13 DOUB Y N 23 6Z7 C12 H12 SING N N 24 6Z7 C13 C14 SING Y N 25 6Z7 C13 C16 SING N N 26 6Z7 C14 C15 DOUB Y N 27 6Z7 C14 H14 SING N N 28 6Z7 C15 H15 SING N N 29 6Z7 C16 O17 DOUB N N 30 6Z7 C16 N18 SING N N 31 6Z7 N18 C19 SING N N 32 6Z7 N18 HN18 SING N N 33 6Z7 C19 C20 DOUB Y N 34 6Z7 C19 C28 SING Y N 35 6Z7 C20 C21 SING Y N 36 6Z7 C20 H20 SING N N 37 6Z7 C21 C22 DOUB Y N 38 6Z7 C21 H21 SING N N 39 6Z7 C22 C23 SING N N 40 6Z7 C22 C27 SING Y N 41 6Z7 C23 C24 SING N N 42 6Z7 C23 H23 SING N N 43 6Z7 C23 H23A SING N N 44 6Z7 C24 N25 SING N N 45 6Z7 C24 H24 SING N N 46 6Z7 C24 H24A SING N N 47 6Z7 N25 C26 SING N N 48 6Z7 N25 HN25 SING N N 49 6Z7 N25 HN2A SING N N 50 6Z7 C26 C27 SING N N 51 6Z7 C26 H26 SING N N 52 6Z7 C26 H26A SING N N 53 6Z7 C27 C28 DOUB Y N 54 6Z7 C28 H28 SING N N 55 6Z7 C29 H29 SING N N 56 # 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 6Z7 SMILES ACDLabs 12.01 "O=C(c2ccc(Nc1cc(O)cc(OC)c1)cc2)Nc3ccc4c(c3)C[NH2+]CC4" 6Z7 InChI InChI 1.03 "InChI=1S/C23H23N3O3/c1-29-22-12-20(11-21(27)13-22)25-18-5-3-16(4-6-18)23(28)26-19-7-2-15-8-9-24-14-17(15)10-19/h2-7,10-13,24-25,27H,8-9,14H2,1H3,(H,26,28)/p+1" 6Z7 InChIKey InChI 1.03 IVDJYLJJRBVWIX-UHFFFAOYSA-O 6Z7 SMILES_CANONICAL CACTVS 3.385 "COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1" 6Z7 SMILES CACTVS 3.385 "COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1" 6Z7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(c3)C[NH2+]CC4" 6Z7 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(c3)C[NH2+]CC4" # 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 6Z7 "SYSTEMATIC NAME" ACDLabs 12.01 "7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium" 6Z7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(3-methoxy-5-oxidanyl-phenyl)amino]-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Z7 "Create component" 2014-05-13 EBI 6Z7 "Initial release" 2014-10-08 RCSB #