data_6XZ # _chem_comp.id 6XZ _chem_comp.name "4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-22 _chem_comp.pdbx_modified_date 2017-07-21 _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 382.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XZ _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 5GN5 _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 6XZ CAA C1 C 0 1 N N N 35.219 9.295 -1.217 -7.773 2.139 1.237 CAA 6XZ 1 6XZ OAQ O1 O 0 1 N N N 36.651 9.400 -1.477 -7.444 0.751 1.142 OAQ 6XZ 2 6XZ CAS C2 C 0 1 Y N N 37.485 9.098 -0.429 -6.220 0.440 0.638 CAS 6XZ 3 6XZ CAF C3 C 0 1 Y N N 38.420 8.057 -0.502 -5.353 1.450 0.249 CAF 6XZ 4 6XZ CAH C4 C 0 1 Y N N 39.257 7.777 0.591 -4.110 1.134 -0.263 CAH 6XZ 5 6XZ CAE C5 C 0 1 Y N N 37.405 9.852 0.742 -5.837 -0.888 0.519 CAE 6XZ 6 6XZ CAG C6 C 0 1 Y N N 38.234 9.571 1.829 -4.594 -1.206 0.008 CAG 6XZ 7 6XZ CAU C7 C 0 1 Y N N 39.188 8.537 1.787 -3.728 -0.195 -0.387 CAU 6XZ 8 6XZ NBB N1 N 0 1 N N N 39.966 8.285 2.897 -2.468 -0.516 -0.906 NBB 6XZ 9 6XZ CAO C8 C 0 1 N N N 40.242 6.848 3.278 -2.271 -1.971 -0.949 CAO 6XZ 10 6XZ CAM C9 C 0 1 N N N 41.435 6.752 4.246 -0.919 -2.282 -1.595 CAM 6XZ 11 6XZ CAN C10 C 0 1 N N N 40.525 9.365 3.803 -1.400 0.135 -0.135 CAN 6XZ 12 6XZ CAL C11 C 0 1 N N N 40.689 8.853 5.318 -0.047 -0.176 -0.780 CAL 6XZ 13 6XZ NBA N2 N 0 1 N N N 40.909 7.395 5.437 0.150 -1.631 -0.823 NBA 6XZ 14 6XZ CAP C12 C 0 1 N N N 41.888 7.131 6.546 1.472 -1.968 -1.368 CAP 6XZ 15 6XZ CAV C13 C 0 1 N N N 41.524 6.045 7.486 2.542 -1.493 -0.419 CAV 6XZ 16 6XZ CAK C14 C 0 1 N N N 40.366 5.231 7.367 3.079 -2.333 0.503 CAK 6XZ 17 6XZ CAX C15 C 0 1 N N N 40.024 4.194 8.241 4.079 -1.864 1.380 CAX 6XZ 18 6XZ OAB O2 O 0 1 N N N 38.971 3.592 8.023 4.552 -2.628 2.203 OAB 6XZ 19 6XZ OAR O3 O 0 1 N N N 40.852 3.878 9.278 4.523 -0.599 1.332 OAR 6XZ 20 6XZ CAZ C16 C 0 1 Y N N 42.039 4.580 9.405 4.031 0.287 0.438 CAZ 6XZ 21 6XZ CAY C17 C 0 1 Y N N 42.385 5.658 8.548 3.035 -0.115 -0.471 CAY 6XZ 22 6XZ CAJ C18 C 0 1 Y N N 43.634 6.276 8.785 2.527 0.798 -1.402 CAJ 6XZ 23 6XZ CAI C19 C 0 1 Y N N 44.499 5.882 9.813 3.003 2.078 -1.430 CAI 6XZ 24 6XZ CAT C20 C 0 1 Y N N 44.137 4.834 10.637 3.992 2.483 -0.538 CAT 6XZ 25 6XZ OAC O4 O 0 1 N N N 44.963 4.430 11.639 4.455 3.759 -0.579 OAC 6XZ 26 6XZ CAW C21 C 0 1 Y N N 42.901 4.186 10.423 4.501 1.595 0.401 CAW 6XZ 27 6XZ OAD O5 O 0 1 N N N 42.484 3.150 11.200 5.468 1.998 1.270 OAD 6XZ 28 6XZ H1 H1 H 0 1 N N N 34.660 9.560 -2.127 -8.774 2.247 1.653 H1 6XZ 29 6XZ H2 H2 H 0 1 N N N 34.974 8.263 -0.924 -7.054 2.639 1.884 H2 6XZ 30 6XZ H3 H3 H 0 1 N N N 34.943 9.982 -0.404 -7.742 2.588 0.244 H3 6XZ 31 6XZ H4 H4 H 0 1 N N N 38.498 7.467 -1.403 -5.651 2.484 0.346 H4 6XZ 32 6XZ H5 H5 H 0 1 N N N 39.967 6.967 0.519 -3.435 1.921 -0.567 H5 6XZ 33 6XZ H6 H6 H 0 1 N N N 36.694 10.662 0.808 -6.511 -1.674 0.827 H6 6XZ 34 6XZ H7 H7 H 0 1 N N N 38.141 10.163 2.727 -4.296 -2.240 -0.084 H7 6XZ 35 6XZ H8 H8 H 0 1 N N N 39.350 6.427 3.764 -2.291 -2.371 0.064 H8 6XZ 36 6XZ H9 H9 H 0 1 N N N 40.470 6.272 2.369 -3.068 -2.428 -1.536 H9 6XZ 37 6XZ H10 H10 H 0 1 N N N 41.706 5.704 4.444 -0.758 -3.360 -1.602 H10 6XZ 38 6XZ H11 H11 H 0 1 N N N 42.311 7.290 3.855 -0.909 -1.906 -2.618 H11 6XZ 39 6XZ H12 H12 H 0 1 N N N 41.510 9.673 3.423 -1.561 1.213 -0.128 H12 6XZ 40 6XZ H13 H13 H 0 1 N N N 39.842 10.227 3.791 -1.409 -0.241 0.888 H13 6XZ 41 6XZ H14 H14 H 0 1 N N N 41.549 9.371 5.768 -0.027 0.224 -1.794 H14 6XZ 42 6XZ H15 H15 H 0 1 N N N 39.775 9.112 5.872 0.749 0.282 -0.193 H15 6XZ 43 6XZ H17 H17 H 0 1 N N N 42.854 6.871 6.088 1.550 -3.048 -1.492 H17 6XZ 44 6XZ H18 H18 H 0 1 N N N 41.996 8.058 7.128 1.601 -1.481 -2.335 H18 6XZ 45 6XZ H19 H19 H 0 1 N N N 39.700 5.428 6.540 2.740 -3.356 0.566 H19 6XZ 46 6XZ H20 H20 H 0 1 N N N 43.935 7.090 8.143 1.759 0.491 -2.097 H20 6XZ 47 6XZ H21 H21 H 0 1 N N N 45.439 6.392 9.960 2.609 2.780 -2.149 H21 6XZ 48 6XZ H22 H22 H 0 1 N N N 44.565 3.704 12.105 3.967 4.372 -0.012 H22 6XZ 49 6XZ H23 H23 H 0 1 N N N 43.142 2.963 11.859 6.369 1.875 0.940 H23 6XZ 50 # 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 6XZ OAQ CAA SING N N 1 6XZ OAQ CAS SING N N 2 6XZ CAF CAS DOUB Y N 3 6XZ CAF CAH SING Y N 4 6XZ CAS CAE SING Y N 5 6XZ CAH CAU DOUB Y N 6 6XZ CAE CAG DOUB Y N 7 6XZ CAU CAG SING Y N 8 6XZ CAU NBB SING N N 9 6XZ NBB CAO SING N N 10 6XZ NBB CAN SING N N 11 6XZ CAO CAM SING N N 12 6XZ CAN CAL SING N N 13 6XZ CAM NBA SING N N 14 6XZ CAL NBA SING N N 15 6XZ NBA CAP SING N N 16 6XZ CAP CAV SING N N 17 6XZ CAK CAV DOUB N N 18 6XZ CAK CAX SING N N 19 6XZ CAV CAY SING N N 20 6XZ OAB CAX DOUB N N 21 6XZ CAX OAR SING N N 22 6XZ CAY CAJ DOUB Y N 23 6XZ CAY CAZ SING Y N 24 6XZ CAJ CAI SING Y N 25 6XZ OAR CAZ SING N N 26 6XZ CAZ CAW DOUB Y N 27 6XZ CAI CAT DOUB Y N 28 6XZ CAW CAT SING Y N 29 6XZ CAW OAD SING N N 30 6XZ CAT OAC SING N N 31 6XZ CAA H1 SING N N 32 6XZ CAA H2 SING N N 33 6XZ CAA H3 SING N N 34 6XZ CAF H4 SING N N 35 6XZ CAH H5 SING N N 36 6XZ CAE H6 SING N N 37 6XZ CAG H7 SING N N 38 6XZ CAO H8 SING N N 39 6XZ CAO H9 SING N N 40 6XZ CAM H10 SING N N 41 6XZ CAM H11 SING N N 42 6XZ CAN H12 SING N N 43 6XZ CAN H13 SING N N 44 6XZ CAL H14 SING N N 45 6XZ CAL H15 SING N N 46 6XZ CAP H17 SING N N 47 6XZ CAP H18 SING N N 48 6XZ CAK H19 SING N N 49 6XZ CAJ H20 SING N N 50 6XZ CAI H21 SING N N 51 6XZ OAC H22 SING N N 52 6XZ OAD H23 SING N N 53 # 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 6XZ InChI InChI 1.03 "InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3" 6XZ InChIKey InChI 1.03 NSCKGTDRMZINFP-UHFFFAOYSA-N 6XZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34" 6XZ SMILES CACTVS 3.385 "COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34" 6XZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O" 6XZ SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O" # 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 6XZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6XZ "Create component" 2016-07-22 PDBJ 6XZ "Initial release" 2017-07-26 RCSB #