data_FD6 # _chem_comp.id FD6 _chem_comp.name "N-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-piperazin-1-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 Cl N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FD16 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 374.931 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FD6 _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 5FYX _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 FD6 SAQ SAQ S 0 1 N N N 11.535 -23.912 -19.087 -4.404 0.635 0.054 SAQ FD6 1 FD6 CAR CAR C 0 1 Y N N 14.894 -23.638 -16.106 -1.788 -3.065 0.138 CAR FD6 2 FD6 NAY NAY N 0 1 N N N 13.234 -21.412 -18.551 -1.419 0.523 -0.524 NAY FD6 3 FD6 CAE CAE C 0 1 Y N N 14.203 -24.814 -16.261 -3.139 -3.160 0.418 CAE FD6 4 FD6 NAX NAX N 0 1 N N N 15.529 -18.825 -15.964 3.426 0.312 -0.317 NAX FD6 5 FD6 CAH CAH C 0 1 Y N N 13.178 -24.874 -17.180 -3.931 -2.027 0.389 CAH FD6 6 FD6 NAP NAP N 0 1 N N N 15.780 -19.617 -17.160 2.255 0.384 -1.176 NAP FD6 7 FD6 NAW NAW N 0 1 N N N 13.782 -17.613 -14.066 6.217 0.220 0.241 NAW FD6 8 FD6 CAT CAT C 0 1 Y N N 12.863 -23.761 -17.958 -3.374 -0.793 0.080 CAT FD6 9 FD6 CAV CAV C 0 1 Y N N 13.553 -22.555 -17.781 -2.016 -0.694 -0.205 CAV FD6 10 FD6 CAI CAI C 0 1 Y N N 14.584 -22.513 -16.841 -1.227 -1.840 -0.172 CAI FD6 11 FD6 CAS CAS C 0 1 Y N N 11.789 -22.554 -20.162 -3.257 1.967 0.151 CAS FD6 12 FD6 CAF CAF C 0 1 Y N N 11.128 -22.566 -21.387 -3.708 3.226 0.524 CAF FD6 13 FD6 CAC CAC C 0 1 Y N N 11.282 -21.513 -22.264 -2.823 4.285 0.608 CAC FD6 14 FD6 CAD CAD C 0 1 Y N N 12.065 -20.441 -21.924 -1.485 4.090 0.321 CAD FD6 15 FD6 CLAB CLAB CL 0 0 N N N 16.187 -23.560 -14.943 -0.794 -4.488 0.175 CLAB FD6 16 FD6 CAG CAG C 0 1 Y N N 12.704 -20.400 -20.697 -1.029 2.840 -0.052 CAG FD6 17 FD6 CAU CAU C 0 1 Y N N 12.575 -21.456 -19.795 -1.912 1.768 -0.141 CAU FD6 18 FD6 CAO CAO C 0 1 N N N 13.428 -20.076 -17.936 -0.187 0.491 -1.317 CAO FD6 19 FD6 CAJ CAJ C 0 1 N N N 14.802 -19.439 -18.218 1.021 0.416 -0.381 CAJ FD6 20 FD6 CAN CAN C 0 1 N N N 14.807 -17.595 -16.287 4.206 -0.903 -0.589 CAN FD6 21 FD6 CAL CAL C 0 1 N N N 14.534 -16.809 -15.022 5.382 -0.981 0.387 CAL FD6 22 FD6 CAK CAK C 0 1 N N N 14.542 -18.811 -13.746 5.437 1.436 0.513 CAK FD6 23 FD6 CAM CAM C 0 1 N N N 14.797 -19.622 -14.975 4.261 1.513 -0.463 CAM FD6 24 FD6 CAA CAA C 0 1 N N N 13.510 -16.848 -12.855 7.400 0.148 1.109 CAA FD6 25 FD6 HAM1 HAM1 H 0 0 N N N 15.393 -20.508 -14.709 4.638 1.572 -1.484 HAM1 FD6 26 FD6 HAM2 HAM2 H 0 0 N N N 13.836 -19.942 -15.405 3.665 2.399 -0.244 HAM2 FD6 27 FD6 HAK1 HAK1 H 0 0 N N N 13.973 -19.417 -13.026 5.060 1.405 1.535 HAK1 FD6 28 FD6 HAK2 HAK2 H 0 0 N N N 15.504 -18.519 -13.300 6.074 2.312 0.387 HAK2 FD6 29 FD6 HAA1 HAA1 H 0 0 N N N 12.935 -15.946 -13.112 7.994 -0.726 0.840 HAA1 FD6 30 FD6 HAA2 HAA2 H 0 0 N N N 12.929 -17.465 -12.154 8.000 1.049 0.981 HAA2 FD6 31 FD6 HAA3 HAA3 H 0 0 N N N 14.461 -16.556 -12.385 7.083 0.066 2.148 HAA3 FD6 32 FD6 HAL1 HAL1 H 0 0 N N N 13.952 -15.910 -15.274 5.978 -1.867 0.168 HAL1 FD6 33 FD6 HAL2 HAL2 H 0 0 N N N 15.491 -16.511 -14.569 5.005 -1.039 1.408 HAL2 FD6 34 FD6 HAN1 HAN1 H 0 0 N N N 13.853 -17.849 -16.771 3.570 -1.779 -0.462 HAN1 FD6 35 FD6 HAN2 HAN2 H 0 0 N N N 15.415 -16.985 -16.971 4.582 -0.872 -1.612 HAN2 FD6 36 FD6 HAP HAP H 0 1 N N N 16.678 -19.363 -17.519 2.308 1.180 -1.794 HAP FD6 37 FD6 HAJ1 HAJ1 H 0 0 N N N 14.655 -18.360 -18.371 0.955 -0.488 0.225 HAJ1 FD6 38 FD6 HAJ2 HAJ2 H 0 0 N N N 15.206 -19.888 -19.137 1.030 1.290 0.270 HAJ2 FD6 39 FD6 HAO1 HAO1 H 0 0 N N N 13.313 -20.179 -16.847 -0.197 -0.383 -1.968 HAO1 FD6 40 FD6 HAO2 HAO2 H 0 0 N N N 12.650 -19.402 -18.325 -0.121 1.395 -1.923 HAO2 FD6 41 FD6 HAI HAI H 0 1 N N N 15.139 -21.599 -16.689 -0.172 -1.771 -0.390 HAI FD6 42 FD6 HAE HAE H 0 1 N N N 14.459 -25.681 -15.670 -3.575 -4.118 0.658 HAE FD6 43 FD6 HAH HAH H 0 1 N N N 12.616 -25.788 -17.298 -4.985 -2.102 0.609 HAH FD6 44 FD6 HAF HAF H 0 1 N N N 10.495 -23.400 -21.651 -4.753 3.379 0.749 HAF FD6 45 FD6 HAG HAG H 0 1 N N N 13.307 -19.543 -20.436 0.017 2.694 -0.275 HAG FD6 46 FD6 HAD HAD H 0 1 N N N 12.184 -19.622 -22.618 -0.794 4.917 0.388 HAD FD6 47 FD6 HAC HAC H 0 1 N N N 10.784 -21.533 -23.222 -3.176 5.264 0.898 HAC FD6 48 # # 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 FD6 CAM CAK SING N N 1 FD6 CAM NAX SING N N 2 FD6 CAK NAW SING N N 3 FD6 NAW CAA SING N N 4 FD6 NAW CAL SING N N 5 FD6 CAL CAN SING N N 6 FD6 CAN NAX SING N N 7 FD6 NAX NAP SING N N 8 FD6 NAP CAJ SING N N 9 FD6 CAJ CAO SING N N 10 FD6 CAO NAY SING N N 11 FD6 NAY CAV SING N N 12 FD6 NAY CAU SING N N 13 FD6 CAV CAI SING Y N 14 FD6 CAV CAT DOUB Y N 15 FD6 CAI CAR DOUB Y N 16 FD6 CAR CLAB SING N N 17 FD6 CAR CAE SING Y N 18 FD6 CAE CAH DOUB Y N 19 FD6 CAH CAT SING Y N 20 FD6 CAT SAQ SING N N 21 FD6 SAQ CAS SING N N 22 FD6 CAS CAU DOUB Y N 23 FD6 CAS CAF SING Y N 24 FD6 CAU CAG SING Y N 25 FD6 CAG CAD DOUB Y N 26 FD6 CAD CAC SING Y N 27 FD6 CAC CAF DOUB Y N 28 FD6 CAM HAM1 SING N N 29 FD6 CAM HAM2 SING N N 30 FD6 CAK HAK1 SING N N 31 FD6 CAK HAK2 SING N N 32 FD6 CAA HAA1 SING N N 33 FD6 CAA HAA2 SING N N 34 FD6 CAA HAA3 SING N N 35 FD6 CAL HAL1 SING N N 36 FD6 CAL HAL2 SING N N 37 FD6 CAN HAN1 SING N N 38 FD6 CAN HAN2 SING N N 39 FD6 NAP HAP SING N N 40 FD6 CAJ HAJ1 SING N N 41 FD6 CAJ HAJ2 SING N N 42 FD6 CAO HAO1 SING N N 43 FD6 CAO HAO2 SING N N 44 FD6 CAI HAI SING N N 45 FD6 CAE HAE SING N N 46 FD6 CAH HAH SING N N 47 FD6 CAF HAF SING N N 48 FD6 CAG HAG SING N N 49 FD6 CAD HAD SING N N 50 FD6 CAC HAC SING N N 51 # # 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 FD6 InChI InChI 1.03 "InChI=1S/C19H23ClN4S/c1-22-10-12-23(13-11-22)21-8-9-24-16-4-2-3-5-18(16)25-19-7-6-15(20)14-17(19)24/h2-7,14,21H,8-13H2,1H3" FD6 InChIKey InChI 1.03 FCJWPLVHJGKUHJ-UHFFFAOYSA-N FD6 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)NCCN2c3ccccc3Sc4ccc(Cl)cc24" FD6 SMILES CACTVS 3.385 "CN1CCN(CC1)NCCN2c3ccccc3Sc4ccc(Cl)cc24" FD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)NCCN2c3ccccc3Sc4c2cc(cc4)Cl" FD6 SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)NCCN2c3ccccc3Sc4c2cc(cc4)Cl" # _pdbx_chem_comp_identifier.comp_id FD6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "N-[2-(2-chloranylphenothiazin-10-yl)ethyl]-4-methyl-piperazin-1-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 FD6 "Create component" 2016-03-10 EBI FD6 "Initial release" 2017-01-25 RCSB FD6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FD6 _pdbx_chem_comp_synonyms.name FD16 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##