data_E2C # _chem_comp.id E2C _chem_comp.name "5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-05-22 _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 358.905 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2C _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 6L11 _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 E2C CAA C1 C 0 1 N N N -15.889 -36.451 9.429 -7.109 1.570 -0.806 CAA E2C 1 E2C CAK C2 C 0 1 N N N -16.940 -37.457 8.904 -6.979 0.115 -0.351 CAK E2C 2 E2C NAX N1 N 0 1 N N N -18.362 -37.074 8.912 -5.680 -0.078 0.308 NAX E2C 3 E2C CAL C3 C 0 1 N N N -18.993 -36.735 10.192 -5.663 -1.326 1.083 CAL E2C 4 E2C CAB C4 C 0 1 N N N -20.546 -36.949 10.139 -6.650 -1.218 2.247 CAB E2C 5 E2C CAP C5 C 0 1 N N N -18.525 -35.816 8.061 -4.584 -0.050 -0.669 CAP E2C 6 E2C CAN C6 C 0 1 N N N -18.955 -36.206 6.615 -3.254 0.144 0.062 CAN E2C 7 E2C CAM C7 C 0 1 N N N -17.873 -35.850 5.607 -2.115 0.201 -0.958 CAM E2C 8 E2C CAO C8 C 0 1 N N N -18.048 -36.700 4.307 -0.785 0.395 -0.227 CAO E2C 9 E2C CAQ C9 C 0 1 N N N -18.993 -36.057 3.326 0.354 0.453 -1.247 CAQ E2C 10 E2C NAY N2 N 0 1 N N N -18.524 -36.402 1.887 1.628 0.638 -0.547 NAY E2C 11 E2C CAW C10 C 0 1 Y N N -19.260 -37.282 1.208 2.390 -0.462 -0.122 CAW E2C 12 E2C CAJ C11 C 0 1 Y N N -20.173 -38.116 1.840 2.113 -1.733 -0.595 CAJ E2C 13 E2C CAS C12 C 0 1 Y N N -20.881 -38.963 1.012 2.876 -2.808 -0.170 CAS E2C 14 E2C CLC CL1 CL 0 0 N N N -21.942 -40.103 1.712 2.534 -4.404 -0.761 CLAC E2C 15 E2C CAF C13 C 0 1 Y N N -20.772 -39.000 -0.347 3.911 -2.609 0.726 CAF E2C 16 E2C CAI C14 C 0 1 Y N N -19.949 -38.159 -0.947 4.189 -1.341 1.202 CAI E2C 17 E2C CAU C15 C 0 1 Y N N -19.188 -37.327 -0.171 3.431 -0.260 0.782 CAU E2C 18 E2C OAR O1 O 0 1 N N N -18.327 -36.492 -0.837 3.700 0.984 1.255 OAR E2C 19 E2C CAT C16 C 0 1 Y N N -17.506 -35.631 -0.168 3.175 2.069 0.629 CAT E2C 20 E2C CAV C17 C 0 1 Y N N -17.620 -35.611 1.232 2.131 1.923 -0.284 CAV E2C 21 E2C CAH C18 C 0 1 Y N N -16.766 -34.707 1.886 1.597 3.032 -0.916 CAH E2C 22 E2C CAE C19 C 0 1 Y N N -15.888 -33.891 1.157 2.103 4.291 -0.643 CAE E2C 23 E2C CAD C20 C 0 1 Y N N -15.792 -33.923 -0.230 3.140 4.438 0.260 CAD E2C 24 E2C CAG C21 C 0 1 Y N N -16.614 -34.832 -0.879 3.680 3.332 0.892 CAG E2C 25 E2C H1 H1 H 0 1 N N N -14.885 -36.895 9.352 -7.041 2.228 0.060 H1 E2C 26 E2C H2 H2 H 0 1 N N N -15.930 -35.531 8.828 -6.307 1.805 -1.505 H2 E2C 27 E2C H3 H3 H 0 1 N N N -16.104 -36.212 10.481 -8.072 1.713 -1.296 H3 E2C 28 E2C H4 H4 H 0 1 N N N -16.848 -38.367 9.515 -7.780 -0.120 0.349 H4 E2C 29 E2C H5 H5 H 0 1 N N N -16.674 -37.686 7.862 -7.048 -0.544 -1.217 H5 E2C 30 E2C H7 H7 H 0 1 N N N -18.570 -37.375 10.980 -5.951 -2.157 0.439 H7 E2C 31 E2C H8 H8 H 0 1 N N N -18.785 -35.680 10.425 -4.660 -1.499 1.472 H8 E2C 32 E2C H9 H9 H 0 1 N N N -20.986 -36.686 11.112 -6.638 -2.144 2.821 H9 E2C 33 E2C H10 H10 H 0 1 N N N -20.978 -36.308 9.356 -6.363 -0.387 2.891 H10 E2C 34 E2C H11 H11 H 0 1 N N N -20.763 -38.003 9.911 -7.654 -1.045 1.857 H11 E2C 35 E2C H12 H12 H 0 1 N N N -17.568 -35.275 8.023 -4.563 -0.991 -1.219 H12 E2C 36 E2C H13 H13 H 0 1 N N N -19.295 -35.170 8.509 -4.739 0.774 -1.366 H13 E2C 37 E2C H14 H14 H 0 1 N N N -19.878 -35.666 6.357 -3.282 1.075 0.627 H14 E2C 38 E2C H15 H15 H 0 1 N N N -19.140 -37.290 6.575 -3.089 -0.690 0.744 H15 E2C 39 E2C H16 H16 H 0 1 N N N -16.885 -36.056 6.046 -2.086 -0.730 -1.524 H16 E2C 40 E2C H17 H17 H 0 1 N N N -17.947 -34.782 5.356 -2.280 1.036 -1.640 H17 E2C 41 E2C H18 H18 H 0 1 N N N -18.443 -37.689 4.582 -0.813 1.327 0.338 H18 E2C 42 E2C H19 H19 H 0 1 N N N -17.066 -36.818 3.826 -0.620 -0.439 0.455 H19 E2C 43 E2C H20 H20 H 0 1 N N N -18.987 -34.966 3.466 0.383 -0.479 -1.813 H20 E2C 44 E2C H21 H21 H 0 1 N N N -20.011 -36.441 3.486 0.189 1.287 -1.929 H21 E2C 45 E2C H22 H22 H 0 1 N N N -20.319 -38.103 2.910 1.305 -1.886 -1.295 H22 E2C 46 E2C H23 H23 H 0 1 N N N -21.350 -39.707 -0.924 4.505 -3.449 1.055 H23 E2C 47 E2C H24 H24 H 0 1 N N N -19.878 -38.129 -2.024 4.999 -1.192 1.902 H24 E2C 48 E2C H25 H25 H 0 1 N N N -16.786 -34.639 2.964 0.787 2.916 -1.621 H25 E2C 49 E2C H26 H26 H 0 1 N N N -15.255 -33.204 1.700 1.689 5.158 -1.135 H26 E2C 50 E2C H27 H27 H 0 1 N N N -15.116 -33.277 -0.771 3.533 5.422 0.470 H27 E2C 51 E2C H28 H28 H 0 1 N N N -16.562 -34.922 -1.954 4.489 3.455 1.596 H28 E2C 52 # # 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 E2C CAI CAF DOUB Y N 1 E2C CAI CAU SING Y N 2 E2C CAG CAD DOUB Y N 3 E2C CAG CAT SING Y N 4 E2C OAR CAU SING N N 5 E2C OAR CAT SING N N 6 E2C CAF CAS SING Y N 7 E2C CAD CAE SING Y N 8 E2C CAU CAW DOUB Y N 9 E2C CAT CAV DOUB Y N 10 E2C CAS CLC SING N N 11 E2C CAS CAJ DOUB Y N 12 E2C CAE CAH DOUB Y N 13 E2C CAW CAJ SING Y N 14 E2C CAW NAY SING N N 15 E2C CAV CAH SING Y N 16 E2C CAV NAY SING N N 17 E2C NAY CAQ SING N N 18 E2C CAQ CAO SING N N 19 E2C CAO CAM SING N N 20 E2C CAM CAN SING N N 21 E2C CAN CAP SING N N 22 E2C CAP NAX SING N N 23 E2C CAK NAX SING N N 24 E2C CAK CAA SING N N 25 E2C NAX CAL SING N N 26 E2C CAB CAL SING N N 27 E2C CAA H1 SING N N 28 E2C CAA H2 SING N N 29 E2C CAA H3 SING N N 30 E2C CAK H4 SING N N 31 E2C CAK H5 SING N N 32 E2C CAL H7 SING N N 33 E2C CAL H8 SING N N 34 E2C CAB H9 SING N N 35 E2C CAB H10 SING N N 36 E2C CAB H11 SING N N 37 E2C CAP H12 SING N N 38 E2C CAP H13 SING N N 39 E2C CAN H14 SING N N 40 E2C CAN H15 SING N N 41 E2C CAM H16 SING N N 42 E2C CAM H17 SING N N 43 E2C CAO H18 SING N N 44 E2C CAO H19 SING N N 45 E2C CAQ H20 SING N N 46 E2C CAQ H21 SING N N 47 E2C CAJ H22 SING N N 48 E2C CAF H23 SING N N 49 E2C CAI H24 SING N N 50 E2C CAH H25 SING N N 51 E2C CAE H26 SING N N 52 E2C CAD H27 SING N N 53 E2C CAG H28 SING N N 54 # # 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 E2C InChI InChI 1.03 "InChI=1S/C21H27ClN2O/c1-3-23(4-2)14-8-5-9-15-24-18-10-6-7-11-20(18)25-21-13-12-17(22)16-19(21)24/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3" E2C InChIKey InChI 1.03 UVWATVYWPWOHHD-UHFFFAOYSA-N E2C SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCCCCN1c2ccccc2Oc3ccc(Cl)cc13" E2C SMILES CACTVS 3.385 "CCN(CC)CCCCCN1c2ccccc2Oc3ccc(Cl)cc13" E2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCCCCN1c2ccccc2Oc3c1cc(cc3)Cl" E2C SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCCCCN1c2ccccc2Oc3c1cc(cc3)Cl" # _pdbx_chem_comp_identifier.comp_id E2C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-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 E2C "Create component" 2019-10-02 PDBJ E2C "Initial release" 2020-05-27 RCSB ##